From e2fec0f38df7295a6708faf3fb4dd6eacb93bc56 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Tue, 13 Jul 2021 17:25:26 -0400 Subject: [PATCH 01/45] added F_Abstraction family with autogen tree --- .../kinetics/families/F_Abstraction/groups.py | 2788 +++++++++++++++++ .../kinetics/families/F_Abstraction/rules.py | 2723 ++++++++++++++++ .../F_Abstraction/training/dictionary.txt | 670 ++++ .../F_Abstraction/training/reactions.py | 676 ++++ 4 files changed, 6857 insertions(+) create mode 100644 input/kinetics/families/F_Abstraction/groups.py create mode 100644 input/kinetics/families/F_Abstraction/rules.py create mode 100644 input/kinetics/families/F_Abstraction/training/dictionary.txt create mode 100644 input/kinetics/families/F_Abstraction/training/reactions.py diff --git a/input/kinetics/families/F_Abstraction/groups.py b/input/kinetics/families/F_Abstraction/groups.py new file mode 100644 index 0000000000..f2d2609153 --- /dev/null +++ b/input/kinetics/families/F_Abstraction/groups.py @@ -0,0 +1,2788 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "F_Abstraction/groups" +shortDesc = "" +longDesc = """ +The reaction site *3 needs a lone pair in order to react. It cannot be 2S or 4S. +""" + +template(reactants=["Root"], products=["Root"], ownReverse=True) + +reversible = True + +reverseMap = {'*1': '*3', '*3': '*1'} + +reactantNum = 2 + +productNum = 2 + +autoGenerated = True + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*2', 1, '*3'], + ['GAIN_RADICAL', '*1', '1'], + ['LOSE_RADICAL', '*3', '1'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 R u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_1R->O", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 R u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_1R->O_3R->O", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_1R->O_3R->O_Ext-1O-R", + group = +""" +1 *1 O u[0,1,2,3] {2,S} {4,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_1R->O_3R->O_Ext-1O-R_3O-u1", + group = +""" +1 *1 O u0 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 O u1 +4 R!H u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_1R->O_3R->O_Ext-1O-R_N-3O-u1", + group = +""" +1 *1 O u[0,1,2,3] {2,S} {4,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 O u2 +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_1R->O_3R->O_Ext-1O-R_N-3O-u1_4R!H->C", + group = +""" +1 *1 O u[0,1,2,3] r0 {2,S} {4,[S,D,T,B,Q]} +2 *2 F1s u0 r0 {1,S} +3 *3 O u2 r0 +4 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_1R->O_3R->O_Ext-1O-R_N-3O-u1_N-4R!H->C", + group = +""" +1 *1 O u[0,1,2,3] r0 {2,S} {4,[S,D,T,B,Q]} +2 *2 F1s u0 r0 {1,S} +3 *3 O u2 r0 +4 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_1R->O_3R->O_1O-u0", + group = +""" +1 *1 O u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 O u1 +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_1R->O_3R->O_N-1O-u0", + group = +""" +1 *1 O u1 {2,S} +2 *2 F1s u0 {1,S} +3 *3 O u1 +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C", + group = +""" +1 *1 O u1 {2,S} +2 *2 F1s u0 {1,S} +3 *3 O u1 {4,S} +4 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C", + group = +""" +1 *1 O u1 {2,S} +2 *2 F1s u0 {1,S} +3 *3 O u1 {4,S} +4 [O,S,N,Si,P,F,I,Br,Cl] u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_1R->O_N-3R->O", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 [H,C,F] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_1R->O_N-3R->O_3CFH->C", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 Cl ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 17, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R", + group = +""" +1 *1 O u0 r0 {2,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} +4 Cl ux {3,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 18, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 Cl ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 [O,S,N,C,Si,P,F,I,Br] ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,S} +4 [O,S,N,C,Si,P,F,I,Br] ux {3,S} +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,S} +4 C ux {3,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Ext-1O-R", + group = +""" +1 *1 O u0 r0 {2,S} {6,[S,D,T,B,Q]} +2 *2 F1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} +4 C ux {3,S} {5,S} +5 C u0 r0 {4,S} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 23, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Ext-4BrCFINOPSSi-R", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,S} +4 C ux {3,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 24, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0", + group = +""" +1 *1 O u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,S} +4 [O,S,N,C,Si,P,F,I,Br] ux {3,S} +""", + kinetics = None, +) + +entry( + index = 25, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-1O-R", + group = +""" +1 *1 O u0 {2,S} {5,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,S} +4 C ux {3,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 26, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-1O-R_Ext-3C-R", + group = +""" +1 *1 O u0 {2,S} {5,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,S} {6,[S,D,T,B,Q]} +4 C ux {3,S} +5 O u0 r0 {1,S} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 27, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R", + group = +""" +1 *1 O u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,S} {5,[S,D,T,B,Q]} +4 C u0 {3,S} +5 C u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 28, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R_Sp-5R!H-3C", + group = +""" +1 *1 O u0 r0 {2,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} {5,S} +4 C u0 r0 {3,S} +5 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 29, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R_N-Sp-5R!H-3C", + group = +""" +1 *1 O u0 r0 {2,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} {5,[B,D,T,Q]} +4 C u0 r0 {3,S} +5 C u0 r0 {3,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 30, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-1O-u0", + group = +""" +1 *1 O u1 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,S} +4 [O,S,N,C,Si,P,F,I,Br] ux {3,S} +""", + kinetics = None, +) + +entry( + index = 31, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,[D,T]} +4 C ux {3,[D,T]} +""", + kinetics = None, +) + +entry( + index = 32, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R", + group = +""" +1 *1 O u0 {2,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,[D,T]} +4 C u0 r0 {3,[D,T]} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 33, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,[D,T]} +4 C ux {3,[D,T]} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 34, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-1O-R_4R!H->C", + group = +""" +1 *1 O u[0,1,2,3] r0 {2,S} {4,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u1 r0 +4 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 35, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-1O-R_N-4R!H->C", + group = +""" +1 *1 O u[0,1,2,3] r0 {2,S} {4,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u1 r0 +4 [O,S,N,Si,P,F,I,Br,Cl] u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 36, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u2 +""", + kinetics = None, +) + +entry( + index = 37, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0", + group = +""" +1 *1 O u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u2 +""", + kinetics = None, +) + +entry( + index = 38, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R", + group = +""" +1 *1 O u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 39, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R", + group = +""" +1 *1 O u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 40, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_4R!H->C", + group = +""" +1 *1 O u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 C u0 {3,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 41, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_4R!H->C_Ext-1O-R", + group = +""" +1 *1 O u0 r0 {2,S} {6,[S,D,T,B,Q]} +2 *2 F1s u0 r0 {1,S} +3 *3 C u2 r0 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 C u0 r0 {3,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 42, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_N-4R!H->C", + group = +""" +1 *1 O u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u2 {4,S} {5,S} +4 O ux {3,S} +5 R!H u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 43, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R", + group = +""" +1 *1 O u0 {2,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 44, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C", + group = +""" +1 *1 O u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u2 {4,S} +4 R!H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 45, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C", + group = +""" +1 *1 O u0 r0 {2,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u2 r0 {4,S} +4 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 46, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C", + group = +""" +1 *1 O u0 r0 {2,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u2 r0 {4,S} +4 O u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 47, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C", + group = +""" +1 *1 O u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u2 {4,D} +4 R!H ux {3,D} +""", + kinetics = None, +) + +entry( + index = 48, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_N-1O-u0", + group = +""" +1 *1 O u1 r0 {2,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u2 r0 +""", + kinetics = None, +) + +entry( + index = 49, + label = "Root_1R->O_N-3R->O_N-3CFH->C", + group = +""" +1 *1 O u[0,1,2,3] r0 {2,S} +2 *2 F1s u0 r0 {1,S} +3 *3 H u[1,2,3,4] r0 +""", + kinetics = None, +) + +entry( + index = 50, + label = "Root_N-1R->O", + group = +""" +1 *1 [S,N,C,Si,P,H,F,I,Br,Cl] u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 R u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 51, + label = "Root_N-1R->O_3R->O", + group = +""" +1 *1 [S,N,C,Si,P,H,F,I,Br,Cl] u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 52, + label = "Root_N-1R->O_3R->O_Ext-3O-R", + group = +""" +1 *1 [S,N,C,Si,P,H,F,I,Br,Cl] u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 53, + label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C", + group = +""" +1 *1 [S,N,C,Si,P,H,F,I,Br,Cl] u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 O u1 {4,S} +4 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 54, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C", + group = +""" +1 *1 [S,N,C,Si,P,H,F,I,Br,Cl] u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 55, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 56, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 57, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_5R!H->O", + group = +""" +1 *1 C u[0,1,2,3] r0 {2,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 r0 {1,S} +3 *3 O u[1,2,3,4] r0 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 O u0 r0 {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 58, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O", + group = +""" +1 *1 C u[0,1,2,3] {2,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 [S,N,C,Si,P,F,I,Br,Cl] ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 59, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_Sp-5BrBrCCClClFFIINNPPSSSiSi=1C", + group = +""" +1 *1 C u0 {2,S} {5,D} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 60, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_Ext-1C-R", + group = +""" +1 *1 C u0 r0 {2,S} {5,D} {6,[S,D,T,B,Q]} +2 *2 F1s u0 r0 {1,S} +3 *3 O u[1,2,3,4] r0 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 C u0 r0 {1,D} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 61, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} {5,S} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 [S,N,C,Si,P,F,I,Br,Cl] ux {1,S} +""", + kinetics = None, +) + +entry( + index = 62, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0", + group = +""" +1 *1 C u0 {2,S} {5,S} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 [S,N,C,Si,P,F,I,Br,Cl] ux {1,S} +""", + kinetics = None, +) + +entry( + index = 63, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_Ext-5BrCClFINPSSi-R", + group = +""" +1 *1 C u0 {2,S} {5,S} +2 *2 F1s u0 {1,S} +3 *3 O u1 {4,S} +4 O u0 r0 {3,S} +5 [S,N,C,Si,P,F,I,Br,Cl] ux {1,S} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 64, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_5BrCClFINPSSi->C", + group = +""" +1 *1 C u0 {2,S} {5,S} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 C ux {1,S} +""", + kinetics = None, +) + +entry( + index = 65, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_N-5BrCClFINPSSi->C", + group = +""" +1 *1 C u0 {2,S} {5,S} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 Cl ux {1,S} +""", + kinetics = None, +) + +entry( + index = 66, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_N-1C-u0", + group = +""" +1 *1 C u1 r0 {2,S} {5,S} +2 *2 F1s u0 r0 {1,S} +3 *3 O u[1,2,3,4] r0 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 [S,N,C,Si,P,F,I,Br,Cl] u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 67, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi->C", + group = +""" +1 *1 H u[0,1,2,3] r0 {2,S} +2 *2 F1s u0 r0 {1,S} +3 *3 O u[1,2,3,4] r0 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 68, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 69, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi", + group = +""" +1 *1 C u0 {2,S} {4,T} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 R!H u0 r0 {1,T} +""", + kinetics = None, +) + +entry( + index = 70, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,Q,B]} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 R!H ux {1,[S,D,Q,B]} +""", + kinetics = None, +) + +entry( + index = 71, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi", + group = +""" +1 *1 C u0 {2,S} {4,D} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 C ux {1,D} +""", + kinetics = None, +) + +entry( + index = 72, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R", + group = +""" +1 *1 C u0 {2,S} {4,D} {5,S} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 C ux {1,D} +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 73, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1", + group = +""" +1 *1 C u0 r0 {2,S} {4,D} {5,S} +2 *2 F1s u0 r0 {1,S} +3 *3 O u1 r0 +4 C ux {1,D} +5 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 74, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1", + group = +""" +1 *1 C u0 r0 {2,S} {4,D} {5,S} +2 *2 F1s u0 r0 {1,S} +3 *3 O u2 r0 +4 C ux {1,D} +5 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 75, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 R!H ux {1,S} +""", + kinetics = None, +) + +entry( + index = 76, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 R!H ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 77, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_Ext-1BrCClFHINPSSi-R", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 F1s u0 r0 {1,S} +3 *3 O u[1,2,3,4] r0 +4 R!H ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 78, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_4R!H->Cl", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 Cl ux {1,S} +""", + kinetics = None, +) + +entry( + index = 79, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 O u1 +4 [C,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 80, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_4CO->C", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 O u1 +4 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 81, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_4CO->C_Ext-4C-R_Ext-4C-R", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} +2 *2 F1s u0 r0 {1,S} +3 *3 O u1 r0 +4 C u0 r0 {1,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 82, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_N-4CO->C", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} +2 *2 F1s u0 r0 {1,S} +3 *3 O u1 r0 +4 O u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 83, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0", + group = +""" +1 *1 C u1 {2,S} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 84, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R", + group = +""" +1 *1 C u1 {2,S} {4,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 85, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi", + group = +""" +1 *1 C u1 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 R!H ux {1,S} +""", + kinetics = None, +) + +entry( + index = 86, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C", + group = +""" +1 *1 C u1 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 O u1 +4 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 87, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C_Ext-1BrCClFHINPSSi-R", + group = +""" +1 *1 C u1 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 O u1 +4 C u0 r0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 88, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C", + group = +""" +1 *1 C u1 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 O ux {1,S} +""", + kinetics = None, +) + +entry( + index = 89, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_Ext-1BrCClFHINPSSi-R", + group = +""" +1 *1 C u1 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 O u0 r0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 90, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_3O-u1", + group = +""" +1 *1 C u1 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 O u1 +4 O ux {1,S} +""", + kinetics = None, +) + +entry( + index = 91, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_N-3O-u1", + group = +""" +1 *1 C u1 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 O u2 +4 O ux {1,S} +""", + kinetics = None, +) + +entry( + index = 92, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi", + group = +""" +1 *1 C u1 {2,S} {4,[B,D,T,Q]} +2 *2 F1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 R!H u0 r0 {1,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 93, + label = "Root_N-1R->O_N-3R->O", + group = +""" +1 *1 [S,N,C,Si,P,H,F,I,Br,Cl] u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 [H,C,F] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 94, + label = "Root_N-1R->O_N-3R->O_3CFH->F", + group = +""" +1 *1 [S,N,C,Si,P,H,F,I,Br,Cl] u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 F u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 95, + label = "Root_N-1R->O_N-3R->O_3CFH->F_1BrCClFHINPSSi->H", + group = +""" +1 *1 H u0 r0 {2,S} +2 *2 F1s u0 r0 {1,S} +3 *3 F u1 r0 +""", + kinetics = None, +) + +entry( + index = 96, + label = "Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 F u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 97, + label = "Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} {4,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 F u[1,2,3,4] +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 98, + label = "Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_4R!H->O", + group = +""" +1 *1 C u0 r0 {2,S} {4,D} +2 *2 F1s u0 r0 {1,S} +3 *3 F u1 r0 +4 O u0 r0 {1,D} +""", + kinetics = None, +) + +entry( + index = 99, + label = "Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_N-4R!H->O", + group = +""" +1 *1 C u[0,1,2,3] {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 F u[1,2,3,4] +4 F ux {1,S} +""", + kinetics = None, +) + +entry( + index = 100, + label = "Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_N-4R!H->O_Ext-1CF-R", + group = +""" +1 *1 C u[0,1,2,3] r0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 r0 {1,S} +3 *3 F u[1,2,3,4] r0 +4 F ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 101, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F", + group = +""" +1 *1 [S,N,C,Si,P,H,F,I,Br,Cl] u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 [C,H] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 102, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F", + group = +""" +1 *1 F u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 [C,H] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 103, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C", + group = +""" +1 *1 F u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 104, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R", + group = +""" +1 *1 F u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 105, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R_Ext-3C-R", + group = +""" +1 *1 F u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 106, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R_Ext-3C-R_Ext-3C-R", + group = +""" +1 *1 F u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 107, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_N-3CH->C", + group = +""" +1 *1 F u0 r0 {2,S} +2 *2 F1s u0 r0 {1,S} +3 *3 H u1 r0 +""", + kinetics = None, +) + +entry( + index = 108, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F", + group = +""" +1 *1 [C,H] u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 [C,H] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 109, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 F1s u0 {1,S} +3 *3 [C,H] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 110, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 [C,H] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 111, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 112, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 113, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 114, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C", + group = +""" +1 *1 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 115, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_5R!H->O", + group = +""" +1 *1 C u0 r0 {2,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 r0 {1,S} +3 *3 C u[1,2,3,4] r0 {4,S} +4 C u0 r0 {3,S} +5 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 116, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O", + group = +""" +1 *1 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +5 [C,F] ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 117, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_Ext-4C-R_Ext-4C-R_Ext-3C-R", + group = +""" +1 *1 C u0 r0 {2,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 r0 {1,S} +3 *3 C u[1,2,3,4] r0 {4,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 C u0 r0 {3,S} +5 F ux {1,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 118, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_5CF->C", + group = +""" +1 *1 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 119, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_N-5CF->C", + group = +""" +1 *1 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +5 F ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 120, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C", + group = +""" +1 *1 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] {4,S} +4 F u0 {3,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 121, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C_5R!H->O", + group = +""" +1 *1 C u0 r0 {2,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 r0 {1,S} +3 *3 C u[1,2,3,4] r0 {4,S} +4 F u0 r0 {3,S} +5 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 122, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C_N-5R!H->O", + group = +""" +1 *1 C u0 r0 {2,S} {5,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u[1,2,3,4] r0 {4,S} +4 F u0 r0 {3,S} +5 C ux {1,S} +""", + kinetics = None, +) + +entry( + index = 123, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_4R!H->F", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] {4,[S,D,T,B,Q]} +4 F ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 124, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] {4,[S,D,T,B,Q]} +4 [C,O] ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 125, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 [C,O] ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 126, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_4CO->O", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,S} +4 O u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 127, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_4CO->O_Ext-3C-R", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} {5,[S,D,T,B,Q]} +4 O u0 r0 {3,S} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 128, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 129, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_Sp-4C=3C", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,D} +4 C ux {3,D} +""", + kinetics = None, +) + +entry( + index = 130, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_Sp-4C=3C_Ext-3C-R", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,D} {5,[S,D,T,B,Q]} +4 C ux {3,D} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 131, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,S} +4 C ux {3,S} +""", + kinetics = None, +) + +entry( + index = 132, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C_Ext-3C-R", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,S} {5,[S,D,T,B,Q]} +4 C ux {3,S} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 133, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C_Ext-4C-R", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,S} +4 C ux {3,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 134, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} +4 [C,O] ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 135, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 [C,O] ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 136, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 137, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O_5R!H->C", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 138, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O_N-5R!H->C", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 O ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 139, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_N-4CO->O", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u2 r0 {4,S} {5,S} +4 C u0 r0 {3,S} +5 R!H u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 140, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u2 {4,S} +4 [C,O] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 141, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C_4CO->C", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u2 r0 {4,S} +4 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 142, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C_N-4CO->C", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u2 r0 {4,S} +4 O u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 143, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_N-Sp-4CO-3C", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u2 {4,D} +4 [C,O] ux {3,D} +""", + kinetics = None, +) + +entry( + index = 144, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_4R!H->F", + group = +""" +1 *1 C u0 r0 {2,S} {4,[S,D,T,B,Q]} +2 *2 F1s u0 r0 {1,S} +3 *3 C u[1,2,3,4] r0 +4 F u0 r0 {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 145, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 [O,S,N,C,Si,P,I,Br,Cl] ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 146, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C", + group = +""" +1 *1 C u0 {2,S} {4,D} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 147, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R", + group = +""" +1 *1 C u0 r0 {2,S} {4,D} {5,[S,D,T,B,Q]} +2 *2 F1s u0 r0 {1,S} +3 *3 C u[1,2,3,4] r0 +4 C u0 r0 {1,D} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 148, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 [O,S,N,C,Si,P,I,Br,Cl] ux {1,S} +""", + kinetics = None, +) + +entry( + index = 149, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C ux {1,S} +""", + kinetics = None, +) + +entry( + index = 150, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C u0 {1,S} +5 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 151, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R_5R!H->C", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} {5,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u[1,2,3,4] r0 +4 C u0 r0 {1,S} +5 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 152, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R_N-5R!H->C", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} {5,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u[1,2,3,4] r0 +4 C u0 r0 {1,S} +5 [O,S,N,Si,P,F,I,Br,Cl] u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 153, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-4C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C ux {1,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 154, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u[1,2,3,4] r0 +4 O u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 155, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C", + group = +""" +1 *1 C u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 H u1 +""", + kinetics = None, +) + +entry( + index = 156, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 H u1 +4 R!H u0 {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 157, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_4R!H->O", + group = +""" +1 *1 C u0 r0 {2,S} {4,D} +2 *2 F1s u0 r0 {1,S} +3 *3 H u1 r0 +4 O u0 r0 {1,D} +""", + kinetics = None, +) + +entry( + index = 158, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 H u1 +4 [S,N,C,Si,P,F,I,Br,Cl] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 159, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_4BrCClFINPSSi->C", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} +2 *2 F1s u0 r0 {1,S} +3 *3 H u1 r0 +4 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 160, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 H u1 +4 F u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 161, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 H u1 +4 F u0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 162, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-1C-R_Ext-1C-R", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 F1s u0 r0 {1,S} +3 *3 H u1 r0 +4 F u0 r0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 163, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0", + group = +""" +1 *1 C u1 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 164, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C", + group = +""" +1 *1 C u1 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 R!H ux {1,S} +""", + kinetics = None, +) + +entry( + index = 165, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C", + group = +""" +1 *1 C u1 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 +4 C ux {1,S} +""", + kinetics = None, +) + +entry( + index = 166, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R", + group = +""" +1 *1 C u1 {2,S} {4,S} {5,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 +4 C ux {1,S} +5 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 167, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->C", + group = +""" +1 *1 C u1 r0 {2,S} {4,S} {5,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u1 r0 +4 C ux {1,S} +5 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 168, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->C", + group = +""" +1 *1 C u1 r0 {2,S} {4,S} {5,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u1 r0 +4 C ux {1,S} +5 [O,S,N,Si,P,F,I,Br,Cl] u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 169, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C", + group = +""" +1 *1 C u1 {2,S} {4,S} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 170, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_Ext-1C-R", + group = +""" +1 *1 C u1 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 O u0 r0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 171, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C", + group = +""" +1 *1 C u1 {2,S} {4,[B,D,T,Q]} +2 *2 F1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 R!H u0 r0 {1,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 172, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C", + group = +""" +1 *1 H u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 173, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R", + group = +""" +1 *1 H u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 R!H u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 174, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_4R!H->O", + group = +""" +1 *1 H u0 r0 {2,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u1 r0 {4,D} +4 O u0 r0 {3,D} +""", + kinetics = None, +) + +entry( + index = 175, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O", + group = +""" +1 *1 H u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,S} +4 [S,N,C,Si,P,F,I,Br,Cl] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 176, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_4BrCClFINPSSi->C", + group = +""" +1 *1 H u0 r0 {2,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} +4 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 177, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C", + group = +""" +1 *1 H u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,S} +4 F u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 178, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-3CH-R", + group = +""" +1 *1 H u0 {2,S} +2 *2 F1s u0 {1,S} +3 *3 C u1 {4,S} {5,[S,D,T,B,Q]} +4 F u0 {3,S} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 179, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-3CH-R_Ext-3CH-R", + group = +""" +1 *1 H u0 r0 {2,S} +2 *2 F1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 F u0 r0 {3,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_1R->O + L3: Root_1R->O_3R->O + L4: Root_1R->O_3R->O_Ext-1O-R + L5: Root_1R->O_3R->O_Ext-1O-R_3O-u1 + L5: Root_1R->O_3R->O_Ext-1O-R_N-3O-u1 + L6: Root_1R->O_3R->O_Ext-1O-R_N-3O-u1_4R!H->C + L6: Root_1R->O_3R->O_Ext-1O-R_N-3O-u1_N-4R!H->C + L4: Root_1R->O_3R->O_1O-u0 + L4: Root_1R->O_3R->O_N-1O-u0 + L5: Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C + L5: Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C + L3: Root_1R->O_N-3R->O + L4: Root_1R->O_N-3R->O_3CFH->C + L5: Root_1R->O_N-3R->O_3CFH->C_3C-u1 + L6: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R + L7: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl + L8: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R + L8: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R + L7: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl + L8: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C + L9: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R + L10: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Ext-1O-R + L10: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Ext-4BrCFINOPSSi-R + L9: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0 + L10: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-1O-R + L11: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-1O-R_Ext-3C-R + L10: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R + L11: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R_Sp-5R!H-3C + L11: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R_N-Sp-5R!H-3C + L9: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-1O-u0 + L8: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C + L9: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R + L9: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R + L6: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-1O-R_4R!H->C + L6: Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-1O-R_N-4R!H->C + L5: Root_1R->O_N-3R->O_3CFH->C_N-3C-u1 + L6: Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0 + L7: Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R + L8: Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R + L9: Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_4R!H->C + L10: Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_4R!H->C_Ext-1O-R + L9: Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_N-4R!H->C + L8: Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R + L8: Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C + L9: Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C + L9: Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C + L8: Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C + L6: Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_N-1O-u0 + L4: Root_1R->O_N-3R->O_N-3CFH->C + L2: Root_N-1R->O + L3: Root_N-1R->O_3R->O + L4: Root_N-1R->O_3R->O_Ext-3O-R + L5: Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C + L5: Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C + L6: Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C + L7: Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R + L8: Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_5R!H->O + L8: Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O + L9: Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_Sp-5BrBrCCClClFFIINNPPSSSiSi=1C + L10: Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_Ext-1C-R + L9: Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C + L10: Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0 + L11: Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_Ext-5BrCClFINPSSi-R + L11: Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_5BrCClFINPSSi->C + L11: Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_N-5BrCClFINPSSi->C + L10: Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_N-1C-u0 + L6: Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi->C + L4: Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0 + L5: Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi + L5: Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi + L6: Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi + L7: Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R + L8: Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1 + L8: Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1 + L6: Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi + L7: Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R + L8: Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_Ext-1BrCClFHINPSSi-R + L7: Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_4R!H->Cl + L7: Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl + L8: Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_4CO->C + L9: Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_4CO->C_Ext-4C-R_Ext-4C-R + L8: Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_N-4CO->C + L4: Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0 + L5: Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R + L6: Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi + L7: Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C + L8: Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C_Ext-1BrCClFHINPSSi-R + L7: Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C + L8: Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_Ext-1BrCClFHINPSSi-R + L8: Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_3O-u1 + L8: Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_N-3O-u1 + L6: Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi + L3: Root_N-1R->O_N-3R->O + L4: Root_N-1R->O_N-3R->O_3CFH->F + L5: Root_N-1R->O_N-3R->O_3CFH->F_1BrCClFHINPSSi->H + L5: Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H + L6: Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R + L7: Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_4R!H->O + L7: Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_N-4R!H->O + L8: Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_N-4R!H->O_Ext-1CF-R + L4: Root_N-1R->O_N-3R->O_N-3CFH->F + L5: Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F + L6: Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C + L7: Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R + L8: Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R_Ext-3C-R + L9: Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R_Ext-3C-R_Ext-3C-R + L6: Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_N-3CH->C + L5: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F + L6: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C + L7: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0 + L8: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C + L9: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R + L10: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R + L11: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C + L12: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_5R!H->O + L12: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O + L13: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_Ext-4C-R_Ext-4C-R_Ext-3C-R + L13: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_5CF->C + L13: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_N-5CF->C + L11: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C + L12: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C_5R!H->O + L12: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C_N-5R!H->O + L10: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_4R!H->F + L10: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F + L11: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1 + L12: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_4CO->O + L13: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_4CO->O_Ext-3C-R + L12: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O + L13: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_Sp-4C=3C + L14: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_Sp-4C=3C_Ext-3C-R + L13: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C + L14: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C_Ext-3C-R + L14: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C_Ext-4C-R + L11: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1 + L12: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R + L13: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O + L14: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O_5R!H->C + L14: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O_N-5R!H->C + L13: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_N-4CO->O + L12: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C + L13: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C_4CO->C + L13: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C_N-4CO->C + L12: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_N-Sp-4CO-3C + L9: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_4R!H->F + L9: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F + L10: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C + L11: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R + L10: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C + L11: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C + L12: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R + L13: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R_5R!H->C + L13: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R_N-5R!H->C + L12: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-4C-R + L11: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C + L8: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C + L9: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R + L10: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_4R!H->O + L10: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O + L11: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_4BrCClFINPSSi->C + L11: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C + L12: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-1C-R + L13: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-1C-R_Ext-1C-R + L7: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0 + L8: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C + L9: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C + L10: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R + L11: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->C + L11: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->C + L9: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C + L10: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_Ext-1C-R + L8: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C + L6: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C + L7: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R + L8: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_4R!H->O + L8: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O + L9: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_4BrCClFINPSSi->C + L9: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C + L10: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-3CH-R + L11: Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-3CH-R_Ext-3CH-R +""" +) + +forbidden( + label = "C_quintet", + group = +""" +1 *3 C u4 p0 c0 +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "disprop1_OS_rad", + group = +""" +1 *1 [C,N] u0 {2,S} {3,S} +2 [O,S] u1 {1,S} +3 *2 F1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +This group forbids `H[C,N][O,S].`, where the radical site is O or S, but the non-rad site isn't O or S. +""", +) + +forbidden( + label = "disprop1_base_case", + group = +""" +1 *1 R u0 {2,S} {3,S} +2 [C,N] u1 {1,S} +3 *2 F1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +Generally, we'd like to forbid `HR[R.]` from reacting here (`.` marks a radical), since this is a disprop reaction. +However, the following specific cases must not be forbidden here: `HO2`, `HSS`, `HOS`, `HSO` +(since they form the ground state triplets O2, S2, and SO). +This group forbids `HR[C,N].`, where the radical site isn't O or S +""", +) + +forbidden( + label = "disprop1_hyperS_H", + group = +""" +1 *1 S u0 p[0,1] {2,S} {3,S} +2 [O,S] u1 {1,S} +3 *2 F1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +This group forbids `H[S p0,1][O,S].`, where hypervalance S is allowed at the H site +""", +) + +forbidden( + label = "disprop1_hyperS_rad", + group = +""" +1 *1 [O,S] u0 {2,S} {3,S} +2 S u1 p[0,1] {1,S} +3 *2 F1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +This group forbids `H[O,S][S p0,1].`, where hypervalance S is allowed at the rad site +""", +) + +forbidden( + label = "disprop2", + group = +""" +1 R u0 {2,S} {3,D} +2 *1 R u0 {1,S} {4,S} +3 R u0 {1,D} {5,S} +4 *2 F1s u0 {2,S} +5 R u1 {3,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "disprop3", + group = +""" +1 R u0 {2,S} {3,T} +2 *1 R u0 {1,S} {4,S} +3 R u0 {1,T} {5,S} +4 *2 F1s u0 {2,S} +5 R u1 {3,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "disprop4", + group = +""" +1 R u0 {2,D} {3,S} +2 R u0 {1,D} {4,S} +3 R u0 {1,S} {5,D} +4 *1 R u0 {2,S} {6,S} +5 R u0 {3,D} {7,S} +6 *2 F1s u0 {4,S} +7 R u1 {5,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "disprop5", + group = +""" +1 R u0 {2,D} {3,S} +2 R u0 {1,D} {4,S} +3 R u0 {1,S} {5,D} +4 *1 R u0 {2,S} {6,S} +5 R u0 {3,D} {7,S} +6 *2 F1s u0 {4,S} +7 R u1 {5,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "disprop6_mul_bonds", + group = +""" +1 *1 R u0 {2,[D,T]} {3,S} +2 R u1 {1,[D,T]} +3 *2 F1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +Forbidding cases such as: +R + [HC]=CH2 <=> RH + [CH]=[CH] +R + [C]#CH <=> RH + [C]#[C] +R + [N]=NH <=> RH + [N]=[N] +""", +) + +forbidden( + label = "disprop7_birad", + group = +""" +1 *1 R u1 {2,S} {3,S} +2 [C,N] u1 {1,S} +3 *2 F1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +Forbidding cases such as: +R + [NH][NH] <=> RH + [N][NH] +""", +) + diff --git a/input/kinetics/families/F_Abstraction/rules.py b/input/kinetics/families/F_Abstraction/rules.py new file mode 100644 index 0000000000..dc81bbffd7 --- /dev/null +++ b/input/kinetics/families/F_Abstraction/rules.py @@ -0,0 +1,2723 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "F_Abstraction/rules" +shortDesc = "" +longDesc = """ +General comments go at the top of the file, + +or in a section(s) titled 'General' + +.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') + + +.. [MRHCBSQB3RRHO] M.R. Harper (mrharper_at_mit_dot_edu or michael.harper.jr_at_gmail_dot_com) +The geometries of all reactants, products, and the transition state were optimized using the CBS-QB3 calculations. The zero-point +energy is that computed by the CBS-QB3 calculations. The frequencies were computed with B3LYP/CBSB7. +In computing k(T), an asymmetric tunneling correction was employed, the calculated frequencies were scaled by 0.99, and the +temperatures used were: 300, 331, 370, 419, 482, 568, 692, 885, 1227, 2000 (evenly spaced on inverse temperature scale). + +.. [Tsang1990] W. Tsang; "Chemical kinetic database for combustion chemistry. Part IV. Isobutane" J. Phys. Chem. Ref. Data 19 (1990) 1-68 + +.. [Tsang1991] W. Tsang; "Chemical kinetic database for combustion chemistry. Part V. Propene" J. Phys. Chem. Ref. Data 20 (1991) 221-273 +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(8.78467e+28,'m^3/(mol*s)'), n=-6.38448, w0=(410841,'J/mol'), E0=(205137,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.4887935728354616, var=22.80004405709894, Tref=1000.0, N=132, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 132 training reactions at node Root + Total Standard Deviation in ln(k): 10.800612597165474"""), + rank = 11, + shortDesc = """BM rule fitted to 132 training reactions at node Root +Total Standard Deviation in ln(k): 10.800612597165474""", + longDesc = +""" +BM rule fitted to 132 training reactions at node Root +Total Standard Deviation in ln(k): 10.800612597165474 +""", +) + +entry( + index = 2, + label = "Root_1R->O", + kinetics = ArrheniusBM(A=(0.00546156,'m^3/(mol*s)'), n=2.85856, w0=(330803,'J/mol'), E0=(118159,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.01847775776966147, var=14.542108210780928, Tref=1000.0, N=33, data_mean=0.0, correlation='Root_1R->O',), comment="""BM rule fitted to 33 training reactions at node Root_1R->O + Total Standard Deviation in ln(k): 7.691306573373309"""), + rank = 11, + shortDesc = """BM rule fitted to 33 training reactions at node Root_1R->O +Total Standard Deviation in ln(k): 7.691306573373309""", + longDesc = +""" +BM rule fitted to 33 training reactions at node Root_1R->O +Total Standard Deviation in ln(k): 7.691306573373309 +""", +) + +entry( + index = 3, + label = "Root_N-1R->O", + kinetics = ArrheniusBM(A=(8.04071e+36,'m^3/(mol*s)'), n=-8.74359, w0=(437520,'J/mol'), E0=(223213,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6040793280768137, var=25.261291199878976, Tref=1000.0, N=99, data_mean=0.0, correlation='Root_N-1R->O',), comment="""BM rule fitted to 99 training reactions at node Root_N-1R->O + Total Standard Deviation in ln(k): 11.593708447982996"""), + rank = 11, + shortDesc = """BM rule fitted to 99 training reactions at node Root_N-1R->O +Total Standard Deviation in ln(k): 11.593708447982996""", + longDesc = +""" +BM rule fitted to 99 training reactions at node Root_N-1R->O +Total Standard Deviation in ln(k): 11.593708447982996 +""", +) + +entry( + index = 4, + label = "Root_1R->O_3R->O", + kinetics = ArrheniusBM(A=(1.57248e+58,'m^3/(mol*s)'), n=-14.8465, w0=(222000,'J/mol'), E0=(237010,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.7953720767048976, var=9.868724280704338, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R->O_3R->O',), comment="""BM rule fitted to 6 training reactions at node Root_1R->O_3R->O + Total Standard Deviation in ln(k): 8.29620247426518"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R->O_3R->O +Total Standard Deviation in ln(k): 8.29620247426518""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R->O_3R->O +Total Standard Deviation in ln(k): 8.29620247426518 +""", +) + +entry( + index = 5, + label = "Root_1R->O_N-3R->O", + kinetics = ArrheniusBM(A=(9.8225e-14,'m^3/(mol*s)'), n=5.99395, w0=(354981,'J/mol'), E0=(35498.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.15516074885255043, var=16.149763058025595, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_1R->O_N-3R->O',), comment="""BM rule fitted to 27 training reactions at node Root_1R->O_N-3R->O + Total Standard Deviation in ln(k): 8.446233432326483"""), + rank = 11, + shortDesc = """BM rule fitted to 27 training reactions at node Root_1R->O_N-3R->O +Total Standard Deviation in ln(k): 8.446233432326483""", + longDesc = +""" +BM rule fitted to 27 training reactions at node Root_1R->O_N-3R->O +Total Standard Deviation in ln(k): 8.446233432326483 +""", +) + +entry( + index = 6, + label = "Root_N-1R->O_3R->O", + kinetics = ArrheniusBM(A=(6.15784e-13,'m^3/(mol*s)'), n=6.04834, w0=(354981,'J/mol'), E0=(35498.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1745085862731796, var=8.471305790924811, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_N-1R->O_3R->O',), comment="""BM rule fitted to 27 training reactions at node Root_N-1R->O_3R->O + Total Standard Deviation in ln(k): 6.273347009888863"""), + rank = 11, + shortDesc = """BM rule fitted to 27 training reactions at node Root_N-1R->O_3R->O +Total Standard Deviation in ln(k): 6.273347009888863""", + longDesc = +""" +BM rule fitted to 27 training reactions at node Root_N-1R->O_3R->O +Total Standard Deviation in ln(k): 6.273347009888863 +""", +) + +entry( + index = 7, + label = "Root_N-1R->O_N-3R->O", + kinetics = ArrheniusBM(A=(3.14522e+34,'m^3/(mol*s)'), n=-8.13683, w0=(468472,'J/mol'), E0=(215568,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.5495326535589553, var=32.748389657870675, Tref=1000.0, N=72, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O',), comment="""BM rule fitted to 72 training reactions at node Root_N-1R->O_N-3R->O + Total Standard Deviation in ln(k): 12.853074109491555"""), + rank = 11, + shortDesc = """BM rule fitted to 72 training reactions at node Root_N-1R->O_N-3R->O +Total Standard Deviation in ln(k): 12.853074109491555""", + longDesc = +""" +BM rule fitted to 72 training reactions at node Root_N-1R->O_N-3R->O +Total Standard Deviation in ln(k): 12.853074109491555 +""", +) + +entry( + index = 8, + label = "Root_1R->O_3R->O_Ext-1O-R", + kinetics = ArrheniusBM(A=(9.50684e+53,'m^3/(mol*s)'), n=-13.5934, w0=(222000,'J/mol'), E0=(225074,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08753785633515945, var=28.008039755476897, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R->O_3R->O_Ext-1O-R + Total Standard Deviation in ln(k): 10.829528140188767"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->O_3R->O_Ext-1O-R +Total Standard Deviation in ln(k): 10.829528140188767""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R->O_3R->O_Ext-1O-R +Total Standard Deviation in ln(k): 10.829528140188767 +""", +) + +entry( + index = 9, + label = "Root_1R->O_3R->O_1O-u0", + kinetics = ArrheniusBM(A=(2.99935e-05,'m^3/(mol*s)'), n=4.01289, w0=(222000,'J/mol'), E0=(22200,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_1O-u0',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_1O-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 10, + label = "Root_1R->O_3R->O_N-1O-u0", + kinetics = ArrheniusBM(A=(0.329575,'m^3/(mol*s)'), n=2.30206, w0=(222000,'J/mol'), E0=(120704,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03713926538722931, var=0.10946379467839873, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_3R->O_N-1O-u0',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_N-1O-u0 + Total Standard Deviation in ln(k): 0.7565876155043457"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_N-1O-u0 +Total Standard Deviation in ln(k): 0.7565876155043457""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_N-1O-u0 +Total Standard Deviation in ln(k): 0.7565876155043457 +""", +) + +entry( + index = 11, + label = "Root_1R->O_N-3R->O_3CFH->C", + kinetics = ArrheniusBM(A=(2.09273e-14,'m^3/(mol*s)'), n=6.16638, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1624935529159007, var=13.168511404316224, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C',), comment="""BM rule fitted to 26 training reactions at node Root_1R->O_N-3R->O_3CFH->C + Total Standard Deviation in ln(k): 7.683146841680539"""), + rank = 11, + shortDesc = """BM rule fitted to 26 training reactions at node Root_1R->O_N-3R->O_3CFH->C +Total Standard Deviation in ln(k): 7.683146841680539""", + longDesc = +""" +BM rule fitted to 26 training reactions at node Root_1R->O_N-3R->O_3CFH->C +Total Standard Deviation in ln(k): 7.683146841680539 +""", +) + +entry( + index = 12, + label = "Root_1R->O_N-3R->O_N-3CFH->C", + kinetics = ArrheniusBM(A=(188.681,'m^3/(mol*s)'), n=2.15358, w0=(393500,'J/mol'), E0=(39350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_N-3CFH->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_N-3CFH->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_N-3CFH->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_N-3CFH->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 13, + label = "Root_N-1R->O_3R->O_Ext-3O-R", + kinetics = ArrheniusBM(A=(2.04599e-12,'m^3/(mol*s)'), n=5.95128, w0=(357500,'J/mol'), E0=(35750,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.15636523448813933, var=7.948211212813177, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R + Total Standard Deviation in ln(k): 6.044741293489853"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R +Total Standard Deviation in ln(k): 6.044741293489853""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R +Total Standard Deviation in ln(k): 6.044741293489853 +""", +) + +entry( + index = 14, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0", + kinetics = ArrheniusBM(A=(2.21956e-19,'m^3/(mol*s)'), n=7.9755, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2788693585598425, var=6.43973158053964, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0 + Total Standard Deviation in ln(k): 5.7880180522067635"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0 +Total Standard Deviation in ln(k): 5.7880180522067635""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0 +Total Standard Deviation in ln(k): 5.7880180522067635 +""", +) + +entry( + index = 15, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0", + kinetics = ArrheniusBM(A=(0.000177411,'m^3/(mol*s)'), n=3.4339, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05134086265292892, var=14.958473479399446, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0 + Total Standard Deviation in ln(k): 7.882547775402072"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0 +Total Standard Deviation in ln(k): 7.882547775402072""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0 +Total Standard Deviation in ln(k): 7.882547775402072 +""", +) + +entry( + index = 16, + label = "Root_N-1R->O_N-3R->O_3CFH->F", + kinetics = ArrheniusBM(A=(97385.7,'m^3/(mol*s)'), n=0.73315, w0=(331429,'J/mol'), E0=(33142.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04543208822892779, var=1.9573248697977497, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_3CFH->F',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F + Total Standard Deviation in ln(k): 2.9188640986166017"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F +Total Standard Deviation in ln(k): 2.9188640986166017""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F +Total Standard Deviation in ln(k): 2.9188640986166017 +""", +) + +entry( + index = 17, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F", + kinetics = ArrheniusBM(A=(9.2666e+22,'m^3/(mol*s)'), n=-4.74688, w0=(483231,'J/mol'), E0=(192934,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.37212390103520143, var=34.96715900087185, Tref=1000.0, N=65, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F',), comment="""BM rule fitted to 65 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F + Total Standard Deviation in ln(k): 12.789591747363197"""), + rank = 11, + shortDesc = """BM rule fitted to 65 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F +Total Standard Deviation in ln(k): 12.789591747363197""", + longDesc = +""" +BM rule fitted to 65 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F +Total Standard Deviation in ln(k): 12.789591747363197 +""", +) + +entry( + index = 18, + label = "Root_1R->O_3R->O_Ext-1O-R_3O-u1", + kinetics = ArrheniusBM(A=(0.0487535,'m^3/(mol*s)'), n=3.06244, w0=(222000,'J/mol'), E0=(22200,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 19, + label = "Root_1R->O_3R->O_Ext-1O-R_N-3O-u1", + kinetics = ArrheniusBM(A=(6.52723,'m^3/(mol*s)'), n=1.98959, w0=(222000,'J/mol'), E0=(118211,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02935573976520705, var=0.14075700629316643, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R_N-3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_Ext-1O-R_N-3O-u1 + Total Standard Deviation in ln(k): 0.8258865615642318"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_Ext-1O-R_N-3O-u1 +Total Standard Deviation in ln(k): 0.8258865615642318""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_Ext-1O-R_N-3O-u1 +Total Standard Deviation in ln(k): 0.8258865615642318 +""", +) + +entry( + index = 20, + label = "Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C", + kinetics = ArrheniusBM(A=(0.0552802,'m^3/(mol*s)'), n=2.52847, w0=(222000,'J/mol'), E0=(119820,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 21, + label = "Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(0.00111026,'m^3/(mol*s)'), n=2.89721, w0=(222000,'J/mol'), E0=(106112,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 22, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1", + kinetics = ArrheniusBM(A=(1.24823e-19,'m^3/(mol*s)'), n=7.67739, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.24722111772064775, var=4.931576187700041, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1',), comment="""BM rule fitted to 17 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1 + Total Standard Deviation in ln(k): 5.073104330523289"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1 +Total Standard Deviation in ln(k): 5.073104330523289""", + longDesc = +""" +BM rule fitted to 17 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1 +Total Standard Deviation in ln(k): 5.073104330523289 +""", +) + +entry( + index = 23, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1", + kinetics = ArrheniusBM(A=(0.000154549,'m^3/(mol*s)'), n=3.31223, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0024525976788391177, var=19.525205422314997, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_N-3C-u1',), comment="""BM rule fitted to 9 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1 + Total Standard Deviation in ln(k): 8.864552277854601"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1 +Total Standard Deviation in ln(k): 8.864552277854601""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1 +Total Standard Deviation in ln(k): 8.864552277854601 +""", +) + +entry( + index = 24, + label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C", + kinetics = ArrheniusBM(A=(1.42819e-06,'m^3/(mol*s)'), n=4.29373, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 25, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(1.47722e-11,'m^3/(mol*s)'), n=5.6801, w0=(357944,'J/mol'), E0=(35794.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.13954016191919755, var=9.063544844171751, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C + Total Standard Deviation in ln(k): 6.386003071910343"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C +Total Standard Deviation in ln(k): 6.386003071910343""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C +Total Standard Deviation in ln(k): 6.386003071910343 +""", +) + +entry( + index = 26, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi", + kinetics = ArrheniusBM(A=(1.72013,'m^3/(mol*s)'), n=2.4493, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 27, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi", + kinetics = ArrheniusBM(A=(1.00581e-18,'m^3/(mol*s)'), n=7.78025, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2691554807570094, var=7.0999581494971755, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi + Total Standard Deviation in ln(k): 6.018036350970901"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi +Total Standard Deviation in ln(k): 6.018036350970901""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi +Total Standard Deviation in ln(k): 6.018036350970901 +""", +) + +entry( + index = 28, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R", + kinetics = ArrheniusBM(A=(0.00939528,'m^3/(mol*s)'), n=2.92328, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.026294303046248396, var=16.885074199594314, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R + Total Standard Deviation in ln(k): 8.303813590284808"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 8.303813590284808""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 8.303813590284808 +""", +) + +entry( + index = 29, + label = "Root_N-1R->O_N-3R->O_3CFH->F_1BrCClFHINPSSi->H", + kinetics = ArrheniusBM(A=(0.0577854,'m^3/(mol*s)'), n=2.62625, w0=(360000,'J/mol'), E0=(36000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3854301666465253, var=0.9609060278365511, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_3CFH->F_1BrCClFHINPSSi->H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_1BrCClFHINPSSi->H + Total Standard Deviation in ln(k): 2.933575389249798"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_1BrCClFHINPSSi->H +Total Standard Deviation in ln(k): 2.933575389249798""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_1BrCClFHINPSSi->H +Total Standard Deviation in ln(k): 2.933575389249798 +""", +) + +entry( + index = 30, + label = "Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H", + kinetics = ArrheniusBM(A=(3.01413e+07,'m^3/(mol*s)'), n=-0.0240909, w0=(320000,'J/mol'), E0=(32000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0386306418606146, var=1.5732727919425211, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H + Total Standard Deviation in ln(k): 2.6116045596714987"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H +Total Standard Deviation in ln(k): 2.6116045596714987""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H +Total Standard Deviation in ln(k): 2.6116045596714987 +""", +) + +entry( + index = 31, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F", + kinetics = ArrheniusBM(A=(3258.2,'m^3/(mol*s)'), n=0.941778, w0=(331429,'J/mol'), E0=(33142.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0299143331907759, var=2.8893453770197914, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F + Total Standard Deviation in ln(k): 3.482825266877825"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F +Total Standard Deviation in ln(k): 3.482825266877825""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F +Total Standard Deviation in ln(k): 3.482825266877825 +""", +) + +entry( + index = 32, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F", + kinetics = ArrheniusBM(A=(11.0527,'m^3/(mol*s)'), n=1.73736, w0=(501552,'J/mol'), E0=(149963,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03761997933070907, var=38.555754927633984, Tref=1000.0, N=58, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F',), comment="""BM rule fitted to 58 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F + Total Standard Deviation in ln(k): 12.542580325369455"""), + rank = 11, + shortDesc = """BM rule fitted to 58 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F +Total Standard Deviation in ln(k): 12.542580325369455""", + longDesc = +""" +BM rule fitted to 58 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F +Total Standard Deviation in ln(k): 12.542580325369455 +""", +) + +entry( + index = 33, + label = "Root_1R->O_3R->O_Ext-1O-R_N-3O-u1_4R!H->C", + kinetics = ArrheniusBM(A=(0.640932,'m^3/(mol*s)'), n=2.39839, w0=(222000,'J/mol'), E0=(123802,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R_N-3O-u1_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_N-3O-u1_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_N-3O-u1_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_N-3O-u1_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 34, + label = "Root_1R->O_3R->O_Ext-1O-R_N-3O-u1_N-4R!H->C", + kinetics = ArrheniusBM(A=(0.0839177,'m^3/(mol*s)'), n=2.53937, w0=(222000,'J/mol'), E0=(112434,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R_N-3O-u1_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_N-3O-u1_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_N-3O-u1_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_N-3O-u1_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 35, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.49137e-20,'m^3/(mol*s)'), n=7.81578, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.25504555942845647, var=4.626033160428342, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R',), comment="""BM rule fitted to 15 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R + Total Standard Deviation in ln(k): 4.952645311352376"""), + rank = 11, + shortDesc = """BM rule fitted to 15 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 4.952645311352376""", + longDesc = +""" +BM rule fitted to 15 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 4.952645311352376 +""", +) + +entry( + index = 36, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-1O-R_4R!H->C", + kinetics = ArrheniusBM(A=(0.000476496,'m^3/(mol*s)'), n=3.27616, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-1O-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-1O-R_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-1O-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-1O-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 37, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-1O-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(0.000849095,'m^3/(mol*s)'), n=3.17369, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-1O-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-1O-R_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-1O-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-1O-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 38, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0", + kinetics = ArrheniusBM(A=(0.00462438,'m^3/(mol*s)'), n=2.88898, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.026219391307740456, var=20.34067741353229, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0',), comment="""BM rule fitted to 8 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0 + Total Standard Deviation in ln(k): 9.107361398467269"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0 +Total Standard Deviation in ln(k): 9.107361398467269""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0 +Total Standard Deviation in ln(k): 9.107361398467269 +""", +) + +entry( + index = 39, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_N-1O-u0", + kinetics = ArrheniusBM(A=(0.0391196,'m^3/(mol*s)'), n=2.49957, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_N-1O-u0',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_N-1O-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_N-1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_N-1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 40, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C", + kinetics = ArrheniusBM(A=(7.55574e-13,'m^3/(mol*s)'), n=6.0254, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.15819783577559415, var=6.314678996638406, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C + Total Standard Deviation in ln(k): 5.435185796085838"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C +Total Standard Deviation in ln(k): 5.435185796085838""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C +Total Standard Deviation in ln(k): 5.435185796085838 +""", +) + +entry( + index = 41, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi->C", + kinetics = ArrheniusBM(A=(0.0192658,'m^3/(mol*s)'), n=3.05869, w0=(393500,'J/mol'), E0=(39350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 42, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi", + kinetics = ArrheniusBM(A=(4.17491e-22,'m^3/(mol*s)'), n=8.83058, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3362193007036281, var=26.408898740619986, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi + Total Standard Deviation in ln(k): 11.147023312568622"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi +Total Standard Deviation in ln(k): 11.147023312568622""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi +Total Standard Deviation in ln(k): 11.147023312568622 +""", +) + +entry( + index = 43, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi", + kinetics = ArrheniusBM(A=(4.93688e-17,'m^3/(mol*s)'), n=7.25509, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2356235707682487, var=6.083619708854371, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi + Total Standard Deviation in ln(k): 5.536697057720324"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi +Total Standard Deviation in ln(k): 5.536697057720324""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi +Total Standard Deviation in ln(k): 5.536697057720324 +""", +) + +entry( + index = 44, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi", + kinetics = ArrheniusBM(A=(0.532224,'m^3/(mol*s)'), n=2.40066, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0028685516197031035, var=21.020464677530406, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi + Total Standard Deviation in ln(k): 9.198532898208695"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi +Total Standard Deviation in ln(k): 9.198532898208695""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi +Total Standard Deviation in ln(k): 9.198532898208695 +""", +) + +entry( + index = 45, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi", + kinetics = ArrheniusBM(A=(0.0387235,'m^3/(mol*s)'), n=2.8378, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 46, + label = "Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R", + kinetics = ArrheniusBM(A=(9.97654e+07,'m^3/(mol*s)'), n=-0.200889, w0=(320000,'J/mol'), E0=(32000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0265584834573785, var=2.3657766429344305, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R + Total Standard Deviation in ln(k): 3.150229194194175"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R +Total Standard Deviation in ln(k): 3.150229194194175""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R +Total Standard Deviation in ln(k): 3.150229194194175 +""", +) + +entry( + index = 47, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C", + kinetics = ArrheniusBM(A=(48339.6,'m^3/(mol*s)'), n=0.436192, w0=(320000,'J/mol'), E0=(32000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.02408438344513273, var=0.5019752739533132, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C + Total Standard Deviation in ln(k): 1.4808726067825593"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C +Total Standard Deviation in ln(k): 1.4808726067825593""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C +Total Standard Deviation in ln(k): 1.4808726067825593 +""", +) + +entry( + index = 48, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_N-3CH->C", + kinetics = ArrheniusBM(A=(3.84296,'m^3/(mol*s)'), n=2.20574, w0=(360000,'J/mol'), E0=(36000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6692812243519491, var=0.9609060278364027, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_N-3CH->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_N-3CH->C + Total Standard Deviation in ln(k): 3.6467690015748317"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_N-3CH->C +Total Standard Deviation in ln(k): 3.6467690015748317""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_N-3CH->C +Total Standard Deviation in ln(k): 3.6467690015748317 +""", +) + +entry( + index = 49, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C", + kinetics = ArrheniusBM(A=(0.00201846,'m^3/(mol*s)'), n=2.92936, w0=(495435,'J/mol'), E0=(140657,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.013273464069812071, var=35.17687532448327, Tref=1000.0, N=46, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C',), comment="""BM rule fitted to 46 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C + Total Standard Deviation in ln(k): 11.923453477632396"""), + rank = 11, + shortDesc = """BM rule fitted to 46 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C +Total Standard Deviation in ln(k): 11.923453477632396""", + longDesc = +""" +BM rule fitted to 46 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C +Total Standard Deviation in ln(k): 11.923453477632396 +""", +) + +entry( + index = 50, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C", + kinetics = ArrheniusBM(A=(5.74191e+09,'m^3/(mol*s)'), n=-1.17425, w0=(525000,'J/mol'), E0=(173669,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.15328163565144917, var=51.25100260613659, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C + Total Standard Deviation in ln(k): 14.736989177506622"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C +Total Standard Deviation in ln(k): 14.736989177506622""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C +Total Standard Deviation in ln(k): 14.736989177506622 +""", +) + +entry( + index = 51, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(5.49046e-26,'m^3/(mol*s)'), n=9.38964, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3327689673506645, var=0.07407895714845698, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl',), comment="""BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl + Total Standard Deviation in ln(k): 1.3817406955698213"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl +Total Standard Deviation in ln(k): 1.3817406955698213""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl +Total Standard Deviation in ln(k): 1.3817406955698213 +""", +) + +entry( + index = 52, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(9.85923e-19,'m^3/(mol*s)'), n=7.42231, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2356147074001311, var=3.7329384146101683, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl',), comment="""BM rule fitted to 12 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl + Total Standard Deviation in ln(k): 4.465308044127896"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 4.465308044127896""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 4.465308044127896 +""", +) + +entry( + index = 53, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.297177,'m^3/(mol*s)'), n=2.33269, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05689406089570303, var=23.671972508903306, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R',), comment="""BM rule fitted to 7 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R + Total Standard Deviation in ln(k): 9.896758146301446"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R +Total Standard Deviation in ln(k): 9.896758146301446""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R +Total Standard Deviation in ln(k): 9.896758146301446 +""", +) + +entry( + index = 54, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.10562e-12,'m^3/(mol*s)'), n=5.94627, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.15356899515662342, var=7.323710128631917, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R + Total Standard Deviation in ln(k): 5.811136813440013"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 5.811136813440013""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 5.811136813440013 +""", +) + +entry( + index = 55, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R", + kinetics = ArrheniusBM(A=(7.11294e-15,'m^3/(mol*s)'), n=6.71706, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.5134766165460327, var=0.690220448585621, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R + Total Standard Deviation in ln(k): 10.493354714095197"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 10.493354714095197""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 10.493354714095197 +""", +) + +entry( + index = 56, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R", + kinetics = ArrheniusBM(A=(5.23275e-18,'m^3/(mol*s)'), n=7.56477, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.688102149872853, var=29.172611800688376, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R + Total Standard Deviation in ln(k): 22.607061343265773"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 22.607061343265773""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 22.607061343265773 +""", +) + +entry( + index = 57, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_4R!H->Cl", + kinetics = ArrheniusBM(A=(0.00381903,'m^3/(mol*s)'), n=3.24993, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_4R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 58, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(2.26272e-14,'m^3/(mol*s)'), n=6.42856, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1980139044022901, var=3.0656399567510455, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl + Total Standard Deviation in ln(k): 4.0076068065297195"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl +Total Standard Deviation in ln(k): 4.0076068065297195""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl +Total Standard Deviation in ln(k): 4.0076068065297195 +""", +) + +entry( + index = 59, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C", + kinetics = ArrheniusBM(A=(2.62347,'m^3/(mol*s)'), n=2.22813, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2963153646008864, var=29.457481448673217, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C + Total Standard Deviation in ln(k): 11.625159847610592"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C +Total Standard Deviation in ln(k): 11.625159847610592""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C +Total Standard Deviation in ln(k): 11.625159847610592 +""", +) + +entry( + index = 60, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C", + kinetics = ArrheniusBM(A=(0.183755,'m^3/(mol*s)'), n=2.51569, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.01910788558130034, var=37.3303580558227, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C + Total Standard Deviation in ln(k): 12.296655310086123"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C +Total Standard Deviation in ln(k): 12.296655310086123""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C +Total Standard Deviation in ln(k): 12.296655310086123 +""", +) + +entry( + index = 61, + label = "Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_4R!H->O", + kinetics = ArrheniusBM(A=(1.99295e+09,'m^3/(mol*s)'), n=-0.632959, w0=(320000,'J/mol'), E0=(32000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.5551482553889073, var=0.960906027836823, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_4R!H->O + Total Standard Deviation in ln(k): 3.360002747899277"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_4R!H->O +Total Standard Deviation in ln(k): 3.360002747899277""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_4R!H->O +Total Standard Deviation in ln(k): 3.360002747899277 +""", +) + +entry( + index = 62, + label = "Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_N-4R!H->O", + kinetics = ArrheniusBM(A=(4.9942e+06,'m^3/(mol*s)'), n=0.231181, w0=(320000,'J/mol'), E0=(32000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.127722950403335, var=26.079836360346846, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_N-4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_N-4R!H->O + Total Standard Deviation in ln(k): 13.071340267074275"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_N-4R!H->O +Total Standard Deviation in ln(k): 13.071340267074275""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_N-4R!H->O +Total Standard Deviation in ln(k): 13.071340267074275 +""", +) + +entry( + index = 63, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(58716.8,'m^3/(mol*s)'), n=0.378639, w0=(320000,'J/mol'), E0=(32000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.020906567161643637, var=0.2608617441749449, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R + Total Standard Deviation in ln(k): 1.0764400103544418"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R +Total Standard Deviation in ln(k): 1.0764400103544418""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R +Total Standard Deviation in ln(k): 1.0764400103544418 +""", +) + +entry( + index = 64, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0", + kinetics = ArrheniusBM(A=(4.04966,'m^3/(mol*s)'), n=1.96977, w0=(497000,'J/mol'), E0=(144851,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02895214053930591, var=38.35616850804335, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0',), comment="""BM rule fitted to 40 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0 + Total Standard Deviation in ln(k): 12.488540933766275"""), + rank = 11, + shortDesc = """BM rule fitted to 40 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0 +Total Standard Deviation in ln(k): 12.488540933766275""", + longDesc = +""" +BM rule fitted to 40 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0 +Total Standard Deviation in ln(k): 12.488540933766275 +""", +) + +entry( + index = 65, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0", + kinetics = ArrheniusBM(A=(1.64218e+07,'m^3/(mol*s)'), n=-0.105107, w0=(485000,'J/mol'), E0=(180272,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.22124444763326373, var=9.408359297958176, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0 + Total Standard Deviation in ln(k): 6.705024281171459"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0 +Total Standard Deviation in ln(k): 6.705024281171459""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0 +Total Standard Deviation in ln(k): 6.705024281171459 +""", +) + +entry( + index = 66, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R", + kinetics = ArrheniusBM(A=(1.7505e+12,'m^3/(mol*s)'), n=-1.96257, w0=(525000,'J/mol'), E0=(174961,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.19784793536423737, var=64.97819327940041, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R + Total Standard Deviation in ln(k): 16.657084854313343"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R +Total Standard Deviation in ln(k): 16.657084854313343""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R +Total Standard Deviation in ln(k): 16.657084854313343 +""", +) + +entry( + index = 67, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R", + kinetics = ArrheniusBM(A=(7.71299e-05,'m^3/(mol*s)'), n=3.03221, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 68, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.85918e-06,'m^3/(mol*s)'), n=3.7472, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 69, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C", + kinetics = ArrheniusBM(A=(5.74886e-16,'m^3/(mol*s)'), n=6.58226, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.18999525896923575, var=1.5650398247745507, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C',), comment="""BM rule fitted to 9 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C + Total Standard Deviation in ln(k): 2.985329712631087"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 2.985329712631087""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 2.985329712631087 +""", +) + +entry( + index = 70, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C", + kinetics = ArrheniusBM(A=(4.97311e-27,'m^3/(mol*s)'), n=9.94247, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.37247305393162494, var=17.15182280551588, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C',), comment="""BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C + Total Standard Deviation in ln(k): 9.238423995876666"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 9.238423995876666""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 9.238423995876666 +""", +) + +entry( + index = 71, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.23084e+12,'m^3/(mol*s)'), n=-1.21549, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.24576662242553837, var=1.8464043534076287, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 3.3415874602362727"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.3415874602362727""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.3415874602362727 +""", +) + +entry( + index = 72, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R", + kinetics = ArrheniusBM(A=(7.91658e-06,'m^3/(mol*s)'), n=3.24946, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 73, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(8.18801e-11,'m^3/(mol*s)'), n=5.08894, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2509046752593258, var=0.3198106349141868, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C + Total Standard Deviation in ln(k): 4.276690389631595"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C +Total Standard Deviation in ln(k): 4.276690389631595""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C +Total Standard Deviation in ln(k): 4.276690389631595 +""", +) + +entry( + index = 74, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(8.02782e-05,'m^3/(mol*s)'), n=3.4195, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 75, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_5R!H->O", + kinetics = ArrheniusBM(A=(3.55718e-06,'m^3/(mol*s)'), n=3.53988, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 76, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O", + kinetics = ArrheniusBM(A=(1.56111e-13,'m^3/(mol*s)'), n=6.27134, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1742732561936205, var=8.193773201737132, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O + Total Standard Deviation in ln(k): 6.1763800720655535"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O +Total Standard Deviation in ln(k): 6.1763800720655535""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O +Total Standard Deviation in ln(k): 6.1763800720655535 +""", +) + +entry( + index = 77, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1", + kinetics = ArrheniusBM(A=(0.0379121,'m^3/(mol*s)'), n=2.90824, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 78, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1", + kinetics = ArrheniusBM(A=(7.30096,'m^3/(mol*s)'), n=2.36151, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 79, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_Ext-1BrCClFHINPSSi-R", + kinetics = ArrheniusBM(A=(0.0308105,'m^3/(mol*s)'), n=2.88761, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_Ext-1BrCClFHINPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 80, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_4CO->C", + kinetics = ArrheniusBM(A=(2.82154e-16,'m^3/(mol*s)'), n=6.96308, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.3271961102935776, var=0.10106532836810057, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_4CO->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_4CO->C + Total Standard Deviation in ln(k): 8.997110010818872"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_4CO->C +Total Standard Deviation in ln(k): 8.997110010818872""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_4CO->C +Total Standard Deviation in ln(k): 8.997110010818872 +""", +) + +entry( + index = 81, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_N-4CO->C", + kinetics = ArrheniusBM(A=(0.00678858,'m^3/(mol*s)'), n=3.1372, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_N-4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_N-4CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_N-4CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_N-4CO->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 82, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C_Ext-1BrCClFHINPSSi-R", + kinetics = ArrheniusBM(A=(0.0952393,'m^3/(mol*s)'), n=2.75763, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C_Ext-1BrCClFHINPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 83, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_Ext-1BrCClFHINPSSi-R", + kinetics = ArrheniusBM(A=(0.0446012,'m^3/(mol*s)'), n=2.65475, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_Ext-1BrCClFHINPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 84, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_3O-u1", + kinetics = ArrheniusBM(A=(0.00474579,'m^3/(mol*s)'), n=2.96408, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 85, + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_N-3O-u1", + kinetics = ArrheniusBM(A=(1.32859,'m^3/(mol*s)'), n=2.43214, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_N-3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 86, + label = "Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_N-4R!H->O_Ext-1CF-R", + kinetics = ArrheniusBM(A=(1.01241e+11,'m^3/(mol*s)'), n=-0.712343, w0=(320000,'J/mol'), E0=(32000,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_N-4R!H->O_Ext-1CF-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_N-4R!H->O_Ext-1CF-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_N-4R!H->O_Ext-1CF-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_3CFH->F_N-1BrCClFHINPSSi->H_Ext-1CF-R_N-4R!H->O_Ext-1CF-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 87, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(21476.1,'m^3/(mol*s)'), n=0.504852, w0=(320000,'J/mol'), E0=(32000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.027875404831498134, var=0.2711846437048365, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 1.1140123528522476"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 1.1140123528522476""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 1.1140123528522476 +""", +) + +entry( + index = 88, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C", + kinetics = ArrheniusBM(A=(3.3258e-06,'m^3/(mol*s)'), n=3.71016, w0=(485000,'J/mol'), E0=(132537,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.020272401382813592, var=40.0996508285819, Tref=1000.0, N=28, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C',), comment="""BM rule fitted to 28 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C + Total Standard Deviation in ln(k): 12.745777240055112"""), + rank = 11, + shortDesc = """BM rule fitted to 28 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C +Total Standard Deviation in ln(k): 12.745777240055112""", + longDesc = +""" +BM rule fitted to 28 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C +Total Standard Deviation in ln(k): 12.745777240055112 +""", +) + +entry( + index = 89, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C", + kinetics = ArrheniusBM(A=(1.53963e+13,'m^3/(mol*s)'), n=-1.61469, w0=(525000,'J/mol'), E0=(170028,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12572316523688595, var=42.35463494623351, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C + Total Standard Deviation in ln(k): 13.36279117083685"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C +Total Standard Deviation in ln(k): 13.36279117083685""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C +Total Standard Deviation in ln(k): 13.36279117083685 +""", +) + +entry( + index = 90, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(521134,'m^3/(mol*s)'), n=0.387983, w0=(485000,'J/mol'), E0=(180404,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.17241509234118216, var=12.78679497461014, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C + Total Standard Deviation in ln(k): 7.601861395628112"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 7.601861395628112""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 7.601861395628112 +""", +) + +entry( + index = 91, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(1.28573e-06,'m^3/(mol*s)'), n=3.56699, w0=(485000,'J/mol'), E0=(48500,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 92, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_4R!H->O", + kinetics = ArrheniusBM(A=(274.502,'m^3/(mol*s)'), n=1.01742, w0=(525000,'J/mol'), E0=(42270.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7208456881690469e-15, var=2.0639189730426997e-28, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_4R!H->O + Total Standard Deviation in ln(k): 3.312445063892648e-14"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_4R!H->O +Total Standard Deviation in ln(k): 3.312445063892648e-14""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_4R!H->O +Total Standard Deviation in ln(k): 3.312445063892648e-14 +""", +) + +entry( + index = 93, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O", + kinetics = ArrheniusBM(A=(2.47222,'m^3/(mol*s)'), n=1.52616, w0=(525000,'J/mol'), E0=(177287,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01728024655805243, var=7.185118885179754, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O + Total Standard Deviation in ln(k): 5.417124527402398"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O +Total Standard Deviation in ln(k): 5.417124527402398""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O +Total Standard Deviation in ln(k): 5.417124527402398 +""", +) + +entry( + index = 94, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(3.67795e-18,'m^3/(mol*s)'), n=7.1915, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.21267445005356395, var=0.06812177183619142, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R + Total Standard Deviation in ln(k): 1.0575967341270556"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 1.0575967341270556""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 1.0575967341270556 +""", +) + +entry( + index = 95, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0", + kinetics = ArrheniusBM(A=(4.59897e-14,'m^3/(mol*s)'), n=6.05833, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.15313016968629564, var=1.4687863274669513, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0',), comment="""BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0 + Total Standard Deviation in ln(k): 2.8143576795194476"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0 +Total Standard Deviation in ln(k): 2.8143576795194476""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0 +Total Standard Deviation in ln(k): 2.8143576795194476 +""", +) + +entry( + index = 96, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-1O-u0", + kinetics = ArrheniusBM(A=(3.99453,'m^3/(mol*s)'), n=1.8271, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-1O-u0',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-1O-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 97, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R", + kinetics = ArrheniusBM(A=(0.000493877,'m^3/(mol*s)'), n=3.13091, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 98, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(1.71908e-05,'m^3/(mol*s)'), n=3.59799, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 99, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_4R!H->C", + kinetics = ArrheniusBM(A=(3.37562e+10,'m^3/(mol*s)'), n=-0.767873, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.7086826882892017, var=1.6400841424518575, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_4R!H->C + Total Standard Deviation in ln(k): 9.373114809379146"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_4R!H->C +Total Standard Deviation in ln(k): 9.373114809379146""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_4R!H->C +Total Standard Deviation in ln(k): 9.373114809379146 +""", +) + +entry( + index = 100, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(1.23555e-08,'m^3/(mol*s)'), n=4.72058, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 101, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C", + kinetics = ArrheniusBM(A=(2.41917e-05,'m^3/(mol*s)'), n=3.5172, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 102, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C", + kinetics = ArrheniusBM(A=(4.33685e-06,'m^3/(mol*s)'), n=3.64876, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 103, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_Sp-5BrBrCCClClFFIINNPPSSSiSi=1C", + kinetics = ArrheniusBM(A=(4.21084e-15,'m^3/(mol*s)'), n=6.77562, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.7740884642740191, var=0.00606822146475164, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_Sp-5BrBrCCClClFFIINNPPSSSiSi=1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_Sp-5BrBrCCClClFFIINNPPSSSiSi=1C + Total Standard Deviation in ln(k): 4.613675140764854"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_Sp-5BrBrCCClClFFIINNPPSSSiSi=1C +Total Standard Deviation in ln(k): 4.613675140764854""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_Sp-5BrBrCCClClFFIINNPPSSSiSi=1C +Total Standard Deviation in ln(k): 4.613675140764854 +""", +) + +entry( + index = 104, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C", + kinetics = ArrheniusBM(A=(9.50536e-13,'m^3/(mol*s)'), n=6.01921, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1663458129650766, var=17.006586613290324, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C + Total Standard Deviation in ln(k): 8.685289894823784"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C +Total Standard Deviation in ln(k): 8.685289894823784""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C +Total Standard Deviation in ln(k): 8.685289894823784 +""", +) + +entry( + index = 105, + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_4CO->C_Ext-4C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.00185843,'m^3/(mol*s)'), n=3.22261, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_4CO->C_Ext-4C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_4CO->C_Ext-4C-R_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_4CO->C_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-4R!H->Cl_4CO->C_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 106, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.65e+06,'m^3/(mol*s)'), n=0, w0=(320000,'J/mol'), E0=(32000,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_1BrCClFHINPSSi->F_3CH->C_Ext-3C-R_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 107, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(6.43855e-18,'m^3/(mol*s)'), n=7.14341, w0=(485000,'J/mol'), E0=(97786.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.18402182569569125, var=45.42554561848692, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R',), comment="""BM rule fitted to 20 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R + Total Standard Deviation in ln(k): 13.97397528838754"""), + rank = 11, + shortDesc = """BM rule fitted to 20 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R +Total Standard Deviation in ln(k): 13.97397528838754""", + longDesc = +""" +BM rule fitted to 20 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R +Total Standard Deviation in ln(k): 13.97397528838754 +""", +) + +entry( + index = 108, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_4R!H->F", + kinetics = ArrheniusBM(A=(0.0964,'m^3/(mol*s)'), n=2.41, w0=(485000,'J/mol'), E0=(68083,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_4R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_4R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_4R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_4R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 109, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F", + kinetics = ArrheniusBM(A=(1.18407e-06,'m^3/(mol*s)'), n=3.92451, w0=(485000,'J/mol'), E0=(170274,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.013333982321667718, var=2.341218942635411, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F + Total Standard Deviation in ln(k): 3.1009560822152067"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F +Total Standard Deviation in ln(k): 3.1009560822152067""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F +Total Standard Deviation in ln(k): 3.1009560822152067 +""", +) + +entry( + index = 110, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.37379e+17,'m^3/(mol*s)'), n=-2.8111, w0=(525000,'J/mol'), E0=(173393,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1929525742478792, var=52.55608857552154, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R + Total Standard Deviation in ln(k): 15.018248318902437"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R +Total Standard Deviation in ln(k): 15.018248318902437""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R +Total Standard Deviation in ln(k): 15.018248318902437 +""", +) + +entry( + index = 111, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C", + kinetics = ArrheniusBM(A=(5.75131e+07,'m^3/(mol*s)'), n=-0.317486, w0=(485000,'J/mol'), E0=(180460,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.17592987804682242, var=33.89054175610318, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C + Total Standard Deviation in ln(k): 12.112717121817955"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C +Total Standard Deviation in ln(k): 12.112717121817955""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C +Total Standard Deviation in ln(k): 12.112717121817955 +""", +) + +entry( + index = 112, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C", + kinetics = ArrheniusBM(A=(156.901,'m^3/(mol*s)'), n=1.58124, w0=(485000,'J/mol'), E0=(179363,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06875736121202176, var=10.147090870361966, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C + Total Standard Deviation in ln(k): 6.5587402794106735"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C +Total Standard Deviation in ln(k): 6.5587402794106735""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C +Total Standard Deviation in ln(k): 6.5587402794106735 +""", +) + +entry( + index = 113, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_4BrCClFINPSSi->C", + kinetics = ArrheniusBM(A=(38.9593,'m^3/(mol*s)'), n=1.15314, w0=(525000,'J/mol'), E0=(149167,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=7.105427357600158e-15, var=3.266278578067554e-27, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_4BrCClFINPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_4BrCClFINPSSi->C + Total Standard Deviation in ln(k): 1.3242617968776676e-13"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_4BrCClFINPSSi->C +Total Standard Deviation in ln(k): 1.3242617968776676e-13""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_4BrCClFINPSSi->C +Total Standard Deviation in ln(k): 1.3242617968776676e-13 +""", +) + +entry( + index = 114, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C", + kinetics = ArrheniusBM(A=(0.203357,'m^3/(mol*s)'), n=1.85344, w0=(525000,'J/mol'), E0=(185246,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.014134804715025585, var=1.3806567324099637, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C + Total Standard Deviation in ln(k): 2.39110537073851"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C +Total Standard Deviation in ln(k): 2.39110537073851""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C +Total Standard Deviation in ln(k): 2.39110537073851 +""", +) + +entry( + index = 115, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Ext-1O-R", + kinetics = ArrheniusBM(A=(8.66494e-05,'m^3/(mol*s)'), n=3.25251, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Ext-1O-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Ext-1O-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Ext-1O-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Ext-1O-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 116, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Ext-4BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(7.78646e-05,'m^3/(mol*s)'), n=3.27081, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Ext-4BrCFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 117, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-1O-R", + kinetics = ArrheniusBM(A=(5.93338e-15,'m^3/(mol*s)'), n=6.24187, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.6767481435309115, var=0.003599597201544746, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-1O-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-1O-R + Total Standard Deviation in ln(k): 6.8457752233214215"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-1O-R +Total Standard Deviation in ln(k): 6.8457752233214215""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-1O-R +Total Standard Deviation in ln(k): 6.8457752233214215 +""", +) + +entry( + index = 118, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R", + kinetics = ArrheniusBM(A=(7.21673e-14,'m^3/(mol*s)'), n=6.05636, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.129617103770459, var=4.312988567682566, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R + Total Standard Deviation in ln(k): 9.514177618192498"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R +Total Standard Deviation in ln(k): 9.514177618192498""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R +Total Standard Deviation in ln(k): 9.514177618192498 +""", +) + +entry( + index = 119, + label = "Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_4R!H->C_Ext-1O-R", + kinetics = ArrheniusBM(A=(0.53284,'m^3/(mol*s)'), n=2.34576, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_4R!H->C_Ext-1O-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_4R!H->C_Ext-1O-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_4R!H->C_Ext-1O-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-3C-R_4R!H->C_Ext-1O-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 120, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(8.38302e-05,'m^3/(mol*s)'), n=3.60203, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 121, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0", + kinetics = ArrheniusBM(A=(1.86752e-19,'m^3/(mol*s)'), n=8.02172, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.267331334783395, var=0.5211829382440627, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0 + Total Standard Deviation in ln(k): 2.118965183763332"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0 +Total Standard Deviation in ln(k): 2.118965183763332""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0 +Total Standard Deviation in ln(k): 2.118965183763332 +""", +) + +entry( + index = 122, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_N-1C-u0", + kinetics = ArrheniusBM(A=(0.000115787,'m^3/(mol*s)'), n=3.43806, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_N-1C-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_N-1C-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_N-1C-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_N-1C-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 123, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.74497e+11,'m^3/(mol*s)'), n=-1.50288, w0=(485000,'J/mol'), E0=(74096.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07685340693933024, var=4.9255733332096066, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R + Total Standard Deviation in ln(k): 4.642334413317349"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 4.642334413317349""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 4.642334413317349 +""", +) + +entry( + index = 124, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_4R!H->F", + kinetics = ArrheniusBM(A=(3.84009e-06,'m^3/(mol*s)'), n=3.394, w0=(485000,'J/mol'), E0=(58912.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_4R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_4R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_4R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_4R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 125, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F", + kinetics = ArrheniusBM(A=(101015,'m^3/(mol*s)'), n=0.719189, w0=(485000,'J/mol'), E0=(188127,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.18703354518789098, var=7.562110945463186, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F',), comment="""BM rule fitted to 13 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F + Total Standard Deviation in ln(k): 5.982813182309724"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F +Total Standard Deviation in ln(k): 5.982813182309724""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F +Total Standard Deviation in ln(k): 5.982813182309724 +""", +) + +entry( + index = 126, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C", + kinetics = ArrheniusBM(A=(1.98065e-07,'m^3/(mol*s)'), n=4.18767, w0=(485000,'J/mol'), E0=(176965,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=5.5894666507659404e-05, var=0.9693719512841332, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C + Total Standard Deviation in ln(k): 1.9739362095107178"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C +Total Standard Deviation in ln(k): 1.9739362095107178""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C +Total Standard Deviation in ln(k): 1.9739362095107178 +""", +) + +entry( + index = 127, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C", + kinetics = ArrheniusBM(A=(1.39778e-05,'m^3/(mol*s)'), n=3.5943, w0=(485000,'J/mol'), E0=(169170,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.029564212116525136, var=3.3298013412750778, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C + Total Standard Deviation in ln(k): 3.732471039896878"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C +Total Standard Deviation in ln(k): 3.732471039896878""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C +Total Standard Deviation in ln(k): 3.732471039896878 +""", +) + +entry( + index = 128, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_4R!H->O", + kinetics = ArrheniusBM(A=(2.97193e+07,'m^3/(mol*s)'), n=-0.0923208, w0=(525000,'J/mol'), E0=(42282.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.7755575615628514e-16, var=1.6029900113123836e-29, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_4R!H->O + Total Standard Deviation in ln(k): 8.723805809771637e-15"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_4R!H->O +Total Standard Deviation in ln(k): 8.723805809771637e-15""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_4R!H->O +Total Standard Deviation in ln(k): 8.723805809771637e-15 +""", +) + +entry( + index = 129, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O", + kinetics = ArrheniusBM(A=(4.41365e+06,'m^3/(mol*s)'), n=0.331565, w0=(525000,'J/mol'), E0=(178183,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.030153810444676105, var=9.792245825238517, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O + Total Standard Deviation in ln(k): 6.349093480788056"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O +Total Standard Deviation in ln(k): 6.349093480788056""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O +Total Standard Deviation in ln(k): 6.349093480788056 +""", +) + +entry( + index = 130, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00145226,'m^3/(mol*s)'), n=2.99928, w0=(485000,'J/mol'), E0=(150111,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01523902092730193, var=3.2682109819200096, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 3.662487961470511"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.662487961470511""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.662487961470511 +""", +) + +entry( + index = 131, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.71639e-05,'m^3/(mol*s)'), n=3.56319, w0=(485000,'J/mol'), E0=(150385,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 132, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-3CH-R", + kinetics = ArrheniusBM(A=(0.000648872,'m^3/(mol*s)'), n=2.5954, w0=(525000,'J/mol'), E0=(185402,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.008011585092201273, var=0.07418139365724122, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-3CH-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-3CH-R + Total Standard Deviation in ln(k): 0.5661444974015927"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-3CH-R +Total Standard Deviation in ln(k): 0.5661444974015927""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-3CH-R +Total Standard Deviation in ln(k): 0.5661444974015927 +""", +) + +entry( + index = 133, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-1O-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.00346669,'m^3/(mol*s)'), n=2.70977, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-1O-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-1O-R_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-1O-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-1O-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 134, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R_Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(1.83515e-06,'m^3/(mol*s)'), n=3.99398, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R_Sp-5R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R_Sp-5R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R_Sp-5R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R_Sp-5R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 135, + label = "Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R_N-Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(0.000643764,'m^3/(mol*s)'), n=2.99108, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R_N-Sp-5R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R_N-Sp-5R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_1O-u0_Ext-3C-R_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 136, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_Ext-5BrCClFINPSSi-R", + kinetics = ArrheniusBM(A=(5.69582e-06,'m^3/(mol*s)'), n=3.94767, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_Ext-5BrCClFINPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_Ext-5BrCClFINPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_Ext-5BrCClFINPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_Ext-5BrCClFINPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 137, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_5BrCClFINPSSi->C", + kinetics = ArrheniusBM(A=(5.27349e-06,'m^3/(mol*s)'), n=3.9638, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_5BrCClFINPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_5BrCClFINPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_5BrCClFINPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_5BrCClFINPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 138, + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_N-5BrCClFINPSSi->C", + kinetics = ArrheniusBM(A=(6.65995e-06,'m^3/(mol*s)'), n=3.94804, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_N-5BrCClFINPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_N-5BrCClFINPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_N-5BrCClFINPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-5R!H->O_N-Sp-5BrBrCCClClFFIINNPPSSSiSi=1C_1C-u0_N-5BrCClFINPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 139, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C", + kinetics = ArrheniusBM(A=(1.18087e+12,'m^3/(mol*s)'), n=-1.72333, w0=(485000,'J/mol'), E0=(77787.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07248463590892681, var=9.888819399217423, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C + Total Standard Deviation in ln(k): 6.486311015718294"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C +Total Standard Deviation in ln(k): 6.486311015718294""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C +Total Standard Deviation in ln(k): 6.486311015718294 +""", +) + +entry( + index = 140, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(6.99631e+08,'m^3/(mol*s)'), n=-0.844408, w0=(485000,'J/mol'), E0=(65124.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.003991012989907948, var=2.765856103509407, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C + Total Standard Deviation in ln(k): 3.3440751506986266"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C +Total Standard Deviation in ln(k): 3.3440751506986266""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C +Total Standard Deviation in ln(k): 3.3440751506986266 +""", +) + +entry( + index = 141, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1", + kinetics = ArrheniusBM(A=(4.57438e-06,'m^3/(mol*s)'), n=3.74673, w0=(485000,'J/mol'), E0=(175267,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0169091122407432, var=3.1489191766923104, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1 + Total Standard Deviation in ln(k): 3.5999265361008708"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1 +Total Standard Deviation in ln(k): 3.5999265361008708""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1 +Total Standard Deviation in ln(k): 3.5999265361008708 +""", +) + +entry( + index = 142, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1", + kinetics = ArrheniusBM(A=(5.87084,'m^3/(mol*s)'), n=2.00334, w0=(485000,'J/mol'), E0=(169005,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.18676736288242687, var=12.231274908733644, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1 + Total Standard Deviation in ln(k): 7.4804727583775845"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1 +Total Standard Deviation in ln(k): 7.4804727583775845""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1 +Total Standard Deviation in ln(k): 7.4804727583775845 +""", +) + +entry( + index = 143, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.5027e-05,'m^3/(mol*s)'), n=3.59925, w0=(485000,'J/mol'), E0=(180542,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 144, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C", + kinetics = ArrheniusBM(A=(2.64593e-05,'m^3/(mol*s)'), n=3.51437, w0=(485000,'J/mol'), E0=(168388,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03353608159788866, var=4.7021217407257225, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C + Total Standard Deviation in ln(k): 4.431404484864095"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C +Total Standard Deviation in ln(k): 4.431404484864095""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C +Total Standard Deviation in ln(k): 4.431404484864095 +""", +) + +entry( + index = 145, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C", + kinetics = ArrheniusBM(A=(5.29538e-06,'m^3/(mol*s)'), n=3.74, w0=(485000,'J/mol'), E0=(175524,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 146, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_4BrCClFINPSSi->C", + kinetics = ArrheniusBM(A=(3.49783e+08,'m^3/(mol*s)'), n=-0.190181, w0=(525000,'J/mol'), E0=(148797,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-7.216449660063544e-15, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_4BrCClFINPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_4BrCClFINPSSi->C + Total Standard Deviation in ln(k): 1.8131783065486293e-14"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_4BrCClFINPSSi->C +Total Standard Deviation in ln(k): 1.8131783065486293e-14""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_4BrCClFINPSSi->C +Total Standard Deviation in ln(k): 1.8131783065486293e-14 +""", +) + +entry( + index = 147, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C", + kinetics = ArrheniusBM(A=(172909,'m^3/(mol*s)'), n=0.734537, w0=(525000,'J/mol'), E0=(186381,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02355627985006888, var=0.9829368301626673, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C + Total Standard Deviation in ln(k): 2.0467445531762056"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C +Total Standard Deviation in ln(k): 2.0467445531762056""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C +Total Standard Deviation in ln(k): 2.0467445531762056 +""", +) + +entry( + index = 148, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->C", + kinetics = ArrheniusBM(A=(4.47723e-05,'m^3/(mol*s)'), n=3.46134, w0=(485000,'J/mol'), E0=(153463,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 149, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(3.5032e-05,'m^3/(mol*s)'), n=3.5135, w0=(485000,'J/mol'), E0=(143442,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 150, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-3CH-R_Ext-3CH-R", + kinetics = ArrheniusBM(A=(0.0010964,'m^3/(mol*s)'), n=2.5574, w0=(525000,'J/mol'), E0=(186114,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.9428902930941035e-14, var=2.4460851037674356e-27, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-3CH-R_Ext-3CH-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-3CH-R_Ext-3CH-R + Total Standard Deviation in ln(k): 1.479663509627408e-13"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-3CH-R_Ext-3CH-R +Total Standard Deviation in ln(k): 1.479663509627408e-13""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_N-1CH->C_Ext-3CH-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-3CH-R_Ext-3CH-R +Total Standard Deviation in ln(k): 1.479663509627408e-13 +""", +) + +entry( + index = 151, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_5R!H->O", + kinetics = ArrheniusBM(A=(300000,'m^3/(mol*s)'), n=0, w0=(485000,'J/mol'), E0=(71601.2,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 152, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O", + kinetics = ArrheniusBM(A=(4.65238e+12,'m^3/(mol*s)'), n=-1.82985, w0=(485000,'J/mol'), E0=(76201.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06446505530931997, var=9.531089354840619, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O + Total Standard Deviation in ln(k): 6.35108333340074"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O +Total Standard Deviation in ln(k): 6.35108333340074""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O +Total Standard Deviation in ln(k): 6.35108333340074 +""", +) + +entry( + index = 153, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C_5R!H->O", + kinetics = ArrheniusBM(A=(2e+06,'m^3/(mol*s)'), n=0, w0=(485000,'J/mol'), E0=(60327.1,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C_5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 154, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C_N-5R!H->O", + kinetics = ArrheniusBM(A=(500000,'m^3/(mol*s)'), n=0, w0=(485000,'J/mol'), E0=(58526.8,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C_N-5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C_N-5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_N-4R!H->C_N-5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 155, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_4CO->O", + kinetics = ArrheniusBM(A=(0.000336201,'m^3/(mol*s)'), n=3.25307, w0=(485000,'J/mol'), E0=(169444,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01478493898391874, var=24.848703892903735, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_4CO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_4CO->O + Total Standard Deviation in ln(k): 10.030446584775426"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_4CO->O +Total Standard Deviation in ln(k): 10.030446584775426""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_4CO->O +Total Standard Deviation in ln(k): 10.030446584775426 +""", +) + +entry( + index = 156, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O", + kinetics = ArrheniusBM(A=(2.52196e-07,'m^3/(mol*s)'), n=4.09544, w0=(485000,'J/mol'), E0=(176540,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0043179176979719425, var=0.3364138793521485, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O + Total Standard Deviation in ln(k): 1.1736193706558342"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O +Total Standard Deviation in ln(k): 1.1736193706558342""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O +Total Standard Deviation in ln(k): 1.1736193706558342 +""", +) + +entry( + index = 157, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.02801e-06,'m^3/(mol*s)'), n=4.1278, w0=(485000,'J/mol'), E0=(147613,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03722150037496022, var=0.14117931941902592, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R + Total Standard Deviation in ln(k): 0.8467772392611741"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 0.8467772392611741""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 0.8467772392611741 +""", +) + +entry( + index = 158, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C", + kinetics = ArrheniusBM(A=(0.000235004,'m^3/(mol*s)'), n=3.19486, w0=(485000,'J/mol'), E0=(179003,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0005189499870718598, var=24.018014794453205, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C + Total Standard Deviation in ln(k): 9.826145181724515"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C +Total Standard Deviation in ln(k): 9.826145181724515""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C +Total Standard Deviation in ln(k): 9.826145181724515 +""", +) + +entry( + index = 159, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_N-Sp-4CO-3C", + kinetics = ArrheniusBM(A=(1.97404e-09,'m^3/(mol*s)'), n=4.3496, w0=(485000,'J/mol'), E0=(48500,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_N-Sp-4CO-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_N-Sp-4CO-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_N-Sp-4CO-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_N-Sp-4CO-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 160, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.11671e-05,'m^3/(mol*s)'), n=3.49958, w0=(485000,'J/mol'), E0=(159893,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.010610137368484684, var=12.617966593133893, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R + Total Standard Deviation in ln(k): 7.147833923938062"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 7.147833923938062""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 7.147833923938062 +""", +) + +entry( + index = 161, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(4.51365e-06,'m^3/(mol*s)'), n=3.78897, w0=(485000,'J/mol'), E0=(177779,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 162, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(985.256,'m^3/(mol*s)'), n=1.40729, w0=(525000,'J/mol'), E0=(186064,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.007294082459230069, var=0.4417967943835712, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-1C-R + Total Standard Deviation in ln(k): 1.3508300677744975"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 1.3508300677744975""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 1.3508300677744975 +""", +) + +entry( + index = 163, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_Ext-4C-R_Ext-4C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(44713.3,'m^3/(mol*s)'), n=0.232655, w0=(485000,'J/mol'), E0=(56538.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_Ext-4C-R_Ext-4C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_Ext-4C-R_Ext-4C-R_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_Ext-4C-R_Ext-4C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_Ext-4C-R_Ext-4C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 164, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_5CF->C", + kinetics = ArrheniusBM(A=(5.37784e+07,'m^3/(mol*s)'), n=-0.294997, w0=(485000,'J/mol'), E0=(74183.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_5CF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_5CF->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_5CF->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_5CF->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 165, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_N-5CF->C", + kinetics = ArrheniusBM(A=(3.20615e+07,'m^3/(mol*s)'), n=-0.0623422, w0=(485000,'J/mol'), E0=(60947.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_N-5CF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_N-5CF->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_N-5CF->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_Ext-1C-R_4R!H->C_N-5R!H->O_N-5CF->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 166, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_4CO->O_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.70352e-09,'m^3/(mol*s)'), n=4.77004, w0=(485000,'J/mol'), E0=(144580,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_4CO->O_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_4CO->O_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_4CO->O_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_4CO->O_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 167, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_Sp-4C=3C", + kinetics = ArrheniusBM(A=(4.7621e-06,'m^3/(mol*s)'), n=3.70949, w0=(485000,'J/mol'), E0=(182151,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.4311660551369507e-05, var=0.026872770462439747, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_Sp-4C=3C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_Sp-4C=3C + Total Standard Deviation in ln(k): 0.3286956277293367"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_Sp-4C=3C +Total Standard Deviation in ln(k): 0.3286956277293367""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_Sp-4C=3C +Total Standard Deviation in ln(k): 0.3286956277293367 +""", +) + +entry( + index = 168, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C", + kinetics = ArrheniusBM(A=(2.5414e-07,'m^3/(mol*s)'), n=4.10045, w0=(485000,'J/mol'), E0=(174571,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005312506283599704, var=0.34888895989869806, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C + Total Standard Deviation in ln(k): 1.1974813288596242"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C +Total Standard Deviation in ln(k): 1.1974813288596242""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C +Total Standard Deviation in ln(k): 1.1974813288596242 +""", +) + +entry( + index = 169, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O", + kinetics = ArrheniusBM(A=(1.15755e-09,'m^3/(mol*s)'), n=5.09587, w0=(485000,'J/mol'), E0=(139936,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0045355772669015875, var=0.1695294605612366, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O + Total Standard Deviation in ln(k): 0.8368246500030938"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O +Total Standard Deviation in ln(k): 0.8368246500030938""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O +Total Standard Deviation in ln(k): 0.8368246500030938 +""", +) + +entry( + index = 170, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_N-4CO->O", + kinetics = ArrheniusBM(A=(9.47301e-05,'m^3/(mol*s)'), n=3.61437, w0=(485000,'J/mol'), E0=(152301,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_N-4CO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_N-4CO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_N-4CO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_N-4CO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 171, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C_4CO->C", + kinetics = ArrheniusBM(A=(2.34026e-06,'m^3/(mol*s)'), n=3.43997, w0=(485000,'J/mol'), E0=(169290,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C_4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C_4CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C_4CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C_4CO->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 172, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C_N-4CO->C", + kinetics = ArrheniusBM(A=(2.30271e-08,'m^3/(mol*s)'), n=4.64603, w0=(485000,'J/mol'), E0=(171336,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C_N-4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C_N-4CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C_N-4CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Sp-4CO-3C_N-4CO->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 173, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.21333e-05,'m^3/(mol*s)'), n=3.66599, w0=(485000,'J/mol'), E0=(172409,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 174, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(3.38922e-05,'m^3/(mol*s)'), n=3.5758, w0=(485000,'J/mol'), E0=(154793,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C_Ext-1C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 175, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(3407.11,'m^3/(mol*s)'), n=1.29978, w0=(525000,'J/mol'), E0=(186590,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.426636586643339e-14, var=9.940263703367236e-29, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 5.5832523727311933e-14"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 5.5832523727311933e-14""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_N-3CH->C_Ext-1C-R_N-4R!H->O_N-4BrCClFINPSSi->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 5.5832523727311933e-14 +""", +) + +entry( + index = 176, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_Sp-4C=3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(4.75844e-07,'m^3/(mol*s)'), n=3.95233, w0=(485000,'J/mol'), E0=(177409,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_Sp-4C=3C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_Sp-4C=3C_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_Sp-4C=3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_Sp-4C=3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 177, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.95993e-10,'m^3/(mol*s)'), n=4.92183, w0=(485000,'J/mol'), E0=(161867,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 178, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C_Ext-4C-R", + kinetics = ArrheniusBM(A=(3.15703e-08,'m^3/(mol*s)'), n=4.33914, w0=(485000,'J/mol'), E0=(173191,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_3C-u1_N-4CO->O_N-Sp-4C=3C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 179, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O_5R!H->C", + kinetics = ArrheniusBM(A=(1.2036e-07,'m^3/(mol*s)'), n=4.37786, w0=(485000,'J/mol'), E0=(135943,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 180, + label = "Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O_N-5R!H->C", + kinetics = ArrheniusBM(A=(5.32399e-12,'m^3/(mol*s)'), n=5.89926, w0=(485000,'J/mol'), E0=(142781,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-3CFH->F_N-1BrCClFHINPSSi->F_1CH->C_1C-u0_3CH->C_Ext-3C-R_N-4R!H->F_N-3C-u1_Ext-3C-R_4CO->O_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/F_Abstraction/training/dictionary.txt b/input/kinetics/families/F_Abstraction/training/dictionary.txt new file mode 100644 index 0000000000..37c77c0b7d --- /dev/null +++ b/input/kinetics/families/F_Abstraction/training/dictionary.txt @@ -0,0 +1,670 @@ +CH3F +1 *2 F u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +H +multiplicity 2 +1 *3 H u1 p0 c0 + +CH3_p1 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +HF +1 *2 F u0 p3 c0 {2,S} +2 *1 H u0 p0 c0 {1,S} + +CH2F2 +1 F u0 p3 c0 {3,S} +2 *2 F u0 p3 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CH2F_p1 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CHF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 *2 F u0 p3 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CHF2_p1 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +CF4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *2 F u0 p3 c0 {5,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CF3_p1 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} + +CH3 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3F_p23 +1 *2 F u0 p3 c0 {2,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CF3-CF3 +1 *2 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} + +CF3-CF2_p1 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *1 C u1 p0 c0 {4,S} {5,S} {6,S} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} + +CF4_p23 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *2 F u0 p3 c0 {5,S} +5 *3 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CF3COF +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 *2 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *1 C u0 p0 c0 {4,S} {5,D} {6,S} + +CF3CO_p1 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *1 C u1 p0 c0 {4,D} {5,S} + +CF3-CF2 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *3 C u1 p0 c0 {4,S} {5,S} {6,S} + +CF3-CF3_p23 +1 *2 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 *3 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} + +F2 +1 *1 F u0 p3 c0 {2,S} +2 *2 F u0 p3 c0 {1,S} + +F_p1 +multiplicity 2 +1 *1 F u1 p3 c0 + +CFO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *3 C u1 p0 c0 {1,S} {2,D} + +CF2O +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 *3 C u0 p0 c0 {1,S} {2,S} {3,D} + +[OH]_r3 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +FC(Cl)(Cl)Cl_r12 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 *2 F u0 p3 c0 {5,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +Cl[C](Cl)Cl_p1 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {4,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} + +OF_p23 +1 *2 F u0 p3 c0 {2,S} +2 *3 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +[CH2]F_r12 +multiplicity 2 +1 *2 F u0 p3 c0 {2,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[CH2]_p1 +multiplicity 3 +1 *1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OOF_r12 +1 *2 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 *1 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} + +[O]O_p1 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +[O]O_r3 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +[H]_p1 +multiplicity 2 +1 *1 H u1 p0 c0 + +OOF_p23 +1 *2 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 *3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} + +C[C](C)F_r12 +multiplicity 2 +1 *2 F u0 p3 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C[C]C_p1 +multiplicity 3 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u2 p0 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +CDC(C)F_r12 +1 *2 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CD[C]C_p1 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CDCF_r12 +1 *2 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +[CH]DC_p1 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +COF_r12 +1 *2 F u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C[O]_p1 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +OD[C]F_r12 +multiplicity 2 +1 *2 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *1 C u1 p0 c0 {1,S} {2,D} + +[C]DO_p1 +multiplicity 3 +1 O u0 p2 c0 {2,D} +2 *1 C u2 p0 c0 {1,D} + +FCCl_r12 +1 Cl u0 p3 c0 {3,S} +2 *2 F u0 p3 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +[CH2]Cl_p1 +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CC(C)F_r12 +1 *2 F u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C[CH]C_p1 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +[O]_r3 +multiplicity 3 +1 *3 O u2 p2 c0 + +[O]F_p23 +multiplicity 2 +1 *2 F u0 p3 c0 {2,S} +2 *3 O u1 p2 c0 {1,S} + +O[CH]F_r12 +multiplicity 2 +1 *2 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +[CH]O_p1 +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u2 p0 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CCF_r12 +1 *2 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C[CH2]_p1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C[CH]F_r12 +multiplicity 2 +1 *2 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +[CH]C_p1 +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u2 p0 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +[O]F_r12 +multiplicity 2 +1 *2 F u0 p3 c0 {2,S} +2 *1 O u1 p2 c0 {1,S} + +[O]_p1 +multiplicity 3 +1 *1 O u2 p2 c0 + +OCF_r12 +1 *2 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +[CH2]O_p1 +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CDCDCF_r12 +1 *2 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {4,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {7,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +[CH]DCDC_p1 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C[C](O)F_r12 +multiplicity 2 +1 *2 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +C[C]O_p1 +multiplicity 3 +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u2 p0 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +CD[C]F_r12 +multiplicity 2 +1 *2 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[C]DC_p1 +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CCCF_r12 +1 *2 F u0 p3 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[CH2]CC_p1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CC(C)CF_r12 +1 *2 F u0 p3 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +[CH2]C(C)C_p1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C#CF_r12 +1 *2 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 *1 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +[C]#C_p1 +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 *1 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CC(O)F_r12 +1 *2 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +C[CH]O_p1 +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +O[C](O)F_r12 +multiplicity 2 +1 *2 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,S} {6,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +O[C]O_p1 +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 *1 C u2 p0 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C#COF_r12 +1 *2 F u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {5,S} +5 H u0 p0 c0 {4,S} + +C#C[O]_p1 +multiplicity 2 +1 *1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +CHF +1 *2 F u0 p3 c0 {2,S} +2 *1 C u0 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +FH +1 *2 F u0 p3 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} + +CH +multiplicity 2 +1 *1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CF2 +1 *2 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *1 C u0 p1 c0 {1,S} {2,S} + +CF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 *1 C u1 p1 c0 {1,S} + +CF2O-2 +1 *2 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 *3 C u0 p0 c0 {1,S} {2,S} {3,D} + +CF-2 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 *3 C u1 p1 c0 {1,S} + +CF2-2 +1 *2 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *3 C u0 p1 c0 {1,S} {2,S} + diff --git a/input/kinetics/families/F_Abstraction/training/reactions.py b/input/kinetics/families/F_Abstraction/training/reactions.py new file mode 100644 index 0000000000..7f12c23de7 --- /dev/null +++ b/input/kinetics/families/F_Abstraction/training/reactions.py @@ -0,0 +1,676 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "F_Abstraction/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 0, + label = "CH3F + H <=> CH3_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.73e+08,'cm^3/(mol*s)'), n=1.77, Ea=(31000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 1, + label = "CH2F2 + H <=> CH2F_p1 + HF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.9e+08,'cm^3/(mol*s)'), n=1.73, Ea=(35370,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 2, + label = "CHF3 + H <=> CHF2_p1 + HF", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.11e+08,'cm^3/(mol*s)'), n=1.77, Ea=(39800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 3, + label = "CF4 + H <=> CF3_p1 + HF", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3.07e+09,'cm^3/(mol*s)'), n=1.58, Ea=(41330,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4, + label = "CF4 + CH3 <=> CH3F_p23 + CF3_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(96400,'cm^3/(mol*s)'), n=2.41, Ea=(26130,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 5, + label = "CF3-CF3 + H <=> CF3-CF2_p1 + HF", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 6, + label = "CF3-CF3 + CF3 <=> CF4_p23 + CF3-CF2_p1", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 7, + label = "CF3COF + H <=> CF3CO_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 8, + label = "CF3COF + CF3 <=> CF3CO_p1 + CF4_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 9, + label = "CF3COF + CF3-CF2 <=> CF3CO_p1 + CF3-CF3_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 10, + label = "F2 + H <=> F_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.9e+09,'cm^3/(mol*s)'), n=1.4, Ea=(1330,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 11, + label = "F2 + CF3 <=> CF4_p23 + F_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 12, + label = "CH3 + F2 <=> CH3F_p23 + F_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 13, + label = "CFO + F2 <=> CF2O + F_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 14, + label = "[OH]_r3 + FC(Cl)(Cl)Cl_r12 <=> Cl[C](Cl)Cl_p1 + OF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(30810.5,'cm^3/(mol*s)'), n=2.88761, Ea=(284.829,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.22877, dn = +|- 0.0270661, dEa = +|- 0.147293 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 15, + label = "[OH]_r3 + [CH2]F_r12 <=> [CH2]_p1 + OF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2264.98,'cm^3/(mol*s)'), n=3.15133, Ea=(325.669,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.25436, dn = +|- 0.0297737, dEa = +|- 0.162027 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 16, + label = "OOF_r12 + CH3 <=> [O]O_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(849.095,'cm^3/(mol*s)'), n=3.17369, Ea=(16.5921,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07688, dn = +|- 0.00973066, dEa = +|- 0.0529539 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 17, + label = "[O]O_r3 + HF <=> [H]_p1 + OOF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(19265.8,'cm^3/(mol*s)'), n=3.05869, Ea=(427.112,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08156, dn = +|- 0.0103003, dEa = +|- 0.056054 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 18, + label = "C[C](C)F_r12 + CH3 <=> C[C]C_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(44.7723,'cm^3/(mol*s)'), n=3.46134, Ea=(198.066,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.33304, dn = +|- 0.0377664, dEa = +|- 0.205523 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 19, + label = "CDC(C)F_r12 + CH3 <=> CD[C]C_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(25.027,'cm^3/(mol*s)'), n=3.59925, Ea=(209.739,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.41534, dn = +|- 0.0456373, dEa = +|- 0.248357 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 20, + label = "CDCF_r12 + CH3 <=> [CH]DC_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7299,'cm^3/(mol*s)'), n=3.76087, Ea=(211.861,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.50616, dn = +|- 0.0538082, dEa = +|- 0.292822 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 21, + label = "COF_r12 + CH3 <=> C[O]_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(476.496,'cm^3/(mol*s)'), n=3.27616, Ea=(30.5726,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1197, dn = +|- 0.0148542, dEa = +|- 0.0808358 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 22, + label = "OD[C]F_r12 + CH3 <=> [C]DO_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.28573,'cm^3/(mol*s)'), n=3.56699, Ea=(285.117,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.47481, dn = +|- 0.0510453, dEa = +|- 0.277787 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 23, + label = "[OH]_r3 + FCCl_r12 <=> [CH2]Cl_p1 + OF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3819.03,'cm^3/(mol*s)'), n=3.24993, Ea=(296.719,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.30163, dn = +|- 0.0346344, dEa = +|- 0.188479 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 24, + label = "CC(C)F_r12 + CH3 <=> C[CH]C_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(12.1333,'cm^3/(mol*s)'), n=3.66599, Ea=(177.696,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.43808, dn = +|- 0.0477313, dEa = +|- 0.259752 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 25, + label = "[O]_r3 + CDC(C)F_r12 <=> CD[C]C_p1 + [O]F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.30096e+06,'cm^3/(mol*s)'), n=2.36151, Ea=(340.16,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.32769, dn = +|- 0.0372388, dEa = +|- 0.202652 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 26, + label = "O[CH]F_r12 + CH3 <=> [CH]O_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(22.5043,'cm^3/(mol*s)'), n=3.69111, Ea=(210.267,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.47535, dn = +|- 0.0510929, dEa = +|- 0.278045 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 27, + label = "[O]_r3 + O[CH]F_r12 <=> [CH]O_p1 + [O]F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.32859e+06,'cm^3/(mol*s)'), n=2.43214, Ea=(338.639,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.36874, dn = +|- 0.0412392, dEa = +|- 0.224422 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 28, + label = "CCF_r12 + CH3 <=> C[CH2]_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.55252,'cm^3/(mol*s)'), n=3.81157, Ea=(177.558,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.51478, dn = +|- 0.054558, dEa = +|- 0.296903 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 29, + label = "C[CH]F_r12 + CH3 <=> [CH]C_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(573.04,'cm^3/(mol*s)'), n=2.60489, Ea=(198.39,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.40606, dn = +|- 0.0447736, dEa = +|- 0.243656 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 30, + label = "[O]O_r3 + [O]F_r12 <=> [O]_p1 + OOF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1110.26,'cm^3/(mol*s)'), n=2.89721, Ea=(154.45,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14664, dn = +|- 0.0179773, dEa = +|- 0.0978319 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 31, + label = "OCF_r12 + CH3 <=> [CH2]O_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.29538,'cm^3/(mol*s)'), n=3.74, Ea=(187.567,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.45152, dn = +|- 0.048954, dEa = +|- 0.266406 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 32, + label = "[O]O_r3 + O[CH]F_r12 <=> [CH]O_p1 + OOF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.55718,'cm^3/(mol*s)'), n=3.53988, Ea=(393.383,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12198, dn = +|- 0.0151213, dEa = +|- 0.0822898 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 33, + label = "[OH]_r3 + CDCDCF_r12 <=> [CH]DCDC_p1 + OF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(377.996,'cm^3/(mol*s)'), n=3.50982, Ea=(274.491,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.51727, dn = +|- 0.0547737, dEa = +|- 0.298076 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 34, + label = "[OH]_r3 + C[C](C)F_r12 <=> C[C]C_p1 + OF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(95239.3,'cm^3/(mol*s)'), n=2.75763, Ea=(322.353,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09238, dn = +|- 0.0116086, dEa = +|- 0.0631737 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 35, + label = "C[C](O)F_r12 + CH3 <=> C[C]O_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(35.032,'cm^3/(mol*s)'), n=3.5135, Ea=(211.783,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.38305, dn = +|- 0.0426058, dEa = +|- 0.231859 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 36, + label = "[O]O_r3 + C[C](C)F_r12 <=> C[C]C_p1 + OOF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(115.787,'cm^3/(mol*s)'), n=3.43806, Ea=(384.463,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.10975, dn = +|- 0.0136817, dEa = +|- 0.0744553 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 37, + label = "[OH]_r3 + CD[C]F_r12 <=> [C]DC_p1 + OF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(38723.5,'cm^3/(mol*s)'), n=2.8378, Ea=(400.231,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12789, dn = +|- 0.0158118, dEa = +|- 0.0860473 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 38, + label = "[O]_r3 + COF_r12 <=> C[O]_p1 + [O]F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(640932,'cm^3/(mol*s)'), n=2.39839, Ea=(106.019,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.45066, dn = +|- 0.048876, dEa = +|- 0.265982 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 39, + label = "[O]O_r3 + FCCl_r12 <=> [CH2]Cl_p1 + OOF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.65995,'cm^3/(mol*s)'), n=3.94804, Ea=(353.81,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.32684, dn = +|- 0.0371544, dEa = +|- 0.202193 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 40, + label = "[OH]_r3 + CCCF_r12 <=> [CH2]CC_p1 + OF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1525.14,'cm^3/(mol*s)'), n=3.216, Ea=(295.362,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.25443, dn = +|- 0.0297815, dEa = +|- 0.16207 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 41, + label = "[O]O_r3 + CDC(C)F_r12 <=> CD[C]C_p1 + OOF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(83.8302,'cm^3/(mol*s)'), n=3.60203, Ea=(402.485,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.16775, dn = +|- 0.0203741, dEa = +|- 0.110875 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 42, + label = "[O]O_r3 + CCCF_r12 <=> [CH2]CC_p1 + OOF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.69582,'cm^3/(mol*s)'), n=3.94767, Ea=(359.86,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.31489, dn = +|- 0.0359654, dEa = +|- 0.195722 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 43, + label = "CCCF_r12 + CH3 <=> [CH2]CC_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.51365,'cm^3/(mol*s)'), n=3.78897, Ea=(180.153,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.50469, dn = +|- 0.05368, dEa = +|- 0.292125 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 44, + label = "[OH]_r3 + CC(C)CF_r12 <=> [CH2]C(C)C_p1 + OF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1858.43,'cm^3/(mol*s)'), n=3.22261, Ea=(297.595,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.26549, dn = +|- 0.0309346, dEa = +|- 0.168345 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 45, + label = "[OH]_r3 + CC(C)F_r12 <=> C[CH]C_p1 + OF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(84232.2,'cm^3/(mol*s)'), n=3.00838, Ea=(296.124,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.17169, dn = +|- 0.0208173, dEa = +|- 0.113287 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 46, + label = "[OH]_r3 + C#CF_r12 <=> [C]#C_p1 + OF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.72013e+06,'cm^3/(mol*s)'), n=2.4493, Ea=(387.834,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21764, dn = +|- 0.0258702, dEa = +|- 0.140785 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 47, + label = "CC(O)F_r12 + CH3 <=> C[CH]O_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(33.8922,'cm^3/(mol*s)'), n=3.5758, Ea=(187.056,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.36885, dn = +|- 0.0412495, dEa = +|- 0.224478 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 48, + label = "[OH]_r3 + CDC(C)F_r12 <=> CD[C]C_p1 + OF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(37912.1,'cm^3/(mol*s)'), n=2.90824, Ea=(340.726,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14025, dn = +|- 0.017243, dEa = +|- 0.093836 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 49, + label = "[OH]_r3 + O[CH]F_r12 <=> [CH]O_p1 + OF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4745.79,'cm^3/(mol*s)'), n=2.96408, Ea=(334.468,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.16288, dn = +|- 0.0198253, dEa = +|- 0.107889 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 50, + label = "[OH]_r3 + OCF_r12 <=> [CH2]O_p1 + OF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6788.58,'cm^3/(mol*s)'), n=3.1372, Ea=(304.788,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.23148, dn = +|- 0.027355, dEa = +|- 0.148865 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 51, + label = "[OH]_r3 + O[C](O)F_r12 <=> O[C]O_p1 + OF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(44601.2,'cm^3/(mol*s)'), n=2.65475, Ea=(354.674,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03298, dn = +|- 0.00426297, dEa = +|- 0.0231989 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 52, + label = "[O]O_r3 + CDCF_r12 <=> [CH]DC_p1 + OOF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(25.7682,'cm^3/(mol*s)'), n=3.82266, Ea=(406.027,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.25384, dn = +|- 0.0297197, dEa = +|- 0.161733 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 53, + label = "[O]O_r3 + CCF_r12 <=> C[CH2]_p1 + OOF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.27349,'cm^3/(mol*s)'), n=3.9638, Ea=(356.126,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.31123, dn = +|- 0.0355991, dEa = +|- 0.193729 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 54, + label = "O[C](O)F_r12 + CH3 <=> O[C]O_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(17.1639,'cm^3/(mol*s)'), n=3.56319, Ea=(226.133,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.41562, dn = +|- 0.0456631, dEa = +|- 0.248497 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 55, + label = "[OH]_r3 + C#COF_r12 <=> C#C[O]_p1 + OF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(48753.5,'cm^3/(mol*s)'), n=3.06244, Ea=(13.9612,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.20559, dn = +|- 0.0245637, dEa = +|- 0.133675 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 56, + label = "[OH]_r3 + C[CH]F_r12 <=> [CH]C_p1 + OF_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6632.77,'cm^3/(mol*s)'), n=2.95236, Ea=(324.109,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1674, dn = +|- 0.0203347, dEa = +|- 0.110661 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +# entry( +# index = 57, +# label = "H + CHF <=> FH + CH", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), +# rank = 10, +# shortDesc = """The chemkin file reaction is CHF + H <=> CH + HF""", +# longDesc = +# """ +# Training reaction from kinetics library: 2-BTP +# Original entry: CHF + H <=> CH + HF +# """, +# ) + +entry( + index = 58, + label = "H + CH3F <=> FH + CH3_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.75e+14,'cm^3/(mol*s)'), n=0, Ea=(31400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3F + H <=> CH3 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3F + H <=> CH3 + HF +""", +) + +entry( + index = 59, + label = "H + CH2F2 <=> FH + CH2F_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.5e+13,'cm^3/(mol*s)'), n=0, Ea=(34100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F2 + H <=> CH2F + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F2 + H <=> CH2F + HF +""", +) + +entry( + index = 60, + label = "H + CHF3 <=> FH + CHF2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.11e+08,'cm^3/(mol*s)'), n=1.77, Ea=(39800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF3 + H <=> CHF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF3 + H <=> CHF2 + HF +""", +) + +entry( + index = 61, + label = "H + CF4 <=> FH + CF3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3.07e+09,'cm^3/(mol*s)'), n=1.58, Ea=(41330,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF4 + H <=> CF3 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF4 + H <=> CF3 + HF +""", +) + +# entry( +# index = 62, +# label = "H + CF2 <=> FH + CF", +# degeneracy = 2.0, +# kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K')), +# rank = 10, +# shortDesc = """The chemkin file reaction is CF2 + H <=> CF + HF""", +# longDesc = +# """ +# Training reaction from kinetics library: 2-BTP +# Original entry: CF2 + H <=> CF + HF +# """, +# ) + +entry( + index = 63, + label = "H + CF3-CF3 <=> FH + CF3-CF2_p1", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3-CF3 + H <=> CF3-CF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3-CF3 + H <=> CF3-CF2 + HF +""", +) + +entry( + index = 64, + label = "H + CF3COF <=> FH + CF3CO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3COF + H <=> CF3CO + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3COF + H <=> CF3CO + HF +""", +) + +entry( + index = 65, + label = "H + F2 <=> FH + F_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.9e+09,'cm^3/(mol*s)'), n=1.4, Ea=(1330,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is F2 + H <=> F + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: F2 + H <=> F + HF +""", +) + +entry( + index = 66, + label = "CFO + F2 <=> CF2O-2 + F_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF:O + F2 <=> CF2:O + F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF:O + F2 <=> CF2:O + F +""", +) + +entry( + index = 67, + label = "CF-2 + F2 <=> CF2-2 + F_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF + F2 <=> CF2 + F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF + F2 <=> CF2 + F +""", +) + From 566aa8fcc08a99885af120eb0b6f997d300bfc3f Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Tue, 13 Jul 2021 17:27:26 -0400 Subject: [PATCH 02/45] added Cl_Abstraction family with autogen tree --- .../families/Cl_Abstraction/groups.py | 3636 +++++++++++++++++ .../kinetics/families/Cl_Abstraction/rules.py | 3503 ++++++++++++++++ .../Cl_Abstraction/training/dictionary.txt | 861 ++++ .../Cl_Abstraction/training/reactions.py | 1000 +++++ 4 files changed, 9000 insertions(+) create mode 100644 input/kinetics/families/Cl_Abstraction/groups.py create mode 100644 input/kinetics/families/Cl_Abstraction/rules.py create mode 100644 input/kinetics/families/Cl_Abstraction/training/dictionary.txt create mode 100644 input/kinetics/families/Cl_Abstraction/training/reactions.py diff --git a/input/kinetics/families/Cl_Abstraction/groups.py b/input/kinetics/families/Cl_Abstraction/groups.py new file mode 100644 index 0000000000..49b0e10b5e --- /dev/null +++ b/input/kinetics/families/Cl_Abstraction/groups.py @@ -0,0 +1,3636 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cl_Abstraction/groups" +shortDesc = "" +longDesc = """ +The reaction site *3 needs a lone pair in order to react. It cannot be 2S or 4S. +""" + +template(reactants=["Root"], products=["Root"], ownReverse=True) + +reversible = True + +reverseMap = {'*1': '*3', '*3': '*1'} + +reactantNum = 2 + +productNum = 2 + +autoGenerated = True + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*2', 1, '*3'], + ['GAIN_RADICAL', '*1', '1'], + ['LOSE_RADICAL', '*3', '1'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 R u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_1R->H", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 R u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_1R->H_3R-u1", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 R u1 +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_1R->H_3R-u1_3R->C", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 Cl ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 Cl ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl", + group = +""" +1 *1 H u[0,1,2,3] r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 Cl ux {3,[S,D,T,B,Q]} +5 Cl ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {5,S} +4 Cl u0 {3,[S,D,T,B,Q]} +5 [O,S,N,C,Si,P,F,I,Br] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {5,S} +4 Cl u0 {3,[S,D,T,B,Q]} +5 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-3C-R", + group = +""" +1 *1 H u[0,1,2,3] r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 {4,[S,D,T,B,Q]} {5,S} {6,[S,D,T,B,Q]} +4 Cl u0 r0 {3,[S,D,T,B,Q]} +5 C u0 r0 {3,S} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {5,S} +4 Cl u0 {3,[S,D,T,B,Q]} +5 O u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-3C-R", + group = +""" +1 *1 H u[0,1,2,3] r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 {4,[S,D,T,B,Q]} {5,S} {6,[S,D,T,B,Q]} +4 Cl u0 r0 {3,[S,D,T,B,Q]} +5 O u0 r0 {3,S} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 [O,S,N,C,Si,P,F,I,Br] ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->O", + group = +""" +1 *1 H u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} +4 C ux {3,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-3C-R", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} {5,S} +4 C u0 {3,S} +5 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-3C-R_Ext-4C-R", + group = +""" +1 *1 H u[0,1,2,3] r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} {5,S} +4 C u0 r0 {3,S} {6,[S,D,T,B,Q]} +5 C u0 r0 {3,S} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-4C-R", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} +4 C ux {3,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_N-Sp-4C-3C", + group = +""" +1 *1 H u[0,1,2,3] r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 {4,D} +4 C u0 r0 {3,D} +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_1R->H_3R-u1_N-3R->C", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_1R->H_3R-u1_N-3R->C_Ext-3O-R", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 {4,S} +4 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 23, + label = "Root_1R->H_3R-u1_N-3R->C_Ext-3O-R_Ext-4R!H-R", + group = +""" +1 *1 H u[0,1,2,3] r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 O u1 r0 {4,S} +4 C u0 r0 {3,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 24, + label = "Root_1R->H_N-3R-u1", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u2 +""", + kinetics = None, +) + +entry( + index = 25, + label = "Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 26, + label = "Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 27, + label = "Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_5R!H->Cl", + group = +""" +1 *1 H u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u2 {4,S} {5,S} +4 O u0 r0 {3,S} +5 Cl u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 28, + label = "Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 [O,S,N,C,Si,P,F,I,Br] ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 29, + label = "Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl_5BrCFINOPSSi->C", + group = +""" +1 *1 H u[0,1,2,3] r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u2 r0 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 30, + label = "Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl_N-5BrCFINOPSSi->C", + group = +""" +1 *1 H u[0,1,2,3] r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u2 r0 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 O ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 31, + label = "Root_1R->H_N-3R-u1_Ext-3R-R_N-4R!H->O", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 32, + label = "Root_1R->H_N-3R-u1_Ext-3R-R_N-4R!H->O_Ext-3R-R", + group = +""" +1 *1 H u[0,1,2,3] r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u2 r0 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 33, + label = "Root_N-1R->H", + group = +""" +1 *1 [O,S,N,C,Si,P,F,I,Br,Cl] u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 R u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 34, + label = "Root_N-1R->H_3R->H", + group = +""" +1 *1 [O,S,N,C,Si,P,F,I,Br,Cl] u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 35, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 36, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0", + group = +""" +1 *1 C u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 37, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 38, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 R!H ux {1,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 39, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 R!H ux {1,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 40, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 H u1 +4 C ux {1,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +6 Cl ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 41, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C_5R!H->C", + group = +""" +1 *1 C u0 r0 {2,S} {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 r0 {1,S} +3 *3 H u1 r0 +4 C ux {1,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} +6 Cl ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 42, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C_N-5R!H->C", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} {5,S} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 r0 {1,S} +3 *3 H u1 r0 +4 C ux {1,S} +5 Cl u0 r0 {1,S} +6 Cl ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 43, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4R!H->C", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 Cl u0 r0 {1,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 44, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} +2 *2 Cl1s u0 {1,S} +3 *3 H u1 +4 O u0 {1,S} +5 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 45, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O_5R!H->C", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} {5,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 H u1 r0 +4 O u0 r0 {1,S} +5 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 46, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O_N-5R!H->C", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} {5,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 H u1 r0 +4 O u0 r0 {1,S} +5 [O,Cl] u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 47, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 [C,Cl] ux {1,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 48, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_4CCl->Cl", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} {5,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 H u1 r0 +4 Cl u0 r0 {1,S} +5 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 49, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_N-4CCl->Cl", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 C ux {1,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 50, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_N-4CCl->Cl_Ext-4C-R", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 51, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 R!H ux {1,S} +""", + kinetics = None, +) + +entry( + index = 52, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 C ux {1,S} +""", + kinetics = None, +) + +entry( + index = 53, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 C ux {1,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 54, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 H u1 r0 +4 Cl u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 55, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C", + group = +""" +1 *1 C u0 {2,S} {4,D} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 R!H ux {1,D} +""", + kinetics = None, +) + +entry( + index = 56, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0", + group = +""" +1 *1 C u1 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 57, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R", + group = +""" +1 *1 C u1 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 R!H u0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 58, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl", + group = +""" +1 *1 C u1 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 Cl u0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 59, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl_5R!H->C", + group = +""" +1 *1 C u1 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 Cl u0 r0 {1,S} +5 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 60, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl_N-5R!H->C", + group = +""" +1 *1 C u1 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 Cl u0 r0 {1,S} +5 [O,Cl] ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 61, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl", + group = +""" +1 *1 C u1 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 [C,O] u0 {1,S} +5 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 62, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4CO->C", + group = +""" +1 *1 C u1 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 C u0 r0 {1,S} +5 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 63, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4CO->C", + group = +""" +1 *1 C u1 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 O u0 r0 {1,S} +5 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 64, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_4R!H->C", + group = +""" +1 *1 C u1 r0 {2,S} {4,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 H u1 r0 +4 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 65, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-4R!H->C", + group = +""" +1 *1 C u1 r0 {2,S} {4,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 H u1 r0 +4 [O,S,N,Si,P,F,I,Br,Cl] u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 66, + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 H u1 +""", + kinetics = None, +) + +entry( + index = 67, + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_Ext-1O-R", + group = +""" +1 *1 O u[0,1,2,3] {2,S} {4,S} +2 *2 Cl1s u0 {1,S} +3 *3 H u1 +4 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 68, + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_Ext-1O-R_Ext-4R!H-R", + group = +""" +1 *1 O u[0,1,2,3] r0 {2,S} {4,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 H u1 r0 +4 C u0 r0 {1,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 69, + label = "Root_N-1R->H_N-3R->H", + group = +""" +1 *1 [O,S,N,C,Si,P,F,I,Br,Cl] u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 70, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 71, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} {4,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u[1,2,3,4] +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 72, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u[1,2,3,4] +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 73, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_Sp-4R!H#1C", + group = +""" +1 *1 C u0 {2,S} {4,T} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u[1,2,3,4] +4 R!H ux {1,T} +""", + kinetics = None, +) + +entry( + index = 74, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C", + group = +""" +1 *1 C u0 {2,S} {4,[S,D]} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u[1,2,3,4] +4 R!H ux {1,[S,D]} +""", + kinetics = None, +) + +entry( + index = 75, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C", + group = +""" +1 *1 C u0 {2,S} {4,[S,D]} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u[1,2,3,4] +4 C ux {1,[S,D]} +""", + kinetics = None, +) + +entry( + index = 76, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C", + group = +""" +1 *1 C u0 {2,S} {4,[S,D]} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C ux {1,[S,D]} +""", + kinetics = None, +) + +entry( + index = 77, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C", + group = +""" +1 *1 C u0 {2,S} {4,D} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C ux {1,D} +""", + kinetics = None, +) + +entry( + index = 78, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C_Ext-4C-R", + group = +""" +1 *1 C u0 {2,S} {4,D} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C ux {1,D} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 79, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,D} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C ux {1,D} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 80, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C ux {1,S} +""", + kinetics = None, +) + +entry( + index = 81, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 82, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C ux {1,S} +5 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 83, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C ux {1,S} +5 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 84, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R_Ext-5C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C ux {1,S} +5 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 85, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C ux {1,S} +5 C ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +8 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 86, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C ux {1,S} +5 Cl ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 87, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C ux {1,S} +5 Cl ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 88, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C_Ext-4C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 C ux {1,S} {6,[S,D,T,B,Q]} +5 Cl ux {1,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 89, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-4C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 +4 C u0 {1,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 90, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-4C-R_Ext-4C-R", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 +4 C u0 r0 {1,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 91, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C", + group = +""" +1 *1 C u0 {2,S} {4,[S,D]} +2 *2 Cl1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 C ux {1,[S,D]} +""", + kinetics = None, +) + +entry( + index = 92, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 C ux {1,S} +""", + kinetics = None, +) + +entry( + index = 93, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 C ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 94, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 C u0 {1,S} +5 C u0 {1,S} {7,[S,D,T,B,Q]} +6 Cl ux {1,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 95, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 C u0 {1,S} +5 C u0 {1,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 Cl ux {1,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 96, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 C u0 {1,S} +5 C u0 {1,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +6 Cl ux {1,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} +9 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 97, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R_3O-u1", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} {5,S} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 r0 {1,S} +3 *3 O u1 r0 +4 C u0 r0 {1,S} +5 C u0 r0 {1,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +6 Cl ux {1,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} +9 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 98, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-3O-u1", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} {5,S} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 r0 {1,S} +3 *3 O u2 r0 +4 C u0 r0 {1,S} +5 C u0 r0 {1,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +6 Cl ux {1,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} +9 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 99, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_3O-u1", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 +4 C ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 100, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_N-3O-u1", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u2 +4 C ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 101, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 +4 C ux {1,S} +""", + kinetics = None, +) + +entry( + index = 102, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1_Ext-4C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 +4 C ux {1,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 103, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1_Ext-4C-R_Ext-4C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 +4 C ux {1,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 104, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_N-3O-u1", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u2 +4 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 105, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_N-3O-u1_Ext-4C-R", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 O u2 r0 +4 C u0 r0 {1,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 106, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_N-Sp-4C-1C", + group = +""" +1 *1 C u0 {2,S} {4,D} +2 *2 Cl1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 C ux {1,D} +""", + kinetics = None, +) + +entry( + index = 107, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_N-Sp-4C-1C_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,D} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 C ux {1,D} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 108, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C", + group = +""" +1 *1 C u0 {2,S} {4,[S,D]} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u[1,2,3,4] +4 [O,Cl] ux {1,[S,D]} +""", + kinetics = None, +) + +entry( + index = 109, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C", + group = +""" +1 *1 C u0 {2,S} {4,[S,D]} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 [O,Cl] ux {1,[S,D]} +""", + kinetics = None, +) + +entry( + index = 110, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 [O,Cl] ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 111, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_Ext-1C-R_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 [O,Cl] ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 112, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_4ClO->O", + group = +""" +1 *1 C u0 {2,S} {4,[S,D]} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 O ux {1,[S,D]} +""", + kinetics = None, +) + +entry( + index = 113, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_N-4ClO->O", + group = +""" +1 *1 C u0 {2,S} {4,[S,D]} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 Cl ux {1,[S,D]} +""", + kinetics = None, +) + +entry( + index = 114, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C", + group = +""" +1 *1 C u0 {2,S} {4,[S,D]} +2 *2 Cl1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 [O,Cl] ux {1,[S,D]} +""", + kinetics = None, +) + +entry( + index = 115, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,[S,D]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 [O,Cl] ux {1,[S,D]} +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 116, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 O ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 117, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O_3O-u1", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 +4 O ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 118, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O_N-3O-u1", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u2 +4 O ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 119, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_N-4ClO->O", + group = +""" +1 *1 C u0 r0 {2,S} {4,[S,D]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 Cl1s u0 r0 {1,S} +3 *3 O u[1,2,3,4] r0 +4 Cl u0 r0 {1,[S,D]} +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 120, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0", + group = +""" +1 *1 C u1 {2,S} {4,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u[1,2,3,4] +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 121, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C", + group = +""" +1 *1 C u1 {2,S} {4,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 122, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C", + group = +""" +1 *1 C u1 {2,S} {4,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 R!H ux {1,S} +""", + kinetics = None, +) + +entry( + index = 123, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O", + group = +""" +1 *1 C u1 {2,S} {4,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 O ux {1,S} +""", + kinetics = None, +) + +entry( + index = 124, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R", + group = +""" +1 *1 C u1 {2,S} {4,S} {5,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 O ux {1,S} +5 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 125, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C", + group = +""" +1 *1 C u1 {2,S} {4,S} {5,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 O ux {1,S} +5 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 126, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C", + group = +""" +1 *1 C u1 {2,S} {4,S} {5,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u[1,2,3,4] +4 O ux {1,S} +5 [O,S,N,Si,P,F,I,Br,Cl] u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 127, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_N-4R!H->O", + group = +""" +1 *1 C u1 {2,S} {4,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 +4 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 128, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R", + group = +""" +1 *1 C u1 r0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 +4 C u0 r0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 129, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_N-Sp-4R!H-1C", + group = +""" +1 *1 C u1 r0 {2,S} {4,D} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 +4 R!H u0 r0 {1,D} +""", + kinetics = None, +) + +entry( + index = 130, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C", + group = +""" +1 *1 C u1 {2,S} {4,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u[1,2,3,4] +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 131, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_Ext-4R!H-R", + group = +""" +1 *1 C u1 r0 {2,S} {4,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 O u[1,2,3,4] r0 +4 R!H u0 r0 {1,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 132, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_3O-u1", + group = +""" +1 *1 C u1 {2,S} {4,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 133, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_N-3O-u1", + group = +""" +1 *1 C u1 {2,S} {4,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u2 +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 134, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_N-3O-u1_Ext-1C-R", + group = +""" +1 *1 C u1 r0 {2,S} {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +2 *2 Cl1s u0 r0 {1,S} +3 *3 O u2 r0 +4 R!H ux {1,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 135, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u1 +""", + kinetics = None, +) + +entry( + index = 136, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u1 {4,S} +4 R!H ux {3,S} +""", + kinetics = None, +) + +entry( + index = 137, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} +4 R!H ux {3,S} +""", + kinetics = None, +) + +entry( + index = 138, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} +4 O u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 139, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O_Ext-3C-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} {5,[S,D,T,B,Q]} +4 O u0 {3,S} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 140, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O_Ext-3C-R_Ext-3C-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 O u0 r0 {3,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 141, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} +4 [C,Cl] ux {3,S} +""", + kinetics = None, +) + +entry( + index = 142, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} {5,[S,D,T,B,Q]} +4 [C,Cl] ux {3,S} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 143, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} {5,S} +4 [C,Cl] u0 {3,S} +5 R!H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 144, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} {5,S} {6,S} +4 [C,Cl] u0 {3,S} +5 [C,Cl] u0 {3,S} +6 [C,Cl] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 145, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R_Ext-4CCl-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} {5,S} {6,S} +4 [C,Cl] u0 r0 {3,S} {7,[S,D,T,B,Q]} +5 [C,Cl] u0 r0 {3,S} +6 [C,Cl] u0 r0 {3,S} +7 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 146, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_4CCl->Cl", + group = +""" +1 *1 C u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} {5,S} +4 Cl u0 {3,S} +5 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 147, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_4CCl->Cl_Ext-5R!H-R", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} {5,S} +4 Cl u0 r0 {3,S} +5 C u0 r0 {3,S} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 148, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl", + group = +""" +1 *1 C u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} {5,S} +4 C u0 {3,S} +5 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 149, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *1 C u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} {5,S} +4 C u0 {3,S} +5 C u0 {3,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 150, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} {5,S} +4 C u0 r0 {3,S} +5 C u0 r0 {3,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 151, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C", + group = +""" +1 *1 C u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} {5,[B,D,T,Q]} +4 [C,Cl] ux {3,S} +5 C ux {3,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 152, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C_4CCl->C", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} {5,[B,D,T,Q]} +4 C ux {3,S} +5 C ux {3,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 153, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C_N-4CCl->C", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} {5,[B,D,T,Q]} +4 Cl ux {3,S} +5 C ux {3,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 154, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} +4 C ux {3,S} +""", + kinetics = None, +) + +entry( + index = 155, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C_Ext-4C-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} +4 C ux {3,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 156, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C_Ext-4C-R_Ext-4C-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} +4 C ux {3,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 157, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_N-4CCl->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} +4 Cl ux {3,S} +""", + kinetics = None, +) + +entry( + index = 158, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_N-3CO->C", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 O u1 r0 {4,S} +4 R!H ux {3,S} +""", + kinetics = None, +) + +entry( + index = 159, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO", + group = +""" +1 *1 C u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[B,D,T,Q]} +4 C ux {3,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 160, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO_Sp-4R!H=3CO", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 {4,D} +4 C ux {3,D} +""", + kinetics = None, +) + +entry( + index = 161, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO_N-Sp-4R!H=3CO", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 {4,T} +4 C ux {3,T} +""", + kinetics = None, +) + +entry( + index = 162, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u2 +""", + kinetics = None, +) + +entry( + index = 163, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u2 +""", + kinetics = None, +) + +entry( + index = 164, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_4R!H->Cl", + group = +""" +1 *1 C u[0,1,2,3] r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u2 r0 {4,[S,D,T,B,Q]} +4 Cl u0 r0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 165, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} +4 [O,S,N,C,Si,P,F,I,Br] ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 166, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u2 {4,S} {5,S} +4 [O,S,N,C,Si,P,F,I,Br] u0 {3,S} +5 O u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 167, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C", + group = +""" +1 *1 C u[0,1,2,3] r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u2 r0 {4,S} {5,S} +4 C u0 r0 {3,S} +5 O u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 168, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C", + group = +""" +1 *1 C u[0,1,2,3] r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u2 r0 {4,S} {5,S} +4 O u0 r0 {3,S} +5 O u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 169, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C", + group = +""" +1 *1 C u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u2 {4,S} +4 [O,S,N,C,Si,P,F,I,Br] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 170, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u2 r0 {4,S} +4 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 171, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u2 r0 {4,S} +4 O u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 172, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u2 {4,D} +4 [O,S,N,C,Si,P,F,I,Br] ux {3,D} +""", + kinetics = None, +) + +entry( + index = 173, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u2 +""", + kinetics = None, +) + +entry( + index = 174, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C_1C-u0", + group = +""" +1 *1 C u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u2 +""", + kinetics = None, +) + +entry( + index = 175, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C_N-1C-u0", + group = +""" +1 *1 C u1 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u2 +""", + kinetics = None, +) + +entry( + index = 176, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 177, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u1 +""", + kinetics = None, +) + +entry( + index = 178, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 179, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0", + group = +""" +1 *1 O u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 180, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-1O-R", + group = +""" +1 *1 O u0 r0 {2,S} {4,[S,D,T,B,Q]} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 181, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R", + group = +""" +1 *1 O u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 182, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R", + group = +""" +1 *1 O u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 183, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-3C-R", + group = +""" +1 *1 O u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 C u0 {3,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 184, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_Ext-4R!H-R", + group = +""" +1 *1 O u0 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 C u0 r0 {3,S} {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} +9 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 185, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-4R!H-R", + group = +""" +1 *1 O u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +7 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 186, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R", + group = +""" +1 *1 O u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 187, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C", + group = +""" +1 *1 O u0 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C u0 r0 {3,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 188, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C", + group = +""" +1 *1 O u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 [O,Cl] ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 189, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C_4ClO->O", + group = +""" +1 *1 O u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 190, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C_N-4ClO->O", + group = +""" +1 *1 O u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 Cl ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 191, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_4R!H->C", + group = +""" +1 *1 O u0 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} +4 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 192, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_N-4R!H->C", + group = +""" +1 *1 O u0 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} +4 Cl u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 193, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0", + group = +""" +1 *1 O u1 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 194, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R", + group = +""" +1 *1 O u1 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 195, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R", + group = +""" +1 *1 O u1 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 196, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C", + group = +""" +1 *1 O u1 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 197, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_Ext-4C-R_Ext-4C-R", + group = +""" +1 *1 O u1 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C u0 r0 {3,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +7 R!H ux {4,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 198, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_5R!H->C", + group = +""" +1 *1 O u1 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} +6 Cl ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 199, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_N-5R!H->C", + group = +""" +1 *1 O u1 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +5 Cl ux {3,[S,D,T,B,Q]} +6 Cl ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 200, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C", + group = +""" +1 *1 O u1 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 Cl u0 r0 {3,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 201, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-4R!H-R", + group = +""" +1 *1 O u1 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 C u0 {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 202, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-4R!H-R", + group = +""" +1 *1 O u1 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u1 r0 {4,[S,D,T,B,Q]} +4 C u0 r0 {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 203, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 +""", + kinetics = None, +) + +entry( + index = 204, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 205, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 206, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_Sp-5R!H=4R!H", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,D} +5 C u0 r0 {4,D} +""", + kinetics = None, +) + +entry( + index = 207, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 {4,S} +4 C u0 {3,S} {5,[S,T,Q,B]} +5 C ux {4,[S,T,Q,B]} +""", + kinetics = None, +) + +entry( + index = 208, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_1O-u0", + group = +""" +1 *1 O u0 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 O u1 r0 {4,S} +4 C u0 r0 {3,S} {5,[S,T,Q,B]} +5 C ux {4,[S,T,Q,B]} +""", + kinetics = None, +) + +entry( + index = 209, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-1O-u0", + group = +""" +1 *1 O u1 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 O u1 r0 {4,S} +4 C u0 r0 {3,S} {5,[S,T,Q,B]} +5 C ux {4,[S,T,Q,B]} +""", + kinetics = None, +) + +entry( + index = 210, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 {4,S} +4 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 211, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C_1O-u0", + group = +""" +1 *1 O u0 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 O u1 r0 {4,S} +4 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 212, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C_N-1O-u0", + group = +""" +1 *1 O u1 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 O u1 r0 {4,S} +4 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 213, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_N-4R!H->C", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 {4,[S,D,T,B,Q]} +4 Cl ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 214, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0", + group = +""" +1 *1 O u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 +""", + kinetics = None, +) + +entry( + index = 215, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_Ext-4R!H-R", + group = +""" +1 *1 O u0 {2,S} {4,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 +4 R!H u0 r0 {1,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 216, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_4R!H->C", + group = +""" +1 *1 O u0 r0 {2,S} {4,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 O u1 r0 +4 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 217, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_N-4R!H->C", + group = +""" +1 *1 O u0 r0 {2,S} {4,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 O u1 r0 +4 [O,S,N,Si,P,F,I,Br,Cl] u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 218, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_N-1O-u0", + group = +""" +1 *1 O u1 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 O u1 +""", + kinetics = None, +) + +entry( + index = 219, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u2 +""", + kinetics = None, +) + +entry( + index = 220, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R", + group = +""" +1 *1 O u[0,1,2,3] {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 221, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_1O-u0", + group = +""" +1 *1 O u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u2 {4,S} +4 R!H u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 222, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0", + group = +""" +1 *1 O u1 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 223, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_4R!H->Cl", + group = +""" +1 *1 O u1 r0 {2,S} +2 *2 Cl1s u0 r0 {1,S} +3 *3 C u2 r0 {4,[S,D,T,B,Q]} +4 Cl ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 224, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_N-4R!H->Cl", + group = +""" +1 *1 O u1 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u2 {4,S} +4 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 225, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_N-4R!H->Cl_Ext-3CO-R", + group = +""" +1 *1 O u1 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 C u2 {4,S} {5,[S,D,T,B,Q]} +4 C u0 r0 {3,S} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 226, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R", + group = +""" +1 *1 O u[0,1,2,3] {2,S} {4,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u2 +4 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 227, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R", + group = +""" +1 *1 O u[0,1,2,3] {2,S} {4,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u2 +4 C ux {1,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 C u0 {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 228, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H", + group = +""" +1 *1 O u[0,1,2,3] {2,S} {4,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u2 +4 C ux {1,[S,D,T,B,Q]} {5,D} +5 C u0 r0 {4,D} +""", + kinetics = None, +) + +entry( + index = 229, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H", + group = +""" +1 *1 O u[0,1,2,3] {2,S} {4,[S,D,T,B,Q]} +2 *2 Cl1s u0 {1,S} +3 *3 O u2 +4 C ux {1,[S,D,T,B,Q]} {5,[S,T,Q,B]} +5 C u0 r0 {4,[S,T,Q,B]} +""", + kinetics = None, +) + +entry( + index = 230, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_1O-u0", + group = +""" +1 *1 O u0 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u2 +""", + kinetics = None, +) + +entry( + index = 231, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_N-1O-u0", + group = +""" +1 *1 O u1 {2,S} +2 *2 Cl1s u0 {1,S} +3 *3 [C,O] u2 +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_1R->H + L3: Root_1R->H_3R-u1 + L4: Root_1R->H_3R-u1_3R->C + L5: Root_1R->H_3R-u1_3R->C_Ext-3C-R + L6: Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl + L7: Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R + L8: Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl + L8: Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl + L9: Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C + L10: Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-3C-R + L9: Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C + L10: Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-3C-R + L6: Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl + L7: Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->O + L7: Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O + L8: Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C + L9: Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-3C-R + L10: Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-3C-R_Ext-4C-R + L9: Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-4C-R + L8: Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_N-Sp-4C-3C + L4: Root_1R->H_3R-u1_N-3R->C + L5: Root_1R->H_3R-u1_N-3R->C_Ext-3O-R + L6: Root_1R->H_3R-u1_N-3R->C_Ext-3O-R_Ext-4R!H-R + L3: Root_1R->H_N-3R-u1 + L4: Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O + L5: Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R + L6: Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_5R!H->Cl + L6: Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl + L7: Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl_5BrCFINOPSSi->C + L7: Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl_N-5BrCFINOPSSi->C + L4: Root_1R->H_N-3R-u1_Ext-3R-R_N-4R!H->O + L5: Root_1R->H_N-3R-u1_Ext-3R-R_N-4R!H->O_Ext-3R-R + L2: Root_N-1R->H + L3: Root_N-1R->H_3R->H + L4: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C + L5: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0 + L6: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R + L7: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R + L8: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R + L9: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C + L10: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C_5R!H->C + L10: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C_N-5R!H->C + L9: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4R!H->C + L8: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O + L9: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O_5R!H->C + L9: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O_N-5R!H->C + L8: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O + L9: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_4CCl->Cl + L9: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_N-4CCl->Cl + L10: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_N-4CCl->Cl_Ext-4C-R + L7: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C + L8: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C + L9: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R + L8: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C + L7: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C + L5: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0 + L6: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R + L7: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl + L8: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl_5R!H->C + L8: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl_N-5R!H->C + L7: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl + L8: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4CO->C + L8: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4CO->C + L6: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_4R!H->C + L6: Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-4R!H->C + L4: Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C + L5: Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_Ext-1O-R + L6: Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_Ext-1O-R_Ext-4R!H-R + L3: Root_N-1R->H_N-3R->H + L4: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C + L5: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R + L6: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0 + L7: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_Sp-4R!H#1C + L7: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C + L8: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C + L9: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C + L10: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C_Ext-4C-R + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C_Ext-1C-R + L10: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R + L12: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C + L13: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R + L14: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R_Ext-5C-R + L14: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R_Ext-1C-R + L12: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C + L13: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C_Ext-1C-R + L13: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C_Ext-4C-R + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-4C-R + L12: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-4C-R_Ext-4C-R + L9: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C + L10: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R + L12: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R + L13: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R + L14: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R + L15: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R_3O-u1 + L15: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-3O-u1 + L12: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_3O-u1 + L12: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_N-3O-u1 + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1 + L12: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1_Ext-4C-R + L13: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1_Ext-4C-R_Ext-4C-R + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_N-3O-u1 + L12: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_N-3O-u1_Ext-4C-R + L10: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_N-Sp-4C-1C + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_N-Sp-4C-1C_Ext-1C-R + L8: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C + L9: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C + L10: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_Ext-1C-R + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_Ext-1C-R_Ext-1C-R + L10: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_4ClO->O + L10: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_N-4ClO->O + L9: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C + L10: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O + L12: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O_3O-u1 + L12: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O_N-3O-u1 + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_N-4ClO->O + L6: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0 + L7: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C + L8: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C + L9: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O + L10: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C + L9: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_N-4R!H->O + L10: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R + L8: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_N-Sp-4R!H-1C + L7: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C + L8: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_Ext-4R!H-R + L8: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_3O-u1 + L8: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_N-3O-u1 + L9: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_N-3O-u1_Ext-1C-R + L5: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1 + L6: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO + L7: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C + L8: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O + L9: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O_Ext-3C-R + L10: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O_Ext-3C-R_Ext-3C-R + L8: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O + L9: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R + L10: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R + L12: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R_Ext-4CCl-R + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_4CCl->Cl + L12: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_4CCl->Cl_Ext-5R!H-R + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl + L12: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl_Ext-5R!H-R_Ext-5R!H-R + L13: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R + L10: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C_4CCl->C + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C_N-4CCl->C + L9: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C + L10: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C_Ext-4C-R + L11: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C_Ext-4C-R_Ext-4C-R + L9: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_N-4CCl->C + L7: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_N-3CO->C + L6: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO + L7: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO_Sp-4R!H=3CO + L7: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO_N-Sp-4R!H=3CO + L5: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1 + L6: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C + L7: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_4R!H->Cl + L7: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl + L8: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R + L9: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C + L9: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C + L8: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C + L9: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C + L9: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C + L8: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C + L6: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C + L7: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C_1C-u0 + L7: Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C_N-1C-u0 + L4: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C + L5: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1 + L6: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C + L7: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0 + L8: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-1O-R + L8: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R + L9: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R + L10: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-3C-R + L11: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_Ext-4R!H-R + L10: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-4R!H-R + L8: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R + L9: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C + L9: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C + L10: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C_4ClO->O + L10: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C_N-4ClO->O + L8: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_4R!H->C + L8: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_N-4R!H->C + L7: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0 + L8: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R + L9: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R + L10: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C + L11: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_Ext-4C-R_Ext-4C-R + L11: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_5R!H->C + L11: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_N-5R!H->C + L10: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C + L9: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-4R!H-R + L10: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-4R!H-R + L6: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C + L7: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R + L8: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R + L9: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_Sp-5R!H=4R!H + L9: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H + L10: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_1O-u0 + L10: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-1O-u0 + L8: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C + L9: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C_1O-u0 + L9: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C_N-1O-u0 + L8: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_N-4R!H->C + L7: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0 + L8: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_Ext-4R!H-R + L8: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_4R!H->C + L8: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_N-4R!H->C + L7: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_N-1O-u0 + L5: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1 + L6: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R + L7: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_1O-u0 + L7: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0 + L8: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_4R!H->Cl + L8: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_N-4R!H->Cl + L9: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_N-4R!H->Cl_Ext-3CO-R + L6: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R + L7: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R + L8: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H + L8: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H + L6: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_1O-u0 + L6: Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_N-1O-u0 +""" +) + +forbidden( + label = "C_quintet", + group = +""" +1 *3 C u4 p0 c0 +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "disprop1_OS_rad", + group = +""" +1 *1 [C,N] u0 {2,S} {3,S} +2 [O,S] u1 {1,S} +3 *2 Cl1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +This group forbids `H[C,N][O,S].`, where the radical site is O or S, but the non-rad site isn't O or S. +""", +) + +forbidden( + label = "disprop1_base_case", + group = +""" +1 *1 R u0 {2,S} {3,S} +2 [C,N] u1 {1,S} +3 *2 Cl1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +Generally, we'd like to forbid `HR[R.]` from reacting here (`.` marks a radical), since this is a disprop reaction. +However, the following specific cases must not be forbidden here: `HO2`, `HSS`, `HOS`, `HSO` +(since they form the ground state triplets O2, S2, and SO). +This group forbids `HR[C,N].`, where the radical site isn't O or S +""", +) + +forbidden( + label = "disprop1_hyperS_H", + group = +""" +1 *1 S u0 p[0,1] {2,S} {3,S} +2 [O,S] u1 {1,S} +3 *2 Cl1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +This group forbids `H[S p0,1][O,S].`, where hypervalance S is allowed at the H site +""", +) + +forbidden( + label = "disprop1_hyperS_rad", + group = +""" +1 *1 [O,S] u0 {2,S} {3,S} +2 S u1 p[0,1] {1,S} +3 *2 Cl1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +This group forbids `H[O,S][S p0,1].`, where hypervalance S is allowed at the rad site +""", +) + +forbidden( + label = "disprop2", + group = +""" +1 R u0 {2,S} {3,D} +2 *1 R u0 {1,S} {4,S} +3 R u0 {1,D} {5,S} +4 *2 Cl1s u0 {2,S} +5 R u1 {3,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "disprop3", + group = +""" +1 R u0 {2,S} {3,T} +2 *1 R u0 {1,S} {4,S} +3 R u0 {1,T} {5,S} +4 *2 Cl1s u0 {2,S} +5 R u1 {3,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "disprop4", + group = +""" +1 R u0 {2,D} {3,S} +2 R u0 {1,D} {4,S} +3 R u0 {1,S} {5,D} +4 *1 R u0 {2,S} {6,S} +5 R u0 {3,D} {7,S} +6 *2 Cl1s u0 {4,S} +7 R u1 {5,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "disprop5", + group = +""" +1 R u0 {2,D} {3,S} +2 R u0 {1,D} {4,S} +3 R u0 {1,S} {5,D} +4 *1 R u0 {2,S} {6,S} +5 R u0 {3,D} {7,S} +6 *2 Cl1s u0 {4,S} +7 R u1 {5,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "disprop6_mul_bonds", + group = +""" +1 *1 R u0 {2,[D,T]} {3,S} +2 R u1 {1,[D,T]} +3 *2 Cl1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +Forbidding cases such as: +R + [HC]=CH2 <=> RH + [CH]=[CH] +R + [C]#CH <=> RH + [C]#[C] +R + [N]=NH <=> RH + [N]=[N] +""", +) + +forbidden( + label = "disprop7_birad", + group = +""" +1 *1 R u1 {2,S} {3,S} +2 [C,N] u1 {1,S} +3 *2 Cl1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +Forbidding cases such as: +R + [NH][NH] <=> RH + [N][NH] +""", +) + diff --git a/input/kinetics/families/Cl_Abstraction/rules.py b/input/kinetics/families/Cl_Abstraction/rules.py new file mode 100644 index 0000000000..f3a1040698 --- /dev/null +++ b/input/kinetics/families/Cl_Abstraction/rules.py @@ -0,0 +1,3503 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cl_Abstraction/rules" +shortDesc = "" +longDesc = """ +General comments go at the top of the file, + +or in a section(s) titled 'General' + +.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') + + +.. [MRHCBSQB3RRHO] M.R. Harper (mrharper_at_mit_dot_edu or michael.harper.jr_at_gmail_dot_com) +The geometries of all reactants, products, and the transition state were optimized using the CBS-QB3 calculations. The zero-point +energy is that computed by the CBS-QB3 calculations. The frequencies were computed with B3LYP/CBSB7. +In computing k(T), an asymmetric tunneling correction was employed, the calculated frequencies were scaled by 0.99, and the +temperatures used were: 300, 331, 370, 419, 482, 568, 692, 885, 1227, 2000 (evenly spaced on inverse temperature scale). + +.. [Tsang1990] W. Tsang; "Chemical kinetic database for combustion chemistry. Part IV. Isobutane" J. Phys. Chem. Ref. Data 19 (1990) 1-68 + +.. [Tsang1991] W. Tsang; "Chemical kinetic database for combustion chemistry. Part V. Propene" J. Phys. Chem. Ref. Data 20 (1991) 221-273 +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(2.65741e+15,'m^3/(mol*s)'), n=-2.45584, w0=(326786,'J/mol'), E0=(95611.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.28109324601314284, var=9.043598304113113, Tref=1000.0, N=154, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 154 training reactions at node Root + Total Standard Deviation in ln(k): 6.735019245150295"""), + rank = 11, + shortDesc = """BM rule fitted to 154 training reactions at node Root +Total Standard Deviation in ln(k): 6.735019245150295""", + longDesc = +""" +BM rule fitted to 154 training reactions at node Root +Total Standard Deviation in ln(k): 6.735019245150295 +""", +) + +entry( + index = 2, + label = "Root_1R->H", + kinetics = ArrheniusBM(A=(83.3665,'m^3/(mol*s)'), n=1.45277, w0=(373750,'J/mol'), E0=(79351.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.029093597245392424, var=9.006140169316618, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_1R->H',), comment="""BM rule fitted to 22 training reactions at node Root_1R->H + Total Standard Deviation in ln(k): 6.089355941753616"""), + rank = 11, + shortDesc = """BM rule fitted to 22 training reactions at node Root_1R->H +Total Standard Deviation in ln(k): 6.089355941753616""", + longDesc = +""" +BM rule fitted to 22 training reactions at node Root_1R->H +Total Standard Deviation in ln(k): 6.089355941753616 +""", +) + +entry( + index = 3, + label = "Root_N-1R->H", + kinetics = ArrheniusBM(A=(1.89678e+20,'m^3/(mol*s)'), n=-3.8756, w0=(318958,'J/mol'), E0=(103866,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3562994941915823, var=8.243655543023623, Tref=1000.0, N=132, data_mean=0.0, correlation='Root_N-1R->H',), comment="""BM rule fitted to 132 training reactions at node Root_N-1R->H + Total Standard Deviation in ln(k): 6.651173468893096"""), + rank = 11, + shortDesc = """BM rule fitted to 132 training reactions at node Root_N-1R->H +Total Standard Deviation in ln(k): 6.651173468893096""", + longDesc = +""" +BM rule fitted to 132 training reactions at node Root_N-1R->H +Total Standard Deviation in ln(k): 6.651173468893096 +""", +) + +entry( + index = 4, + label = "Root_1R->H_3R-u1", + kinetics = ArrheniusBM(A=(3.25822e+14,'m^3/(mol*s)'), n=-2.3296, w0=(372344,'J/mol'), E0=(114127,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2725870816211051, var=6.43231030327816, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_1R->H_3R-u1',), comment="""BM rule fitted to 16 training reactions at node Root_1R->H_3R-u1 + Total Standard Deviation in ln(k): 5.769301214128376"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_1R->H_3R-u1 +Total Standard Deviation in ln(k): 5.769301214128376""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_1R->H_3R-u1 +Total Standard Deviation in ln(k): 5.769301214128376 +""", +) + +entry( + index = 5, + label = "Root_1R->H_N-3R-u1", + kinetics = ArrheniusBM(A=(1.47807e-25,'m^3/(mol*s)'), n=9.53025, w0=(377500,'J/mol'), E0=(3943.55,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5471123095574091, var=1.7745713191932222, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R->H_N-3R-u1',), comment="""BM rule fitted to 6 training reactions at node Root_1R->H_N-3R-u1 + Total Standard Deviation in ln(k): 4.0452225218942335"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R->H_N-3R-u1 +Total Standard Deviation in ln(k): 4.0452225218942335""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R->H_N-3R-u1 +Total Standard Deviation in ln(k): 4.0452225218942335 +""", +) + +entry( + index = 6, + label = "Root_N-1R->H_3R->H", + kinetics = ArrheniusBM(A=(315689,'m^3/(mol*s)'), n=0.723337, w0=(373750,'J/mol'), E0=(74589.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05562077425743411, var=2.404490537602155, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_N-1R->H_3R->H',), comment="""BM rule fitted to 22 training reactions at node Root_N-1R->H_3R->H + Total Standard Deviation in ln(k): 3.2483770507712832"""), + rank = 11, + shortDesc = """BM rule fitted to 22 training reactions at node Root_N-1R->H_3R->H +Total Standard Deviation in ln(k): 3.2483770507712832""", + longDesc = +""" +BM rule fitted to 22 training reactions at node Root_N-1R->H_3R->H +Total Standard Deviation in ln(k): 3.2483770507712832 +""", +) + +entry( + index = 7, + label = "Root_N-1R->H_N-3R->H", + kinetics = ArrheniusBM(A=(7.30226e+22,'m^3/(mol*s)'), n=-4.68409, w0=(308000,'J/mol'), E0=(108613,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.4073596499133973, var=9.122641896623412, Tref=1000.0, N=110, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H',), comment="""BM rule fitted to 110 training reactions at node Root_N-1R->H_N-3R->H + Total Standard Deviation in ln(k): 7.078560703750894"""), + rank = 11, + shortDesc = """BM rule fitted to 110 training reactions at node Root_N-1R->H_N-3R->H +Total Standard Deviation in ln(k): 7.078560703750894""", + longDesc = +""" +BM rule fitted to 110 training reactions at node Root_N-1R->H_N-3R->H +Total Standard Deviation in ln(k): 7.078560703750894 +""", +) + +entry( + index = 8, + label = "Root_1R->H_3R-u1_3R->C", + kinetics = ArrheniusBM(A=(5.79265e-22,'m^3/(mol*s)'), n=8.19898, w0=(377500,'J/mol'), E0=(-2366.39,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3631089561501029, var=2.198989968047082, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C',), comment="""BM rule fitted to 13 training reactions at node Root_1R->H_3R-u1_3R->C + Total Standard Deviation in ln(k): 3.8851540563057645"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_1R->H_3R-u1_3R->C +Total Standard Deviation in ln(k): 3.8851540563057645""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_1R->H_3R-u1_3R->C +Total Standard Deviation in ln(k): 3.8851540563057645 +""", +) + +entry( + index = 9, + label = "Root_1R->H_3R-u1_N-3R->C", + kinetics = ArrheniusBM(A=(0.00190031,'m^3/(mol*s)'), n=3.26351, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.058463059047530685, var=5.26054461750628, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_3R-u1_N-3R->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_3R-u1_N-3R->C + Total Standard Deviation in ln(k): 4.744927858354638"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_3R-u1_N-3R->C +Total Standard Deviation in ln(k): 4.744927858354638""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R->H_3R-u1_N-3R->C +Total Standard Deviation in ln(k): 4.744927858354638 +""", +) + +entry( + index = 10, + label = "Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O", + kinetics = ArrheniusBM(A=(3.63699e-30,'m^3/(mol*s)'), n=10.9398, w0=(377500,'J/mol'), E0=(-11861.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.36190254290372315, var=8.16348795802265, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O',), comment="""BM rule fitted to 4 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O + Total Standard Deviation in ln(k): 6.637195490588173"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O +Total Standard Deviation in ln(k): 6.637195490588173""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O +Total Standard Deviation in ln(k): 6.637195490588173 +""", +) + +entry( + index = 11, + label = "Root_1R->H_N-3R-u1_Ext-3R-R_N-4R!H->O", + kinetics = ArrheniusBM(A=(1.30994e-07,'m^3/(mol*s)'), n=4.17809, w0=(377500,'J/mol'), E0=(58720.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0035184369712136666, var=2.380872797957782, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-3R-u1_Ext-3R-R_N-4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_N-4R!H->O + Total Standard Deviation in ln(k): 3.102161977967195"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_N-4R!H->O +Total Standard Deviation in ln(k): 3.102161977967195""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_N-4R!H->O +Total Standard Deviation in ln(k): 3.102161977967195 +""", +) + +entry( + index = 12, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(1.98511e-14,'m^3/(mol*s)'), n=6.39506, w0=(377500,'J/mol'), E0=(25980.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.26770150038479584, var=1.1144765834301678, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C',), comment="""BM rule fitted to 19 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 2.78899105839292"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 2.78899105839292""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 2.78899105839292 +""", +) + +entry( + index = 13, + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(19.0182,'m^3/(mol*s)'), n=2.24528, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.016482801989141843, var=2.365341270285335, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 3.124629671163786"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 3.124629671163786""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 3.124629671163786 +""", +) + +entry( + index = 14, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(5.99629e+25,'m^3/(mol*s)'), n=-5.50734, w0=(317833,'J/mol'), E0=(118508,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.4536723908152644, var=9.6877624767563, Tref=1000.0, N=72, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C',), comment="""BM rule fitted to 72 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 7.37965251710853"""), + rank = 11, + shortDesc = """BM rule fitted to 72 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 7.37965251710853""", + longDesc = +""" +BM rule fitted to 72 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 7.37965251710853 +""", +) + +entry( + index = 15, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(1.76588e+15,'m^3/(mol*s)'), n=-2.50585, w0=(289368,'J/mol'), E0=(83692,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.278929956062825, var=8.628684346753655, Tref=1000.0, N=38, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C',), comment="""BM rule fitted to 38 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 6.5896626043140145"""), + rank = 11, + shortDesc = """BM rule fitted to 38 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 6.5896626043140145""", + longDesc = +""" +BM rule fitted to 38 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 6.5896626043140145 +""", +) + +entry( + index = 16, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(6.97329e-22,'m^3/(mol*s)'), n=8.16652, w0=(377500,'J/mol'), E0=(-933.268,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4077316637328646, var=2.6284064604640847, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R',), comment="""BM rule fitted to 12 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R + Total Standard Deviation in ln(k): 4.274600275359183"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R +Total Standard Deviation in ln(k): 4.274600275359183""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R +Total Standard Deviation in ln(k): 4.274600275359183 +""", +) + +entry( + index = 17, + label = "Root_1R->H_3R-u1_N-3R->C_Ext-3O-R", + kinetics = ArrheniusBM(A=(1.79393e-05,'m^3/(mol*s)'), n=3.82684, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6260903035374364, var=8.435215208207387, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R-u1_N-3R->C_Ext-3O-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R-u1_N-3R->C_Ext-3O-R + Total Standard Deviation in ln(k): 7.395531901247499"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R-u1_N-3R->C_Ext-3O-R +Total Standard Deviation in ln(k): 7.395531901247499""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_3R-u1_N-3R->C_Ext-3O-R +Total Standard Deviation in ln(k): 7.395531901247499 +""", +) + +entry( + index = 18, + label = "Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R", + kinetics = ArrheniusBM(A=(2.32765e-06,'m^3/(mol*s)'), n=3.86898, w0=(377500,'J/mol'), E0=(40255.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.018957639868513183, var=1.6614345713211045, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R + Total Standard Deviation in ln(k): 2.6316685651640563"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R +Total Standard Deviation in ln(k): 2.6316685651640563""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R +Total Standard Deviation in ln(k): 2.6316685651640563 +""", +) + +entry( + index = 19, + label = "Root_1R->H_N-3R-u1_Ext-3R-R_N-4R!H->O_Ext-3R-R", + kinetics = ArrheniusBM(A=(4.86578e-05,'m^3/(mol*s)'), n=3.19556, w0=(377500,'J/mol'), E0=(55385.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R-u1_Ext-3R-R_N-4R!H->O_Ext-3R-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_N-4R!H->O_Ext-3R-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_N-4R!H->O_Ext-3R-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_N-4R!H->O_Ext-3R-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 20, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0", + kinetics = ArrheniusBM(A=(2.68557e-12,'m^3/(mol*s)'), n=5.77832, w0=(377500,'J/mol'), E0=(38153.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.22663942145435448, var=0.5727403976978488, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0',), comment="""BM rule fitted to 13 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0 + Total Standard Deviation in ln(k): 2.086621551080127"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0 +Total Standard Deviation in ln(k): 2.086621551080127""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0 +Total Standard Deviation in ln(k): 2.086621551080127 +""", +) + +entry( + index = 21, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0", + kinetics = ArrheniusBM(A=(1.25541e-20,'m^3/(mol*s)'), n=8.18193, w0=(377500,'J/mol'), E0=(-1835.93,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3265980070967604, var=0.9389546188488358, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0 + Total Standard Deviation in ln(k): 2.763179696878245"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0 +Total Standard Deviation in ln(k): 2.763179696878245""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0 +Total Standard Deviation in ln(k): 2.763179696878245 +""", +) + +entry( + index = 22, + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_Ext-1O-R", + kinetics = ArrheniusBM(A=(1.34127,'m^3/(mol*s)'), n=2.54457, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.7022123593656946, var=1.0174030857893832, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_Ext-1O-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_Ext-1O-R + Total Standard Deviation in ln(k): 3.786456784590486"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_Ext-1O-R +Total Standard Deviation in ln(k): 3.786456784590486""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_Ext-1O-R +Total Standard Deviation in ln(k): 3.786456784590486 +""", +) + +entry( + index = 23, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(5.22271e+28,'m^3/(mol*s)'), n=-6.36289, w0=(314167,'J/mol'), E0=(118714,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.4884097485873478, var=8.039235882375902, Tref=1000.0, N=45, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 45 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R + Total Standard Deviation in ln(k): 6.911295057538507"""), + rank = 11, + shortDesc = """BM rule fitted to 45 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 6.911295057538507""", + longDesc = +""" +BM rule fitted to 45 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 6.911295057538507 +""", +) + +entry( + index = 24, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1", + kinetics = ArrheniusBM(A=(1.12874e+10,'m^3/(mol*s)'), n=-1.02118, w0=(325553,'J/mol'), E0=(99613.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.18582759822437914, var=6.846413589092204, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1',), comment="""BM rule fitted to 19 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1 + Total Standard Deviation in ln(k): 5.712423606728955"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1 +Total Standard Deviation in ln(k): 5.712423606728955""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1 +Total Standard Deviation in ln(k): 5.712423606728955 +""", +) + +entry( + index = 25, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1", + kinetics = ArrheniusBM(A=(7.52053e+12,'m^3/(mol*s)'), n=-1.38968, w0=(320125,'J/mol'), E0=(91328.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2802905564014563, var=5.012068561439415, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1 + Total Standard Deviation in ln(k): 5.192378281359559"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1 +Total Standard Deviation in ln(k): 5.192378281359559""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1 +Total Standard Deviation in ln(k): 5.192378281359559 +""", +) + +entry( + index = 26, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1", + kinetics = ArrheniusBM(A=(2.52904e+07,'m^3/(mol*s)'), n=-0.25008, w0=(290017,'J/mol'), E0=(69205.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.15779355707274736, var=6.485249654133873, Tref=1000.0, N=29, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1',), comment="""BM rule fitted to 29 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1 + Total Standard Deviation in ln(k): 5.50175531044186"""), + rank = 11, + shortDesc = """BM rule fitted to 29 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1 +Total Standard Deviation in ln(k): 5.50175531044186""", + longDesc = +""" +BM rule fitted to 29 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1 +Total Standard Deviation in ln(k): 5.50175531044186 +""", +) + +entry( + index = 27, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1", + kinetics = ArrheniusBM(A=(4.07288e+11,'m^3/(mol*s)'), n=-1.23691, w0=(287278,'J/mol'), E0=(59920.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1450378470060968, var=9.963617342125128, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1 + Total Standard Deviation in ln(k): 6.69240269652537"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1 +Total Standard Deviation in ln(k): 6.69240269652537""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1 +Total Standard Deviation in ln(k): 6.69240269652537 +""", +) + +entry( + index = 28, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(2.81263e-07,'m^3/(mol*s)'), n=3.71574, w0=(377500,'J/mol'), E0=(68403,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.025415814550923965, var=4.648883053789327, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl',), comment="""BM rule fitted to 6 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl + Total Standard Deviation in ln(k): 4.386321986161544"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl +Total Standard Deviation in ln(k): 4.386321986161544""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl +Total Standard Deviation in ln(k): 4.386321986161544 +""", +) + +entry( + index = 29, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(9.71148e-23,'m^3/(mol*s)'), n=8.49537, w0=(377500,'J/mol'), E0=(7203.66,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5198645205474097, var=1.7798951057777932, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl',), comment="""BM rule fitted to 6 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl + Total Standard Deviation in ln(k): 3.9807636478540798"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 3.9807636478540798""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 3.9807636478540798 +""", +) + +entry( + index = 30, + label = "Root_1R->H_3R-u1_N-3R->C_Ext-3O-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(0.00118512,'m^3/(mol*s)'), n=2.96558, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R-u1_N-3R->C_Ext-3O-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_N-3R->C_Ext-3O-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_N-3R->C_Ext-3O-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_N-3R->C_Ext-3O-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 31, + label = "Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_5R!H->Cl", + kinetics = ArrheniusBM(A=(3.42232e-09,'m^3/(mol*s)'), n=4.59791, w0=(377500,'J/mol'), E0=(35016.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_5R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_5R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_5R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 32, + label = "Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(4.82904e-06,'m^3/(mol*s)'), n=3.79009, w0=(377500,'J/mol'), E0=(38409.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.003405159466130133, var=1.7807820673485593, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl + Total Standard Deviation in ln(k): 2.6837933786161745"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 2.6837933786161745""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 2.6837933786161745 +""", +) + +entry( + index = 33, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.63282e-13,'m^3/(mol*s)'), n=6.03682, w0=(377500,'J/mol'), E0=(34422.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2575742755888333, var=0.617967207487458, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R + Total Standard Deviation in ln(k): 2.2231116393438284"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 2.2231116393438284""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 2.2231116393438284 +""", +) + +entry( + index = 34, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.26162e-17,'m^3/(mol*s)'), n=7.24459, w0=(377500,'J/mol'), E0=(5968.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.5701002496100095, var=4.156874659324315, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 5.519749758383643"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 5.519749758383643""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 5.519749758383643 +""", +) + +entry( + index = 35, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_4R!H->C", + kinetics = ArrheniusBM(A=(50.0158,'m^3/(mol*s)'), n=1.87664, w0=(377500,'J/mol'), E0=(69121.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 36, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(46.4852,'m^3/(mol*s)'), n=1.87563, w0=(377500,'J/mol'), E0=(70843.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 37, + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_Ext-1O-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(686.74,'m^3/(mol*s)'), n=1.69184, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_Ext-1O-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_Ext-1O-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_Ext-1O-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_Ext-1O-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 38, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0", + kinetics = ArrheniusBM(A=(2.83955e+16,'m^3/(mol*s)'), n=-2.761, w0=(313643,'J/mol'), E0=(95592.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.29852171789242454, var=7.1426436834029134, Tref=1000.0, N=35, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0',), comment="""BM rule fitted to 35 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0 + Total Standard Deviation in ln(k): 6.107854373560514"""), + rank = 11, + shortDesc = """BM rule fitted to 35 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0 +Total Standard Deviation in ln(k): 6.107854373560514""", + longDesc = +""" +BM rule fitted to 35 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0 +Total Standard Deviation in ln(k): 6.107854373560514 +""", +) + +entry( + index = 39, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0", + kinetics = ArrheniusBM(A=(3.97885e+44,'m^3/(mol*s)'), n=-10.9817, w0=(316000,'J/mol'), E0=(144082,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.7141322940934194, var=10.64610767058611, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0 + Total Standard Deviation in ln(k): 8.335426763958468"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0 +Total Standard Deviation in ln(k): 8.335426763958468""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0 +Total Standard Deviation in ln(k): 8.335426763958468 +""", +) + +entry( + index = 40, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO", + kinetics = ArrheniusBM(A=(6.68298e+09,'m^3/(mol*s)'), n=-0.947804, w0=(325382,'J/mol'), E0=(100437,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.15956278488190054, var=7.9289863625663894, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO',), comment="""BM rule fitted to 17 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO + Total Standard Deviation in ln(k): 6.045935938003425"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO +Total Standard Deviation in ln(k): 6.045935938003425""", + longDesc = +""" +BM rule fitted to 17 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO +Total Standard Deviation in ln(k): 6.045935938003425 +""", +) + +entry( + index = 41, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO", + kinetics = ArrheniusBM(A=(9.68382e-07,'m^3/(mol*s)'), n=3.67709, w0=(327000,'J/mol'), E0=(51632.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.128423414068483, var=1.847793272702959, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO + Total Standard Deviation in ln(k): 3.047779653380861"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO +Total Standard Deviation in ln(k): 3.047779653380861""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO +Total Standard Deviation in ln(k): 3.047779653380861 +""", +) + +entry( + index = 42, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C", + kinetics = ArrheniusBM(A=(6.68696e+17,'m^3/(mol*s)'), n=-2.79216, w0=(327000,'J/mol'), E0=(102873,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.37014135262893855, var=6.525727053805741, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C + Total Standard Deviation in ln(k): 6.051199920754665"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C +Total Standard Deviation in ln(k): 6.051199920754665""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C +Total Standard Deviation in ln(k): 6.051199920754665 +""", +) + +entry( + index = 43, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C", + kinetics = ArrheniusBM(A=(0.000255477,'m^3/(mol*s)'), n=3.29069, w0=(299500,'J/mol'), E0=(46409,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.1508272982549048, var=0.002719354206827729, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C + Total Standard Deviation in ln(k): 2.996067652347333"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C +Total Standard Deviation in ln(k): 2.996067652347333""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C +Total Standard Deviation in ln(k): 2.996067652347333 +""", +) + +entry( + index = 44, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C", + kinetics = ArrheniusBM(A=(6.62937e+12,'m^3/(mol*s)'), n=-1.92871, w0=(299500,'J/mol'), E0=(85708.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2684032686381567, var=4.807017312705956, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C',), comment="""BM rule fitted to 19 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C + Total Standard Deviation in ln(k): 5.069743927746765"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C +Total Standard Deviation in ln(k): 5.069743927746765""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C +Total Standard Deviation in ln(k): 5.069743927746765 +""", +) + +entry( + index = 45, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C", + kinetics = ArrheniusBM(A=(0.0555429,'m^3/(mol*s)'), n=2.47401, w0=(272000,'J/mol'), E0=(30063.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.030603751349406808, var=1.0310557228768036, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C + Total Standard Deviation in ln(k): 2.1125201697409937"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C +Total Standard Deviation in ln(k): 2.1125201697409937""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C +Total Standard Deviation in ln(k): 2.1125201697409937 +""", +) + +entry( + index = 46, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R", + kinetics = ArrheniusBM(A=(3.55662e+11,'m^3/(mol*s)'), n=-1.29676, w0=(299500,'J/mol'), E0=(9587.86,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9976535147887824, var=17.5204291713158, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R + Total Standard Deviation in ln(k): 10.897969277941165"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R +Total Standard Deviation in ln(k): 10.897969277941165""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R +Total Standard Deviation in ln(k): 10.897969277941165 +""", +) + +entry( + index = 47, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R", + kinetics = ArrheniusBM(A=(0.110507,'m^3/(mol*s)'), n=2.54955, w0=(272000,'J/mol'), E0=(32710.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07656662572669266, var=1.8208793184283498, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R + Total Standard Deviation in ln(k): 2.8975671963302014"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R +Total Standard Deviation in ln(k): 2.8975671963302014""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R +Total Standard Deviation in ln(k): 2.8975671963302014 +""", +) + +entry( + index = 48, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_1O-u0", + kinetics = ArrheniusBM(A=(123.7,'m^3/(mol*s)'), n=1.59127, w0=(272000,'J/mol'), E0=(25987.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_1O-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_1O-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 49, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_N-1O-u0", + kinetics = ArrheniusBM(A=(49.4221,'m^3/(mol*s)'), n=1.71189, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_N-1O-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_N-1O-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_N-1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_N-1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 50, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.46205e-21,'m^3/(mol*s)'), n=8.00744, w0=(377500,'J/mol'), E0=(28207,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07939550835360953, var=4.690480675805815, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R + Total Standard Deviation in ln(k): 4.541244719401769"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 4.541244719401769""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 4.541244719401769 +""", +) + +entry( + index = 51, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->O", + kinetics = ArrheniusBM(A=(8.88686e-05,'m^3/(mol*s)'), n=3.02721, w0=(377500,'J/mol'), E0=(42645.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 52, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O", + kinetics = ArrheniusBM(A=(1.08384e-14,'m^3/(mol*s)'), n=6.05537, w0=(377500,'J/mol'), E0=(50856.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.42585444802004124, var=1.0897109604820845, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O',), comment="""BM rule fitted to 5 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O + Total Standard Deviation in ln(k): 3.162713394518342"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O +Total Standard Deviation in ln(k): 3.162713394518342""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O +Total Standard Deviation in ln(k): 3.162713394518342 +""", +) + +entry( + index = 53, + label = "Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl_5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.00165247,'m^3/(mol*s)'), n=2.72544, w0=(377500,'J/mol'), E0=(29640.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl_5BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl_5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 54, + label = "Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl_N-5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(1.32627e-07,'m^3/(mol*s)'), n=4.44605, w0=(377500,'J/mol'), E0=(42371.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl_N-5BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl_N-5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl_N-5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_N-3R-u1_Ext-3R-R_4R!H->O_Ext-3R-R_N-5R!H->Cl_N-5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 55, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.17797e-12,'m^3/(mol*s)'), n=5.79755, w0=(377500,'J/mol'), E0=(32736.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3652981389217572, var=0.8299048279454785, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 2.7441303813139677"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.7441303813139677""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.7441303813139677 +""", +) + +entry( + index = 56, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(0.00375102,'m^3/(mol*s)'), n=3.05715, w0=(377500,'J/mol'), E0=(64714.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03174808013519349, var=0.39656910030912185, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C + Total Standard Deviation in ln(k): 1.3422255534202197"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 1.3422255534202197""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 1.3422255534202197 +""", +) + +entry( + index = 57, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(30.5257,'m^3/(mol*s)'), n=2.04125, w0=(377500,'J/mol'), E0=(91724.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 58, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(2.4575e-21,'m^3/(mol*s)'), n=8.34648, w0=(377500,'J/mol'), E0=(2887.79,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06924398405310164, var=14.213536654906394, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl + Total Standard Deviation in ln(k): 7.732000373106373"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl +Total Standard Deviation in ln(k): 7.732000373106373""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl +Total Standard Deviation in ln(k): 7.732000373106373 +""", +) + +entry( + index = 59, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(882.183,'m^3/(mol*s)'), n=1.42825, w0=(377500,'J/mol'), E0=(45417.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0022107214661341293, var=0.2475890620304536, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl + Total Standard Deviation in ln(k): 1.0030771140320058"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 1.0030771140320058""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 1.0030771140320058 +""", +) + +entry( + index = 60, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_Sp-4R!H#1C", + kinetics = ArrheniusBM(A=(725.803,'m^3/(mol*s)'), n=1.0218, w0=(327000,'J/mol'), E0=(54101.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_Sp-4R!H#1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_Sp-4R!H#1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_Sp-4R!H#1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_Sp-4R!H#1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 61, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C", + kinetics = ArrheniusBM(A=(9.28875e+16,'m^3/(mol*s)'), n=-2.90771, w0=(313250,'J/mol'), E0=(96807.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.30727086663337616, var=7.344567170203975, Tref=1000.0, N=34, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C',), comment="""BM rule fitted to 34 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C + Total Standard Deviation in ln(k): 6.205042206003716"""), + rank = 11, + shortDesc = """BM rule fitted to 34 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C +Total Standard Deviation in ln(k): 6.205042206003716""", + longDesc = +""" +BM rule fitted to 34 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C +Total Standard Deviation in ln(k): 6.205042206003716 +""", +) + +entry( + index = 62, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C", + kinetics = ArrheniusBM(A=(2.09006e+21,'m^3/(mol*s)'), n=-4.10814, w0=(327000,'J/mol'), E0=(106777,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3984396658087612, var=8.026128845913888, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C + Total Standard Deviation in ln(k): 6.68060402348377"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C +Total Standard Deviation in ln(k): 6.68060402348377""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C +Total Standard Deviation in ln(k): 6.68060402348377 +""", +) + +entry( + index = 63, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C", + kinetics = ArrheniusBM(A=(3.51966e+14,'m^3/(mol*s)'), n=-2.13937, w0=(299500,'J/mol'), E0=(7389.03,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6795243041270407, var=18.39783655042363, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C + Total Standard Deviation in ln(k): 10.306197387100978"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C +Total Standard Deviation in ln(k): 10.306197387100978""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C +Total Standard Deviation in ln(k): 10.306197387100978 +""", +) + +entry( + index = 64, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C", + kinetics = ArrheniusBM(A=(9.85811e-09,'m^3/(mol*s)'), n=4.29223, w0=(327000,'J/mol'), E0=(64581.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06244161039191973, var=5.808851492329322, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C',), comment="""BM rule fitted to 16 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C + Total Standard Deviation in ln(k): 4.988612555526826"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C +Total Standard Deviation in ln(k): 4.988612555526826""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C +Total Standard Deviation in ln(k): 4.988612555526826 +""", +) + +entry( + index = 65, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_N-3CO->C", + kinetics = ArrheniusBM(A=(0.00010035,'m^3/(mol*s)'), n=3.57133, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_N-3CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_N-3CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_N-3CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_N-3CO->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 66, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO_Sp-4R!H=3CO", + kinetics = ArrheniusBM(A=(0.000142581,'m^3/(mol*s)'), n=3.33955, w0=(327000,'J/mol'), E0=(70800.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO_Sp-4R!H=3CO',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO_Sp-4R!H=3CO + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO_Sp-4R!H=3CO +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO_Sp-4R!H=3CO +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 67, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO_N-Sp-4R!H=3CO", + kinetics = ArrheniusBM(A=(1565.77,'m^3/(mol*s)'), n=0.653508, w0=(327000,'J/mol'), E0=(57810,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO_N-Sp-4R!H=3CO',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO_N-Sp-4R!H=3CO + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO_N-Sp-4R!H=3CO +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_N-Sp-4R!H-3CO_N-Sp-4R!H=3CO +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 68, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(0.000402485,'m^3/(mol*s)'), n=3.52032, w0=(327000,'J/mol'), E0=(81512.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_4R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 69, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(1.88915e+15,'m^3/(mol*s)'), n=-2.05687, w0=(327000,'J/mol'), E0=(92104.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.35850872598344286, var=6.491775320833799, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl + Total Standard Deviation in ln(k): 6.008632687257341"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 6.008632687257341""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 6.008632687257341 +""", +) + +entry( + index = 70, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C_1C-u0", + kinetics = ArrheniusBM(A=(10.5404,'m^3/(mol*s)'), n=2.14943, w0=(299500,'J/mol'), E0=(69107.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C_1C-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C_1C-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C_1C-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C_1C-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 71, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C_N-1C-u0", + kinetics = ArrheniusBM(A=(5.81832,'m^3/(mol*s)'), n=1.87825, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C_N-1C-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C_N-1C-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C_N-1C-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_N-3CO->C_N-1C-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 72, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0", + kinetics = ArrheniusBM(A=(2.41947e+08,'m^3/(mol*s)'), n=-0.586754, w0=(299500,'J/mol'), E0=(70494.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2080500035969287, var=2.6388949880834622, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0',), comment="""BM rule fitted to 11 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0 + Total Standard Deviation in ln(k): 3.7793658851743057"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0 +Total Standard Deviation in ln(k): 3.7793658851743057""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0 +Total Standard Deviation in ln(k): 3.7793658851743057 +""", +) + +entry( + index = 73, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0", + kinetics = ArrheniusBM(A=(5.4579e+10,'m^3/(mol*s)'), n=-1.359, w0=(299500,'J/mol'), E0=(87943.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.20366396674710358, var=7.684240057652333, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0 + Total Standard Deviation in ln(k): 6.06893673476686"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0 +Total Standard Deviation in ln(k): 6.06893673476686""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0 +Total Standard Deviation in ln(k): 6.06893673476686 +""", +) + +entry( + index = 74, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R", + kinetics = ArrheniusBM(A=(0.00388211,'m^3/(mol*s)'), n=2.85277, w0=(272000,'J/mol'), E0=(32134.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04589669828831547, var=1.4469474369311661, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R + Total Standard Deviation in ln(k): 2.5267966852411075"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R +Total Standard Deviation in ln(k): 2.5267966852411075""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R +Total Standard Deviation in ln(k): 2.5267966852411075 +""", +) + +entry( + index = 75, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0", + kinetics = ArrheniusBM(A=(106.711,'m^3/(mol*s)'), n=1.43958, w0=(272000,'J/mol'), E0=(37458,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3538790862357264, var=0.7140174652931102, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0 + Total Standard Deviation in ln(k): 2.583135635203758"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0 +Total Standard Deviation in ln(k): 2.583135635203758""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0 +Total Standard Deviation in ln(k): 2.583135635203758 +""", +) + +entry( + index = 76, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_N-1O-u0", + kinetics = ArrheniusBM(A=(3250.38,'m^3/(mol*s)'), n=1.00954, w0=(272000,'J/mol'), E0=(28222.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_N-1O-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_N-1O-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_N-1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_N-1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 77, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_1O-u0", + kinetics = ArrheniusBM(A=(9.42083e-09,'m^3/(mol*s)'), n=4.58515, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_1O-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_1O-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 78, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0", + kinetics = ArrheniusBM(A=(1.51797e+28,'m^3/(mol*s)'), n=-6.20187, w0=(299500,'J/mol'), E0=(102831,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.46064460116188666, var=13.397136236333651, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0 + Total Standard Deviation in ln(k): 8.495149597028348"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0 +Total Standard Deviation in ln(k): 8.495149597028348""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0 +Total Standard Deviation in ln(k): 8.495149597028348 +""", +) + +entry( + index = 79, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(0.0308162,'m^3/(mol*s)'), n=2.73613, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9493663578396799, var=0.920324346967258, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 4.3085558694637704"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 4.3085558694637704""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 4.3085558694637704 +""", +) + +entry( + index = 80, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl", + kinetics = ArrheniusBM(A=(1.69768e-06,'m^3/(mol*s)'), n=3.14895, w0=(377500,'J/mol'), E0=(60805,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 81, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(0.0468168,'m^3/(mol*s)'), n=2.26588, w0=(377500,'J/mol'), E0=(78529.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02660991472730535, var=3.5650555281316265, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl',), comment="""BM rule fitted to 4 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl + Total Standard Deviation in ln(k): 3.852070476570137"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 3.852070476570137""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 3.852070476570137 +""", +) + +entry( + index = 82, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C", + kinetics = ArrheniusBM(A=(3.79956e-23,'m^3/(mol*s)'), n=8.56468, w0=(377500,'J/mol'), E0=(21647.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.028777355226612043, var=1.245488616695992, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C',), comment="""BM rule fitted to 4 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C + Total Standard Deviation in ln(k): 2.3096185544345365"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C +Total Standard Deviation in ln(k): 2.3096185544345365""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C +Total Standard Deviation in ln(k): 2.3096185544345365 +""", +) + +entry( + index = 83, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_N-Sp-4C-3C", + kinetics = ArrheniusBM(A=(0.0817363,'m^3/(mol*s)'), n=2.26425, w0=(377500,'J/mol'), E0=(86118.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_N-Sp-4C-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_N-Sp-4C-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_N-Sp-4C-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_N-Sp-4C-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 84, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.0274051,'m^3/(mol*s)'), n=2.81357, w0=(377500,'J/mol'), E0=(61953.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05075374461238742, var=0.59062647589648, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 1.6682055191337992"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.6682055191337992""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.6682055191337992 +""", +) + +entry( + index = 85, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O", + kinetics = ArrheniusBM(A=(1.45326e-13,'m^3/(mol*s)'), n=6.13051, w0=(377500,'J/mol'), E0=(19577.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.15886620400003676, var=7.553162969446625, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O + Total Standard Deviation in ln(k): 5.908778405987587"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O +Total Standard Deviation in ln(k): 5.908778405987587""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O +Total Standard Deviation in ln(k): 5.908778405987587 +""", +) + +entry( + index = 86, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O", + kinetics = ArrheniusBM(A=(2.64977e-08,'m^3/(mol*s)'), n=4.54941, w0=(377500,'J/mol'), E0=(49235.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.29500740776551937, var=0.7219452906301368, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O + Total Standard Deviation in ln(k): 2.444595188493977"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O +Total Standard Deviation in ln(k): 2.444595188493977""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O +Total Standard Deviation in ln(k): 2.444595188493977 +""", +) + +entry( + index = 87, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C", + kinetics = ArrheniusBM(A=(22.5282,'m^3/(mol*s)'), n=1.94121, w0=(377500,'J/mol'), E0=(71325.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00062508731480322, var=0.03658460137297469, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C + Total Standard Deviation in ln(k): 0.3850182852178551"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C +Total Standard Deviation in ln(k): 0.3850182852178551""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C +Total Standard Deviation in ln(k): 0.3850182852178551 +""", +) + +entry( + index = 88, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C", + kinetics = ArrheniusBM(A=(21.1963,'m^3/(mol*s)'), n=1.98009, w0=(377500,'J/mol'), E0=(79874.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 89, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl_5R!H->C", + kinetics = ArrheniusBM(A=(23.5467,'m^3/(mol*s)'), n=1.8421, w0=(377500,'J/mol'), E0=(70516.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 90, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl_N-5R!H->C", + kinetics = ArrheniusBM(A=(36.3215,'m^3/(mol*s)'), n=1.83646, w0=(377500,'J/mol'), E0=(51038.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->Cl_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 91, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4CO->C", + kinetics = ArrheniusBM(A=(34.0466,'m^3/(mol*s)'), n=1.832, w0=(377500,'J/mol'), E0=(40068.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4CO->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 92, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4CO->C", + kinetics = ArrheniusBM(A=(82.3604,'m^3/(mol*s)'), n=1.89796, w0=(377500,'J/mol'), E0=(54231.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4CO->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 93, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C", + kinetics = ArrheniusBM(A=(1.45386e+18,'m^3/(mol*s)'), n=-3.28285, w0=(313250,'J/mol'), E0=(100099,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3260301248074145, var=7.777987883218455, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C',), comment="""BM rule fitted to 26 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C + Total Standard Deviation in ln(k): 6.410185693076269"""), + rank = 11, + shortDesc = """BM rule fitted to 26 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C +Total Standard Deviation in ln(k): 6.410185693076269""", + longDesc = +""" +BM rule fitted to 26 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C +Total Standard Deviation in ln(k): 6.410185693076269 +""", +) + +entry( + index = 94, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C", + kinetics = ArrheniusBM(A=(3.06696e+13,'m^3/(mol*s)'), n=-1.80674, w0=(313250,'J/mol'), E0=(86989.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.24881155289575135, var=7.799864758668893, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C + Total Standard Deviation in ln(k): 6.224026485475163"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C +Total Standard Deviation in ln(k): 6.224026485475163""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C +Total Standard Deviation in ln(k): 6.224026485475163 +""", +) + +entry( + index = 95, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(1.13946e+21,'m^3/(mol*s)'), n=-4.04791, w0=(327000,'J/mol'), E0=(106860,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.37489169118768667, var=10.618664007825155, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C + Total Standard Deviation in ln(k): 7.4746271055215985"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C +Total Standard Deviation in ln(k): 7.4746271055215985""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C +Total Standard Deviation in ln(k): 7.4746271055215985 +""", +) + +entry( + index = 96, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_N-Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(0.171123,'m^3/(mol*s)'), n=2.55484, w0=(327000,'J/mol'), E0=(52803.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_N-Sp-4R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_N-Sp-4R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 97, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(157.231,'m^3/(mol*s)'), n=1.7152, w0=(299500,'J/mol'), E0=(57523.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 98, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_3O-u1", + kinetics = ArrheniusBM(A=(0.977703,'m^3/(mol*s)'), n=2.24188, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 99, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_N-3O-u1", + kinetics = ArrheniusBM(A=(6.02711e+12,'m^3/(mol*s)'), n=-1.6274, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1436236221143194, var=4.026662798346816, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_N-3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_N-3O-u1 + Total Standard Deviation in ln(k): 9.408799922389525"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_N-3O-u1 +Total Standard Deviation in ln(k): 9.408799922389525""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_N-3O-u1 +Total Standard Deviation in ln(k): 9.408799922389525 +""", +) + +entry( + index = 100, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O", + kinetics = ArrheniusBM(A=(0.00024821,'m^3/(mol*s)'), n=3.22649, w0=(327000,'J/mol'), E0=(70085.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004212251695671604, var=0.40829207818120206, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O + Total Standard Deviation in ln(k): 1.2915638924059043"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O +Total Standard Deviation in ln(k): 1.2915638924059043""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O +Total Standard Deviation in ln(k): 1.2915638924059043 +""", +) + +entry( + index = 101, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O", + kinetics = ArrheniusBM(A=(1.20316e-09,'m^3/(mol*s)'), n=4.50799, w0=(327000,'J/mol'), E0=(63518.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.20275042387002915, var=6.599464473515534, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O',), comment="""BM rule fitted to 13 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O + Total Standard Deviation in ln(k): 5.6594718899384775"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O +Total Standard Deviation in ln(k): 5.6594718899384775""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O +Total Standard Deviation in ln(k): 5.6594718899384775 +""", +) + +entry( + index = 102, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.152133,'m^3/(mol*s)'), n=2.74148, w0=(327000,'J/mol'), E0=(32854.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.1852194704518617, var=3.887251939569645, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R + Total Standard Deviation in ln(k): 6.930497117606022"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 6.930497117606022""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 6.930497117606022 +""", +) + +entry( + index = 103, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C", + kinetics = ArrheniusBM(A=(0.000211072,'m^3/(mol*s)'), n=3.51383, w0=(327000,'J/mol'), E0=(66463.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.434397016262092e-05, var=4.624184474197434, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C + Total Standard Deviation in ln(k): 4.311001716272808"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 4.311001716272808""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 4.311001716272808 +""", +) + +entry( + index = 104, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C", + kinetics = ArrheniusBM(A=(0.000854975,'m^3/(mol*s)'), n=3.28947, w0=(327000,'J/mol'), E0=(42838.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 105, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-1O-R", + kinetics = ArrheniusBM(A=(0.00549393,'m^3/(mol*s)'), n=2.84052, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-1O-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-1O-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-1O-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-1O-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 106, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(656261,'m^3/(mol*s)'), n=0.0702041, w0=(299500,'J/mol'), E0=(68025.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.17788204649216852, var=2.5519365198240815, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 3.64946034824079"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 3.64946034824079""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 3.64946034824079 +""", +) + +entry( + index = 107, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.7748e+08,'m^3/(mol*s)'), n=-0.567796, w0=(299500,'J/mol'), E0=(64072.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02409934325959359, var=4.714725724870595, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 4.413516421751511"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 4.413516421751511""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 4.413516421751511 +""", +) + +entry( + index = 108, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_4R!H->C", + kinetics = ArrheniusBM(A=(0.000109307,'m^3/(mol*s)'), n=3.0545, w0=(299500,'J/mol'), E0=(26145.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 109, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(1.57337e-06,'m^3/(mol*s)'), n=3.83129, w0=(299500,'J/mol'), E0=(24049.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 110, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.25359e+10,'m^3/(mol*s)'), n=-1.28264, w0=(299500,'J/mol'), E0=(86517.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2002502089021511, var=8.940981631799128, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R + Total Standard Deviation in ln(k): 6.497594660745798"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R +Total Standard Deviation in ln(k): 6.497594660745798""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R +Total Standard Deviation in ln(k): 6.497594660745798 +""", +) + +entry( + index = 111, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(0.000153612,'m^3/(mol*s)'), n=3.32595, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06393013539151016, var=3.8677789223461145, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 4.103274716453381"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 4.103274716453381""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 4.103274716453381 +""", +) + +entry( + index = 112, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C", + kinetics = ArrheniusBM(A=(14.9375,'m^3/(mol*s)'), n=1.73494, w0=(272000,'J/mol'), E0=(36835.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.21026825362471163, var=0.4178948848535683, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C + Total Standard Deviation in ln(k): 1.8242689719039558"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C +Total Standard Deviation in ln(k): 1.8242689719039558""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C +Total Standard Deviation in ln(k): 1.8242689719039558 +""", +) + +entry( + index = 113, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(0.00123036,'m^3/(mol*s)'), n=2.89569, w0=(272000,'J/mol'), E0=(19743.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 114, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(0.0898359,'m^3/(mol*s)'), n=2.42885, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 115, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_4R!H->C", + kinetics = ArrheniusBM(A=(0.0703235,'m^3/(mol*s)'), n=2.34313, w0=(272000,'J/mol'), E0=(27346.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 116, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(0.0597365,'m^3/(mol*s)'), n=2.3895, w0=(272000,'J/mol'), E0=(29395.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_1O-u0_Ext-1O-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 117, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_4R!H->Cl", + kinetics = ArrheniusBM(A=(0.0728097,'m^3/(mol*s)'), n=2.4863, w0=(299500,'J/mol'), E0=(44286.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_4R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 118, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(1.00602e+11,'m^3/(mol*s)'), n=-1.20083, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.3362374338043312, var=9.880229420684959, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_N-4R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_N-4R!H->Cl + Total Standard Deviation in ln(k): 12.171393436569069"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_N-4R!H->Cl +Total Standard Deviation in ln(k): 12.171393436569069""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_N-4R!H->Cl +Total Standard Deviation in ln(k): 12.171393436569069 +""", +) + +entry( + index = 119, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H", + kinetics = ArrheniusBM(A=(220.761,'m^3/(mol*s)'), n=1.59458, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 120, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H", + kinetics = ArrheniusBM(A=(234.788,'m^3/(mol*s)'), n=1.5918, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 121, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(1.47941e-05,'m^3/(mol*s)'), n=3.18409, w0=(377500,'J/mol'), E0=(73363.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.008751019579953811, var=0.016210212646957767, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 0.2772290199968415"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 0.2772290199968415""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 0.2772290199968415 +""", +) + +entry( + index = 122, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.00206404,'m^3/(mol*s)'), n=2.78833, w0=(377500,'J/mol'), E0=(72596.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0002119164358598332, var=3.403029882863948, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 3.698727995796727"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 3.698727995796727""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 3.698727995796727 +""", +) + +entry( + index = 123, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.78958e-24,'m^3/(mol*s)'), n=8.97966, w0=(377500,'J/mol'), E0=(20773,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.023970174077602345, var=4.918715771692648, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-3C-R + Total Standard Deviation in ln(k): 4.506363696882636"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-3C-R +Total Standard Deviation in ln(k): 4.506363696882636""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-3C-R +Total Standard Deviation in ln(k): 4.506363696882636 +""", +) + +entry( + index = 124, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.00460907,'m^3/(mol*s)'), n=2.46786, w0=(377500,'J/mol'), E0=(66556.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 125, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C", + kinetics = ArrheniusBM(A=(0.283009,'m^3/(mol*s)'), n=2.49244, w0=(377500,'J/mol'), E0=(65783.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.013202258029997667, var=0.12026491276161314, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C + Total Standard Deviation in ln(k): 0.7283982297639695"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C +Total Standard Deviation in ln(k): 0.7283982297639695""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C +Total Standard Deviation in ln(k): 0.7283982297639695 +""", +) + +entry( + index = 126, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(185.874,'m^3/(mol*s)'), n=1.75948, w0=(377500,'J/mol'), E0=(71729.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 127, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O_5R!H->C", + kinetics = ArrheniusBM(A=(43.7292,'m^3/(mol*s)'), n=1.85998, w0=(377500,'J/mol'), E0=(56644.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 128, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O_N-5R!H->C", + kinetics = ArrheniusBM(A=(52.0355,'m^3/(mol*s)'), n=1.85451, w0=(377500,'J/mol'), E0=(76275.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_4R!H->O_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 129, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_4CCl->Cl", + kinetics = ArrheniusBM(A=(17.8736,'m^3/(mol*s)'), n=1.94617, w0=(377500,'J/mol'), E0=(76893.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_4CCl->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_4CCl->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_4CCl->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_4CCl->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 130, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_N-4CCl->Cl", + kinetics = ArrheniusBM(A=(1.07073e-06,'m^3/(mol*s)'), n=4.09244, w0=(377500,'J/mol'), E0=(52129.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.021218192964305292, var=1.3330683711387485, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_N-4CCl->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_N-4CCl->Cl + Total Standard Deviation in ln(k): 2.3679506971142366"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_N-4CCl->Cl +Total Standard Deviation in ln(k): 2.3679506971142366""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_N-4CCl->Cl +Total Standard Deviation in ln(k): 2.3679506971142366 +""", +) + +entry( + index = 131, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(16.8467,'m^3/(mol*s)'), n=2.0298, w0=(377500,'J/mol'), E0=(73670,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 132, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C", + kinetics = ArrheniusBM(A=(1.60825e-05,'m^3/(mol*s)'), n=3.40139, w0=(327000,'J/mol'), E0=(65288.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.023746782292244077, var=2.5193273706961716, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C',), comment="""BM rule fitted to 13 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C + Total Standard Deviation in ln(k): 3.24165880960854"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C +Total Standard Deviation in ln(k): 3.24165880960854""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C +Total Standard Deviation in ln(k): 3.24165880960854 +""", +) + +entry( + index = 133, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C", + kinetics = ArrheniusBM(A=(1.06485e+15,'m^3/(mol*s)'), n=-2.26114, w0=(299500,'J/mol'), E0=(80237.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2547348881247274, var=3.0443353891954215, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C',), comment="""BM rule fitted to 13 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C + Total Standard Deviation in ln(k): 4.13790396689933"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C +Total Standard Deviation in ln(k): 4.13790396689933""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C +Total Standard Deviation in ln(k): 4.13790396689933 +""", +) + +entry( + index = 134, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C", + kinetics = ArrheniusBM(A=(0.000529766,'m^3/(mol*s)'), n=3.10699, w0=(327000,'J/mol'), E0=(68601.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0013104969238321715, var=0.8017589451212953, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C + Total Standard Deviation in ln(k): 1.7983524038196275"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C +Total Standard Deviation in ln(k): 1.7983524038196275""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C +Total Standard Deviation in ln(k): 1.7983524038196275 +""", +) + +entry( + index = 135, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C", + kinetics = ArrheniusBM(A=(0.000301781,'m^3/(mol*s)'), n=3.23474, w0=(299500,'J/mol'), E0=(28353.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06712907188497877, var=0.21618119390996673, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C + Total Standard Deviation in ln(k): 1.100773386283186"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C +Total Standard Deviation in ln(k): 1.100773386283186""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C +Total Standard Deviation in ln(k): 1.100773386283186 +""", +) + +entry( + index = 136, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O", + kinetics = ArrheniusBM(A=(1.39543e+19,'m^3/(mol*s)'), n=-3.47206, w0=(327000,'J/mol'), E0=(91807.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.5352246413685504, var=11.15051032067538, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O + Total Standard Deviation in ln(k): 8.03907305143576"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O +Total Standard Deviation in ln(k): 8.03907305143576""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O +Total Standard Deviation in ln(k): 8.03907305143576 +""", +) + +entry( + index = 137, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_N-4R!H->O", + kinetics = ArrheniusBM(A=(86.872,'m^3/(mol*s)'), n=1.58191, w0=(327000,'J/mol'), E0=(83090.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.019437028169395205, var=22.281750390558173, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_N-4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_N-4R!H->O + Total Standard Deviation in ln(k): 9.511897801800835"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_N-4R!H->O +Total Standard Deviation in ln(k): 9.511897801800835""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_N-4R!H->O +Total Standard Deviation in ln(k): 9.511897801800835 +""", +) + +entry( + index = 138, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_N-3O-u1_Ext-1C-R", + kinetics = ArrheniusBM(A=(52.7701,'m^3/(mol*s)'), n=1.64048, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_N-3O-u1_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_N-3O-u1_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_N-3O-u1_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_N-3CO->C_N-3O-u1_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 139, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.000146255,'m^3/(mol*s)'), n=3.28146, w0=(327000,'J/mol'), E0=(68864.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3972069040578369e-06, var=1.42217436415227, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O_Ext-3C-R + Total Standard Deviation in ln(k): 2.390749370307093"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O_Ext-3C-R +Total Standard Deviation in ln(k): 2.390749370307093""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O_Ext-3C-R +Total Standard Deviation in ln(k): 2.390749370307093 +""", +) + +entry( + index = 140, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R", + kinetics = ArrheniusBM(A=(8.1618e-11,'m^3/(mol*s)'), n=4.78808, w0=(327000,'J/mol'), E0=(59610.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.16523340111328927, var=9.418354335126809, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R + Total Standard Deviation in ln(k): 6.56755842936232"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R +Total Standard Deviation in ln(k): 6.56755842936232""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R +Total Standard Deviation in ln(k): 6.56755842936232 +""", +) + +entry( + index = 141, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C", + kinetics = ArrheniusBM(A=(0.000260574,'m^3/(mol*s)'), n=3.15048, w0=(327000,'J/mol'), E0=(77234.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004865731787735809, var=0.8929501064141481, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C + Total Standard Deviation in ln(k): 1.9066206631198352"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C +Total Standard Deviation in ln(k): 1.9066206631198352""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C +Total Standard Deviation in ln(k): 1.9066206631198352 +""", +) + +entry( + index = 142, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_N-4CCl->C", + kinetics = ArrheniusBM(A=(1.55621e-05,'m^3/(mol*s)'), n=3.2096, w0=(327000,'J/mol'), E0=(75826.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_N-4CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_N-4CCl->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_N-4CCl->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_N-4CCl->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 143, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(1.41803e-05,'m^3/(mol*s)'), n=3.69234, w0=(327000,'J/mol'), E0=(23552.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 144, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(1.44905e-09,'m^3/(mol*s)'), n=5.34441, w0=(327000,'J/mol'), E0=(22954.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 145, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(1.22681e-05,'m^3/(mol*s)'), n=3.91521, w0=(327000,'J/mol'), E0=(59342.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 146, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(5.21196e-06,'m^3/(mol*s)'), n=3.85925, w0=(327000,'J/mol'), E0=(61730.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3CO-u1_3CO->C_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 147, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.18121e+07,'m^3/(mol*s)'), n=-0.491976, w0=(299500,'J/mol'), E0=(68244.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.21629641272552838, var=3.795855785388044, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R + Total Standard Deviation in ln(k): 4.449274874673261"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 4.449274874673261""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R +Total Standard Deviation in ln(k): 4.449274874673261 +""", +) + +entry( + index = 148, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C", + kinetics = ArrheniusBM(A=(7.47383e-08,'m^3/(mol*s)'), n=4.03904, w0=(299500,'J/mol'), E0=(21110.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 149, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(6.87704e-06,'m^3/(mol*s)'), n=3.32501, w0=(299500,'J/mol'), E0=(35544.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.14776672778724748, var=0.14057391106349015, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C + Total Standard Deviation in ln(k): 1.1229122673018517"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C +Total Standard Deviation in ln(k): 1.1229122673018517""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C +Total Standard Deviation in ln(k): 1.1229122673018517 +""", +) + +entry( + index = 150, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(63141.7,'m^3/(mol*s)'), n=0.182176, w0=(299500,'J/mol'), E0=(74503.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09660683834384302, var=13.539871730439112, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 7.619467145931699"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 7.619467145931699""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 7.619467145931699 +""", +) + +entry( + index = 151, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(0.205248,'m^3/(mol*s)'), n=2.23631, w0=(299500,'J/mol'), E0=(68118.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0012217836043421073, var=13.990314241188614, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 7.5015064133577525"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 7.5015064133577525""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 7.5015064133577525 +""", +) + +entry( + index = 152, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_Sp-5R!H=4R!H", + kinetics = ArrheniusBM(A=(0.0853731,'m^3/(mol*s)'), n=2.28596, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_Sp-5R!H=4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_Sp-5R!H=4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 153, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H", + kinetics = ArrheniusBM(A=(0.0214236,'m^3/(mol*s)'), n=2.72353, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.7890304190584024, var=1.5320421056338418, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H + Total Standard Deviation in ln(k): 4.463863134150054"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 4.463863134150054""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 4.463863134150054 +""", +) + +entry( + index = 154, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C_1O-u0", + kinetics = ArrheniusBM(A=(0.000417933,'m^3/(mol*s)'), n=2.98801, w0=(272000,'J/mol'), E0=(21054.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C_1O-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C_1O-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C_1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C_1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 155, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C_N-1O-u0", + kinetics = ArrheniusBM(A=(25.2691,'m^3/(mol*s)'), n=1.65303, w0=(272000,'J/mol'), E0=(35437.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C_N-1O-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C_N-1O-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C_N-1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_4R!H->C_N-1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 156, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_N-4R!H->Cl_Ext-3CO-R", + kinetics = ArrheniusBM(A=(3626.97,'m^3/(mol*s)'), n=0.934699, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_N-4R!H->Cl_Ext-3CO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_N-4R!H->Cl_Ext-3CO-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_N-4R!H->Cl_Ext-3CO-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-3CO-u1_Ext-3CO-R_N-1O-u0_N-4R!H->Cl_Ext-3CO-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 157, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.24197e-07,'m^3/(mol*s)'), n=3.47473, w0=(377500,'J/mol'), E0=(54197.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 158, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.0131926,'m^3/(mol*s)'), n=2.28677, w0=(377500,'J/mol'), E0=(62877.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 159, + label = "Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-3C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(2.12356e-06,'m^3/(mol*s)'), n=3.29547, w0=(377500,'J/mol'), E0=(61316.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-3C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-3C-R_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-3C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_3R-u1_3R->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->O_Sp-4C-3C_Ext-3C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 160, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C_5R!H->C", + kinetics = ArrheniusBM(A=(58.4325,'m^3/(mol*s)'), n=1.86734, w0=(377500,'J/mol'), E0=(74737.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 161, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C_N-5R!H->C", + kinetics = ArrheniusBM(A=(93.458,'m^3/(mol*s)'), n=1.82649, w0=(377500,'J/mol'), E0=(79017.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_Ext-1C-R_4R!H->C_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 162, + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_N-4CCl->Cl_Ext-4C-R", + kinetics = ArrheniusBM(A=(30.3495,'m^3/(mol*s)'), n=1.95189, w0=(377500,'J/mol'), E0=(78264.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_N-4CCl->Cl_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_N-4CCl->Cl_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_N-4CCl->Cl_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->O_N-4CCl->Cl_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 163, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C", + kinetics = ArrheniusBM(A=(4.90787e-05,'m^3/(mol*s)'), n=3.45028, w0=(327000,'J/mol'), E0=(64925.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.013000964180484608, var=0.03338634463104129, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C + Total Standard Deviation in ln(k): 0.3989695403569997"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C +Total Standard Deviation in ln(k): 0.3989695403569997""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C +Total Standard Deviation in ln(k): 0.3989695403569997 +""", +) + +entry( + index = 164, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C", + kinetics = ArrheniusBM(A=(6.93262e-08,'m^3/(mol*s)'), n=4.04302, w0=(327000,'J/mol'), E0=(60839,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06143255375704523, var=2.3302287388512735, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C + Total Standard Deviation in ln(k): 3.2145986394895028"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C +Total Standard Deviation in ln(k): 3.2145986394895028""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C +Total Standard Deviation in ln(k): 3.2145986394895028 +""", +) + +entry( + index = 165, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C", + kinetics = ArrheniusBM(A=(2.17974e+16,'m^3/(mol*s)'), n=-2.65597, w0=(299500,'J/mol'), E0=(80617.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2813784534603238, var=3.3110042297506896, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C',), comment="""BM rule fitted to 11 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C + Total Standard Deviation in ln(k): 4.354830076292993"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C +Total Standard Deviation in ln(k): 4.354830076292993""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C +Total Standard Deviation in ln(k): 4.354830076292993 +""", +) + +entry( + index = 166, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_N-Sp-4C-1C", + kinetics = ArrheniusBM(A=(58.5516,'m^3/(mol*s)'), n=1.69399, w0=(299500,'J/mol'), E0=(64762.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.006906506488055739, var=0.18040941691918894, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_N-Sp-4C-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_N-Sp-4C-1C + Total Standard Deviation in ln(k): 0.8688568322115681"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_N-Sp-4C-1C +Total Standard Deviation in ln(k): 0.8688568322115681""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_N-Sp-4C-1C +Total Standard Deviation in ln(k): 0.8688568322115681 +""", +) + +entry( + index = 167, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.000180355,'m^3/(mol*s)'), n=3.19614, w0=(327000,'J/mol'), E0=(63605.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-8.435841376237718e-05, var=4.753282606147941, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_Ext-1C-R + Total Standard Deviation in ln(k): 4.3709402294317625"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_Ext-1C-R +Total Standard Deviation in ln(k): 4.3709402294317625""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_Ext-1C-R +Total Standard Deviation in ln(k): 4.3709402294317625 +""", +) + +entry( + index = 168, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_4ClO->O", + kinetics = ArrheniusBM(A=(0.00435666,'m^3/(mol*s)'), n=2.88851, w0=(327000,'J/mol'), E0=(73122.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_4ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_4ClO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_4ClO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_4ClO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 169, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_N-4ClO->O", + kinetics = ArrheniusBM(A=(0.00481462,'m^3/(mol*s)'), n=2.90966, w0=(327000,'J/mol'), E0=(78384.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_N-4ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_N-4ClO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_N-4ClO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_N-4ClO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 170, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(7.53899e-06,'m^3/(mol*s)'), n=3.73484, w0=(299500,'J/mol'), E0=(25574.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.14947112916480124, var=0.5923858788672064, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 1.9185321947968064"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.9185321947968064""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.9185321947968064 +""", +) + +entry( + index = 171, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R", + kinetics = ArrheniusBM(A=(3541.93,'m^3/(mol*s)'), n=1.13226, w0=(327000,'J/mol'), E0=(42355.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4922815922106995, var=0.0675906456998819, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R + Total Standard Deviation in ln(k): 1.758083478257886"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 1.758083478257886""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 1.758083478257886 +""", +) + +entry( + index = 172, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.011895,'m^3/(mol*s)'), n=2.70774, w0=(327000,'J/mol'), E0=(88319.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 173, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.19448e-05,'m^3/(mol*s)'), n=3.35979, w0=(327000,'J/mol'), E0=(61032.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_4R!H->O_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 174, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(2.14885e-10,'m^3/(mol*s)'), n=4.53717, w0=(327000,'J/mol'), E0=(61369.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.023909381712312647, var=4.119613499066051, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C + Total Standard Deviation in ln(k): 4.129050736204372"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C +Total Standard Deviation in ln(k): 4.129050736204372""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C +Total Standard Deviation in ln(k): 4.129050736204372 +""", +) + +entry( + index = 175, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(1.73666e-32,'m^3/(mol*s)'), n=11.6472, w0=(327000,'J/mol'), E0=(4450.14,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.017464998513887633, var=21.402209566809915, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C + Total Standard Deviation in ln(k): 9.318292000267084"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 9.318292000267084""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 9.318292000267084 +""", +) + +entry( + index = 176, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.000264463,'m^3/(mol*s)'), n=3.15013, w0=(327000,'J/mol'), E0=(76570.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.036116064440243e-06, var=2.9704956582455386, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C_Ext-4C-R + Total Standard Deviation in ln(k): 3.455196292522036"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C_Ext-4C-R +Total Standard Deviation in ln(k): 3.455196292522036""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C_Ext-4C-R +Total Standard Deviation in ln(k): 3.455196292522036 +""", +) + +entry( + index = 177, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.02032e-06,'m^3/(mol*s)'), n=3.25872, w0=(299500,'J/mol'), E0=(38107.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0017978332384043748, var=4.329654512535134, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 4.1759342089846685"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 4.1759342089846685""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 4.1759342089846685 +""", +) + +entry( + index = 178, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(6.25964e-08,'m^3/(mol*s)'), n=4.02374, w0=(299500,'J/mol'), E0=(23063.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 179, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C_4ClO->O", + kinetics = ArrheniusBM(A=(6.20565e-06,'m^3/(mol*s)'), n=3.17637, w0=(299500,'J/mol'), E0=(23479.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C_4ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C_4ClO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C_4ClO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C_4ClO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 180, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C_N-4ClO->O", + kinetics = ArrheniusBM(A=(1.40268e-05,'m^3/(mol*s)'), n=3.33679, w0=(299500,'J/mol'), E0=(41196.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C_N-4ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C_N-4ClO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C_N-4ClO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C_N-4ClO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 181, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C", + kinetics = ArrheniusBM(A=(0.384772,'m^3/(mol*s)'), n=1.64465, w0=(299500,'J/mol'), E0=(68154.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02391923251975329, var=9.405515034642969, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C + Total Standard Deviation in ln(k): 6.208302733574154"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C +Total Standard Deviation in ln(k): 6.208302733574154""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C +Total Standard Deviation in ln(k): 6.208302733574154 +""", +) + +entry( + index = 182, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(4.61982,'m^3/(mol*s)'), n=1.59815, w0=(299500,'J/mol'), E0=(48938,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 183, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(0.000430651,'m^3/(mol*s)'), n=2.78666, w0=(299500,'J/mol'), E0=(58984,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 184, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_1O-u0", + kinetics = ArrheniusBM(A=(8.86035e-05,'m^3/(mol*s)'), n=3.31017, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_1O-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_1O-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 185, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-1O-u0", + kinetics = ArrheniusBM(A=(6.08473,'m^3/(mol*s)'), n=1.89139, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-1O-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-1O-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_N-3CO->C_Ext-3O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 186, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.0141769,'m^3/(mol*s)'), n=2.76355, w0=(327000,'J/mol'), E0=(72170.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 187, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00717719,'m^3/(mol*s)'), n=2.80408, w0=(327000,'J/mol'), E0=(70434.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_Sp-4C=1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 188, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.41162e-07,'m^3/(mol*s)'), n=3.77879, w0=(327000,'J/mol'), E0=(59363.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.052764355405467825, var=2.735633848082593, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R + Total Standard Deviation in ln(k): 3.4483557887118437"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R +Total Standard Deviation in ln(k): 3.4483557887118437""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R +Total Standard Deviation in ln(k): 3.4483557887118437 +""", +) + +entry( + index = 189, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.000540685,'m^3/(mol*s)'), n=3.17235, w0=(327000,'J/mol'), E0=(74063.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3393611685421646e-06, var=0.44730157612620847, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-4C-R + Total Standard Deviation in ln(k): 1.3407823789970164"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-4C-R +Total Standard Deviation in ln(k): 1.3407823789970164""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-4C-R +Total Standard Deviation in ln(k): 1.3407823789970164 +""", +) + +entry( + index = 190, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.30531e+17,'m^3/(mol*s)'), n=-2.95925, w0=(299500,'J/mol'), E0=(82637.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2600713415997352, var=6.313083847640051, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 5.690513052015321"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 5.690513052015321""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 5.690513052015321 +""", +) + +entry( + index = 191, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1", + kinetics = ArrheniusBM(A=(109.001,'m^3/(mol*s)'), n=1.60095, w0=(299500,'J/mol'), E0=(38565.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06269940954337926, var=1.4403697668649784, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1 + Total Standard Deviation in ln(k): 2.5635271465156366"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1 +Total Standard Deviation in ln(k): 2.5635271465156366""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1 +Total Standard Deviation in ln(k): 2.5635271465156366 +""", +) + +entry( + index = 192, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_N-3O-u1", + kinetics = ArrheniusBM(A=(1.17816e+08,'m^3/(mol*s)'), n=-0.0692414, w0=(299500,'J/mol'), E0=(67611.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04773849353497379, var=6.57109927584427, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_N-3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_N-3O-u1 + Total Standard Deviation in ln(k): 5.258915032278341"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_N-3O-u1 +Total Standard Deviation in ln(k): 5.258915032278341""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_N-3O-u1 +Total Standard Deviation in ln(k): 5.258915032278341 +""", +) + +entry( + index = 193, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_N-Sp-4C-1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(71.082,'m^3/(mol*s)'), n=1.78047, w0=(299500,'J/mol'), E0=(70716,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_N-Sp-4C-1C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_N-Sp-4C-1C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_N-Sp-4C-1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_N-Sp-4C-1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 194, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.0117959,'m^3/(mol*s)'), n=2.7472, w0=(327000,'J/mol'), E0=(66187.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_3CO->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 195, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O", + kinetics = ArrheniusBM(A=(4.6039e-06,'m^3/(mol*s)'), n=3.72431, w0=(299500,'J/mol'), E0=(8896.16,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04881028998692721, var=1.9120057645917468, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O + Total Standard Deviation in ln(k): 2.894692293593372"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O +Total Standard Deviation in ln(k): 2.894692293593372""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O +Total Standard Deviation in ln(k): 2.894692293593372 +""", +) + +entry( + index = 196, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_N-4ClO->O", + kinetics = ArrheniusBM(A=(1.58515,'m^3/(mol*s)'), n=2.35936, w0=(299500,'J/mol'), E0=(50053.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_N-4ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_N-4ClO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_N-4ClO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_N-4ClO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 197, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C", + kinetics = ArrheniusBM(A=(0.0111464,'m^3/(mol*s)'), n=2.7136, w0=(327000,'J/mol'), E0=(23557.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 198, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.0343304,'m^3/(mol*s)'), n=2.71102, w0=(327000,'J/mol'), E0=(39616.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_N-1C-u0_3CO->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 199, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(7.49201e-05,'m^3/(mol*s)'), n=2.60384, w0=(327000,'J/mol'), E0=(70755.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00010750672861105423, var=0.12129732964652548, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R + Total Standard Deviation in ln(k): 0.6984745625123947"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 0.6984745625123947""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 0.6984745625123947 +""", +) + +entry( + index = 200, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_4CCl->Cl", + kinetics = ArrheniusBM(A=(0.000111183,'m^3/(mol*s)'), n=3.16652, w0=(327000,'J/mol'), E0=(75191.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=7.183951665994539e-05, var=0.016449742049074328, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_4CCl->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_4CCl->Cl + Total Standard Deviation in ln(k): 0.257300901543114"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_4CCl->Cl +Total Standard Deviation in ln(k): 0.257300901543114""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_4CCl->Cl +Total Standard Deviation in ln(k): 0.257300901543114 +""", +) + +entry( + index = 201, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl", + kinetics = ArrheniusBM(A=(5.62698e-06,'m^3/(mol*s)'), n=3.21493, w0=(327000,'J/mol'), E0=(70401.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.005705107791341785, var=4.244091596417956, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl + Total Standard Deviation in ln(k): 4.144327898216506"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl +Total Standard Deviation in ln(k): 4.144327898216506""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl +Total Standard Deviation in ln(k): 4.144327898216506 +""", +) + +entry( + index = 202, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C_4CCl->C", + kinetics = ArrheniusBM(A=(0.000183421,'m^3/(mol*s)'), n=3.08609, w0=(327000,'J/mol'), E0=(67923.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C_4CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C_4CCl->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C_4CCl->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C_4CCl->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 203, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C_N-4CCl->C", + kinetics = ArrheniusBM(A=(4.78552e-08,'m^3/(mol*s)'), n=4.56733, w0=(327000,'J/mol'), E0=(57012.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C_N-4CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C_N-4CCl->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C_N-4CCl->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_N-Sp-5R!H-3C_N-4CCl->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 204, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C_Ext-4C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(5.76571e-05,'m^3/(mol*s)'), n=3.24279, w0=(327000,'J/mol'), E0=(74347.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C_Ext-4C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C_Ext-4C-R_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_4CCl->C_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 205, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(4.36525e-10,'m^3/(mol*s)'), n=4.21502, w0=(299500,'J/mol'), E0=(25416.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_1O-u0_Ext-3C-R_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 206, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_Ext-4C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.000685288,'m^3/(mol*s)'), n=2.02041, w0=(299500,'J/mol'), E0=(56243.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_Ext-4C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_Ext-4C-R_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 207, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_5R!H->C", + kinetics = ArrheniusBM(A=(0.00106635,'m^3/(mol*s)'), n=2.59522, w0=(299500,'J/mol'), E0=(60401.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 208, + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.000753617,'m^3/(mol*s)'), n=2.43038, w0=(299500,'J/mol'), E0=(55678.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_3CO-u1_3CO->C_N-1O-u0_Ext-3C-R_Ext-3C-R_Ext-3C-R_4R!H->C_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 209, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.44612e-07,'m^3/(mol*s)'), n=3.7257, w0=(327000,'J/mol'), E0=(57472.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0532074470433294, var=3.1661268761279766, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C + Total Standard Deviation in ln(k): 3.700835201646697"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 3.700835201646697""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 3.700835201646697 +""", +) + +entry( + index = 210, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(3.26007e-09,'m^3/(mol*s)'), n=4.48991, w0=(327000,'J/mol'), E0=(57424.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05218656740273962, var=3.350691244395083, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C + Total Standard Deviation in ln(k): 3.8007682285925393"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C +Total Standard Deviation in ln(k): 3.8007682285925393""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C +Total Standard Deviation in ln(k): 3.8007682285925393 +""", +) + +entry( + index = 211, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-4C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.00283994,'m^3/(mol*s)'), n=2.94646, w0=(327000,'J/mol'), E0=(76799.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-4C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-4C-R_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 212, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(4.89453e+09,'m^3/(mol*s)'), n=-0.85018, w0=(299500,'J/mol'), E0=(68542.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16834240070023365, var=2.6891432174839043, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 3.710457185757045"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 3.710457185757045""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 3.710457185757045 +""", +) + +entry( + index = 213, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_3O-u1", + kinetics = ArrheniusBM(A=(1.57952,'m^3/(mol*s)'), n=2.43229, w0=(299500,'J/mol'), E0=(29816.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 214, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_N-3O-u1", + kinetics = ArrheniusBM(A=(63.0113,'m^3/(mol*s)'), n=1.7261, w0=(299500,'J/mol'), E0=(64775.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_N-3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 215, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1_Ext-4C-R", + kinetics = ArrheniusBM(A=(3165.55,'m^3/(mol*s)'), n=1.12762, w0=(299500,'J/mol'), E0=(42583,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.008374178295341254, var=3.5739804111790336, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1_Ext-4C-R + Total Standard Deviation in ln(k): 3.8109870961232257"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1_Ext-4C-R +Total Standard Deviation in ln(k): 3.8109870961232257""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1_Ext-4C-R +Total Standard Deviation in ln(k): 3.8109870961232257 +""", +) + +entry( + index = 216, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_N-3O-u1_Ext-4C-R", + kinetics = ArrheniusBM(A=(48.9307,'m^3/(mol*s)'), n=1.947, w0=(299500,'J/mol'), E0=(69755.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_N-3O-u1_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_N-3O-u1_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_N-3O-u1_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_N-3O-u1_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 217, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O_3O-u1", + kinetics = ArrheniusBM(A=(0.157359,'m^3/(mol*s)'), n=2.34331, w0=(299500,'J/mol'), E0=(34188.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O_3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 218, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O_N-3O-u1", + kinetics = ArrheniusBM(A=(290.458,'m^3/(mol*s)'), n=1.65322, w0=(299500,'J/mol'), E0=(51387.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O_N-3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_N-4R!H->C_N-3CO->C_Ext-1C-R_Ext-1C-R_4ClO->O_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 219, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R_Ext-4CCl-R", + kinetics = ArrheniusBM(A=(1.55759e-07,'m^3/(mol*s)'), n=3.32068, w0=(327000,'J/mol'), E0=(59143,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R_Ext-4CCl-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R_Ext-4CCl-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R_Ext-4CCl-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R_Ext-4CCl-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 220, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_4CCl->Cl_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.26481e-07,'m^3/(mol*s)'), n=3.88187, w0=(327000,'J/mol'), E0=(67376.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_4CCl->Cl_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_4CCl->Cl_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_4CCl->Cl_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_4CCl->Cl_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 221, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(5.29533e-07,'m^3/(mol*s)'), n=3.59832, w0=(327000,'J/mol'), E0=(71695.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0004062628939296235, var=14.496820689555761, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 7.633987554008899"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 7.633987554008899""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 7.633987554008899 +""", +) + +entry( + index = 222, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R", + kinetics = ArrheniusBM(A=(7.48969e-09,'m^3/(mol*s)'), n=4.13298, w0=(327000,'J/mol'), E0=(56539.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.02774793073627493, var=5.992340363567137, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R + Total Standard Deviation in ln(k): 4.977160990158553"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R +Total Standard Deviation in ln(k): 4.977160990158553""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R +Total Standard Deviation in ln(k): 4.977160990158553 +""", +) + +entry( + index = 223, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.602197,'m^3/(mol*s)'), n=1.79841, w0=(327000,'J/mol'), E0=(72113.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 224, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.0056062,'m^3/(mol*s)'), n=2.84217, w0=(327000,'J/mol'), E0=(76231.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_N-5R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 225, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2.68906e+11,'m^3/(mol*s)'), n=-1.42097, w0=(299500,'J/mol'), E0=(68353.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.5316007770156629, var=7.77830872230957, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 6.9268101819187935"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 6.9268101819187935""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 6.9268101819187935 +""", +) + +entry( + index = 226, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1_Ext-4C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.186883,'m^3/(mol*s)'), n=2.60235, w0=(299500,'J/mol'), E0=(41199.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1_Ext-4C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1_Ext-4C-R_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_3O-u1_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 227, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.85859e-07,'m^3/(mol*s)'), n=3.30296, w0=(327000,'J/mol'), E0=(63102.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3CO-u1_Ext-3CO-R_Sp-4R!H-3CO_3CO->C_N-4R!H->O_Ext-3C-R_Sp-5R!H-3C_N-4CCl->Cl_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 228, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R_Ext-5C-R", + kinetics = ArrheniusBM(A=(0.21039,'m^3/(mol*s)'), n=1.87409, w0=(327000,'J/mol'), E0=(75354.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R_Ext-5C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R_Ext-5C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R_Ext-5C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 229, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.168083,'m^3/(mol*s)'), n=1.8024, w0=(327000,'J/mol'), E0=(72414.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_3CO->C_N-Sp-4C=1C_Ext-1C-R_5R!H->C_Ext-5C-R_Ext-5C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 230, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.57521e+12,'m^3/(mol*s)'), n=-1.76616, w0=(299500,'J/mol'), E0=(72858.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09394774172035059, var=16.293133926427753, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 8.328113493182295"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 8.328113493182295""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 8.328113493182295 +""", +) + +entry( + index = 231, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R_3O-u1", + kinetics = ArrheniusBM(A=(0.211482,'m^3/(mol*s)'), n=2.3853, w0=(299500,'J/mol'), E0=(45837.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R_3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 232, + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-3O-u1", + kinetics = ArrheniusBM(A=(12635,'m^3/(mol*s)'), n=0.772422, w0=(299500,'J/mol'), E0=(69890.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_Ext-1C-R_1C-u0_N-Sp-4R!H#1C_4R!H->C_N-3CO->C_Sp-4C-1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Cl_Abstraction/training/dictionary.txt b/input/kinetics/families/Cl_Abstraction/training/dictionary.txt new file mode 100644 index 0000000000..c4070d0a00 --- /dev/null +++ b/input/kinetics/families/Cl_Abstraction/training/dictionary.txt @@ -0,0 +1,861 @@ +O +multiplicity 3 +1 *3 O u2 p2 c0 + +CH2Cl2O2 +1 *2 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {5,S} {7,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CH2ClO2 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,S} {6,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +ClO +multiplicity 2 +1 *2 Cl u0 p3 c0 {2,S} +2 *3 O u1 p2 c0 {1,S} + +HO +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C3H5Cl3 +1 *2 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {6,S} +3 Cl u0 p3 c0 {6,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C3H5Cl2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 *1 C u1 p0 c0 {3,S} {4,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +ClHO +1 *2 Cl u0 p3 c0 {2,S} +2 *3 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +C2H3ClO +1 *2 Cl u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C2H3O +multiplicity 2 +1 *1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C3H5Cl3-2 +1 *2 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {6,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} + +C3H5Cl2-2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {5,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C3H7Cl +1 *2 Cl u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C3H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CH3 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2Cl2O +1 *2 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,S} {6,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} + +CH2ClO +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +CH3Cl +1 *2 Cl u0 p3 c0 {2,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +H +multiplicity 2 +1 *3 H u1 p0 c0 + +C2H4ClO +multiplicity 2 +1 *2 Cl u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +C2H4O +multiplicity 3 +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u2 p0 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +ClH +1 *2 Cl u0 p3 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} + +C3H3Cl5 +1 *2 Cl u0 p3 c0 {6,S} +2 Cl u0 p3 c0 {6,S} +3 Cl u0 p3 c0 {8,S} +4 Cl u0 p3 c0 {8,S} +5 Cl u0 p3 c0 {8,S} +6 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} + +C3H3Cl4 +multiplicity 2 +1 Cl u0 p3 c0 {6,S} +2 Cl u0 p3 c0 {6,S} +3 Cl u0 p3 c0 {6,S} +4 Cl u0 p3 c0 {7,S} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *1 C u1 p0 c0 {4,S} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CH3ClO +1 *2 Cl u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH3O +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2HClO +1 *2 Cl u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {5,S} +5 H u0 p0 c0 {4,S} + +C2HO +multiplicity 2 +1 *1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +C3H6Cl2 +1 *2 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C3H6Cl +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +Cl2O +1 *2 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 *1 O u0 p2 c0 {1,S} {2,S} + +ClO-2 +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 *1 O u1 p2 c0 {1,S} + +C2H4Cl +multiplicity 2 +1 *2 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H4 +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u2 p0 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C3H3Cl2 +multiplicity 2 +1 *2 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +C3H3Cl +multiplicity 3 +1 Cl u0 p3 c0 {4,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *1 C u2 p0 c0 {1,S} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C3HCl2 +multiplicity 2 +1 *2 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u1 p0 c0 {4,D} {6,S} +6 H u0 p0 c0 {5,S} + +C3HCl +multiplicity 3 +1 Cl u0 p3 c0 {4,S} +2 C u0 p0 c0 {3,D} {4,D} +3 C u1 p0 c0 {2,D} {5,S} +4 *1 C u1 p0 c0 {1,S} {2,D} +5 H u0 p0 c0 {3,S} + +C2H4Cl2 +1 *2 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CH2ClO2-2 +multiplicity 2 +1 *2 Cl u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,S} {6,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH2O2 +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 *1 C u2 p0 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH2Cl +multiplicity 2 +1 *2 Cl u0 p3 c0 {2,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH2 +multiplicity 3 +1 *1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3ClO-2 +1 *2 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +CH3O-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +ClHO-2 +1 *2 Cl u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +HO-2 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C3H7Cl-2 +1 *2 Cl u0 p3 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C3H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H9Cl +1 *2 Cl u0 p3 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +CCl3 +multiplicity 2 +1 *2 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {4,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} + +CCl2 +multiplicity 3 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 *1 C u2 p0 c0 {1,S} {2,S} + +C3H3Cl-2 +1 *2 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {4,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {7,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C3H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C2H3Cl2 +multiplicity 2 +1 *2 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H3Cl +multiplicity 3 +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u2 p0 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3H4Cl4 +1 *2 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {7,S} +4 Cl u0 p3 c0 {7,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {11,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + +C3H4Cl3 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {6,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CCl4 +1 *2 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 Cl u0 p3 c0 {5,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +ClH-2 +1 *2 Cl u0 p3 c0 {2,S} +2 *1 H u0 p0 c0 {1,S} + +H-2 +multiplicity 2 +1 *1 H u1 p0 c0 + +C2H2Cl +multiplicity 2 +1 *2 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H2 +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3Cl-2 +1 *2 Cl u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH3-2 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2Cl2 +1 *2 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +C2H3Cl-2 +1 *2 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C3H6Cl2-2 +1 *2 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {5,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C3H6Cl-2 +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C2H5Cl +1 *2 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C3H6Cl2-3 +1 *2 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C3H6Cl-3 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C3H4Cl4-2 +1 *2 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {7,S} +3 Cl u0 p3 c0 {7,S} +4 Cl u0 p3 c0 {7,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} + +C3H4Cl3-2 +multiplicity 2 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *1 C u1 p0 c0 {4,S} {5,S} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} + +C2HCl +1 *2 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 *1 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 *1 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +C3H5Cl3-3 +1 *2 Cl u0 p3 c0 {6,S} +2 Cl u0 p3 c0 {6,S} +3 Cl u0 p3 c0 {6,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C3H5Cl2-3 +multiplicity 2 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C2H3Cl3 +1 *2 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C3H5Cl +1 *2 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C3H5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CHCl2O +multiplicity 2 +1 *2 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,S} {5,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} + +CHClO +multiplicity 3 +1 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 *1 C u2 p0 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} + +CHCl3O +1 *2 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 O u0 p2 c0 {5,S} {6,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} + +CH2ClO-2 +multiplicity 2 +1 *2 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +CH2O +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u2 p0 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C2H5ClO +1 *2 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +C2H5O +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C3H6Cl-4 +multiplicity 2 +1 *2 Cl u0 p3 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C3H6 +multiplicity 3 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u2 p0 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/Cl_Abstraction/training/reactions.py b/input/kinetics/families/Cl_Abstraction/training/reactions.py new file mode 100644 index 0000000000..8a1f714beb --- /dev/null +++ b/input/kinetics/families/Cl_Abstraction/training/reactions.py @@ -0,0 +1,1000 @@ +entry( + index = 1, + label = "O + CH2Cl2O2 <=> CH2ClO2 + ClO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.80916e+08,'cm^3/(mol*s)'), n=1.65322, Ea=(84.8088,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05841, dn = +|- 0.00745814, dEa = +|- 0.0405869 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [O] + OC(O)(Cl)Cl <=> [O]Cl + O[C](O)Cl +""", +) + +entry( + index = 2, + label = "HO + C3H5Cl3 <=> C3H5Cl2 + ClHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(186883,'cm^3/(mol*s)'), n=2.60235, Ea=(107.458,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02615, dn = +|- 0.00339129, dEa = +|- 0.0184553 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [OH] + CC(Cl)C(Cl)Cl <=> OCl + C[CH]C(Cl)Cl +""", +) + +entry( + index = 3, + label = "O + C2H3ClO <=> C2H3O + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.20761e+08,'cm^3/(mol*s)'), n=1.59458, Ea=(13.1811,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02896, dn = +|- 0.00375086, dEa = +|- 0.020412 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [O] + CDCOCl <=> [O]Cl + CDC[O] +""", +) + +entry( + index = 4, + label = "O + C3H5Cl3-2 <=> C3H5Cl2-2 + ClO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.06755e+08,'cm^3/(mol*s)'), n=1.79071, Ea=(97.425,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09809, dn = +|- 0.0122931, dEa = +|- 0.0668984 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [O] + CC(Cl)(Cl)CCl <=> [O]Cl + C[C](Cl)CCl +""", +) + +entry( + index = 5, + label = "O + C3H7Cl <=> C3H7 + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.56273e+07,'cm^3/(mol*s)'), n=1.9359, Ea=(104.338,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.13532, dn = +|- 0.0166741, dEa = +|- 0.0907397 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [O] + CC(C)Cl <=> [O]Cl + C[CH]C +""", +) + +entry( + index = 6, + label = "CH3 + CH2Cl2O <=> CH2ClO + CH3Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7117.49,'cm^3/(mol*s)'), n=2.81981, Ea=(59.0669,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06185, dn = +|- 0.00788423, dEa = +|- 0.0429057 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + OC(Cl)Cl <=> CCl + O[CH]Cl +""", +) + +entry( + index = 7, + label = "H + C2H4ClO <=> C2H4O + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.40466e+07,'cm^3/(mol*s)'), n=1.832, Ea=(49.2095,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1682, dn = +|- 0.0204253, dEa = +|- 0.111154 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + C[C](O)Cl <=> Cl + C[C]O +""", +) + +entry( + index = 8, + label = "O + C3H3Cl5 <=> C3H3Cl4 + ClO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.52699e+10,'cm^3/(mol*s)'), n=0.772422, Ea=(90.8516,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09973, dn = +|- 0.0124894, dEa = +|- 0.0679669 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [O] + CC(Cl)(Cl)C(Cl)(Cl)Cl <=> [O]Cl + C[C](Cl)C(Cl)(Cl)Cl +""", +) + +entry( + index = 9, + label = "CH3 + CH3ClO <=> CH3O + CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5493.93,'cm^3/(mol*s)'), n=2.84052, Ea=(4.63057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06391, dn = +|- 0.0081395, dEa = +|- 0.0442949 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + COCl <=> CCl + C[O] +""", +) + +entry( + index = 10, + label = "HO + C2HClO <=> C2HO + ClHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(89835.9,'cm^3/(mol*s)'), n=2.42885, Ea=(-3.00753,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03257, dn = +|- 0.00421021, dEa = +|- 0.0229118 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [OH] + C#COCl <=> OCl + C#C[O] +""", +) + +entry( + index = 11, + label = "H + C3H6Cl2 <=> C3H6Cl + ClH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.57471e+07,'cm^3/(mol*s)'), n=1.94617, Ea=(33.763,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21532, dn = +|- 0.0256201, dEa = +|- 0.139424 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + CCC(Cl)Cl <=> Cl + CC[CH]Cl +""", +) + +entry( + index = 12, + label = "HO + Cl2O <=> ClO-2 + ClHO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(119473,'cm^3/(mol*s)'), n=2.3895, Ea=(2.97331,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04011, dn = +|- 0.00516678, dEa = +|- 0.0281174 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [OH] + ClOCl <=> OCl + [O]Cl +""", +) + +entry( + index = 13, + label = "H + C2H4Cl <=> C2H4 + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.00158e+07,'cm^3/(mol*s)'), n=1.87664, Ea=(50.0411,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.17686, dn = +|- 0.0213956, dEa = +|- 0.116434 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + C[CH]Cl <=> Cl + [CH]C +""", +) + +entry( + index = 14, + label = "H + C3H3Cl2 <=> C3H3Cl + ClH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.70933e+07,'cm^3/(mol*s)'), n=1.8421, Ea=(44.8005,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.17557, dn = +|- 0.0212508, dEa = +|- 0.115646 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + CDC[C](Cl)Cl <=> Cl + [CH2]CD[C]Cl +""", +) + +entry( + index = 15, + label = "O + C3HCl2 <=> C3HCl + ClO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.42164e+08,'cm^3/(mol*s)'), n=1.78047, Ea=(113.245,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09522, dn = +|- 0.0119502, dEa = +|- 0.0650327 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [O] + [CH]DCDC(Cl)Cl <=> [O]Cl + C#C[C]Cl +""", +) + +entry( + index = 16, + label = "CH3 + C2H4Cl2 <=> C2H4Cl + CH3Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9454.61,'cm^3/(mol*s)'), n=2.8542, Ea=(64.2418,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05531, dn = +|- 0.00707308, dEa = +|- 0.0384914 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + CC(Cl)Cl <=> CCl + C[CH]Cl +""", +) + +entry( + index = 17, + label = "CH3 + C3HCl2 <=> C3HCl + CH3Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(28353.7,'cm^3/(mol*s)'), n=2.76355, Ea=(65.434,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07927, dn = +|- 0.0100225, dEa = +|- 0.0545422 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + [CH]DCDC(Cl)Cl <=> CCl + C#C[C]Cl +""", +) + +entry( + index = 18, + label = "H + CH2ClO2-2 <=> CH2O2 + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.23604e+07,'cm^3/(mol*s)'), n=1.89796, Ea=(61.7352,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.19534, dn = +|- 0.0234424, dEa = +|- 0.127573 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + O[C](O)Cl <=> Cl + O[C]O +""", +) + +entry( + index = 19, + label = "H + C3H7Cl <=> C3H7 + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8133e+07,'cm^3/(mol*s)'), n=1.9688, Ea=(35.3062,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21623, dn = +|- 0.0257179, dEa = +|- 0.139956 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + CC(C)Cl <=> Cl + C[CH]C +""", +) + +entry( + index = 20, + label = "H + CH3ClO <=> CH3O + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.38374e+09,'cm^3/(mol*s)'), n=1.70653, Ea=(6.57711,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07914, dn = +|- 0.0100071, dEa = +|- 0.0544581 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + COCl <=> Cl + C[O] +""", +) + +entry( + index = 21, + label = "HO + CH2Cl2O <=> CH2ClO + ClHO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(353242,'cm^3/(mol*s)'), n=2.47253, Ea=(99.9309,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.01034, dn = +|- 0.00135126, dEa = +|- 0.00735351 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [OH] + OC(Cl)Cl <=> OCl + O[CH]Cl +""", +) + +entry( + index = 22, + label = "O + CH2Cl <=> CH2 + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.81832e+06,'cm^3/(mol*s)'), n=1.87825, Ea=(142.476,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.10803, dn = +|- 0.013478, dEa = +|- 0.073347 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [O] + [CH2]Cl <=> [O]Cl + [CH2] +""", +) + +entry( + index = 23, + label = "CH3 + CH3ClO-2 <=> CH3O-2 + CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4356.66,'cm^3/(mol*s)'), n=2.88851, Ea=(70.5677,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04626, dn = +|- 0.00594149, dEa = +|- 0.0323334 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + OCCl <=> CCl + [CH2]O +""", +) + +entry( + index = 24, + label = "O + ClHO-2 <=> HO-2 + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.237e+08,'cm^3/(mol*s)'), n=1.59127, Ea=(13.1312,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02177, dn = +|- 0.00282936, dEa = +|- 0.0153973 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [O] + OCl <=> [O]Cl + [OH] +""", +) + +entry( + index = 25, + label = "HO + C2H4Cl2 <=> C2H4Cl + ClHO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(397568,'cm^3/(mol*s)'), n=2.54536, Ea=(100.601,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.01018, dn = +|- 0.00133064, dEa = +|- 0.00724129 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [OH] + CC(Cl)Cl <=> OCl + C[CH]Cl +""", +) + +entry( + index = 26, + label = "H + C3H7Cl-2 <=> C3H7-2 + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.68467e+07,'cm^3/(mol*s)'), n=2.0298, Ea=(38.3868,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.2407, dn = +|- 0.0283358, dEa = +|- 0.154202 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + CCCCl <=> Cl + [CH2]CC +""", +) + +entry( + index = 27, + label = "CH3 + CH2Cl2O2 <=> CH2ClO2 + CH3Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(23591.7,'cm^3/(mol*s)'), n=2.7472, Ea=(52.1474,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08573, dn = +|- 0.0108058, dEa = +|- 0.0588047 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + OC(O)(Cl)Cl <=> CCl + O[C](O)Cl +""", +) + +entry( + index = 28, + label = "CH3 + C4H9Cl <=> C4H9 + CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2839.94,'cm^3/(mol*s)'), n=2.94646, Ea=(77.8123,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03603, dn = +|- 0.00465072, dEa = +|- 0.025309 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + CC(C)CCl <=> CCl + [CH2]C(C)C +""", +) + +entry( + index = 29, + label = "HO + CCl3 <=> CCl2 + ClHO", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.93311e+06,'cm^3/(mol*s)'), n=2.24188, Ea=(122.935,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07305, dn = +|- 0.00926323, dEa = +|- 0.0504102 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [OH] + Cl[C](Cl)Cl <=> OCl + Cl[C]Cl +""", +) + +entry( + index = 30, + label = "H + C3H3Cl-2 <=> C3H3 + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.05257e+07,'cm^3/(mol*s)'), n=2.04125, Ea=(38.0124,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.26689, dn = +|- 0.03108, dEa = +|- 0.169136 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + CDCDCCl <=> Cl + C#C[CH2] +""", +) + +entry( + index = 31, + label = "O + CH3ClO <=> CH3O + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.61815e+08,'cm^3/(mol*s)'), n=1.58988, Ea=(13.9429,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02819, dn = +|- 0.00365281, dEa = +|- 0.0198784 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [O] + COCl <=> [O]Cl + C[O] +""", +) + +entry( + index = 32, + label = "CH3 + C2H3Cl2 <=> C2H3Cl + CH3Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(23789.9,'cm^3/(mol*s)'), n=2.70774, Ea=(80.0709,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09808, dn = +|- 0.0122924, dEa = +|- 0.0668949 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + C[C](Cl)Cl <=> CCl + C[C]Cl +""", +) + +entry( + index = 33, + label = "CH3 + C3H4Cl4 <=> C3H4Cl3 + CH3Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(336166,'cm^3/(mol*s)'), n=1.8024, Ea=(51.3079,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06368, dn = +|- 0.00811105, dEa = +|- 0.0441401 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + CC(Cl)(Cl)C(Cl)Cl <=> CCl + C[C](Cl)C(Cl)Cl +""", +) + +entry( + index = 34, + label = "HO + CCl4 <=> CCl3 + ClHO", + degeneracy = 4.0, + kinetics = Arrhenius(A=(6.34059e+06,'cm^3/(mol*s)'), n=2.35936, Ea=(77.9247,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03125, dn = +|- 0.00404257, dEa = +|- 0.0219995 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [OH] + ClC(Cl)(Cl)Cl <=> OCl + Cl[C](Cl)Cl +""", +) + +entry( + index = 35, + label = "HO + ClH-2 <=> H-2 + ClHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(912045,'cm^3/(mol*s)'), n=2.44255, Ea=(194.136,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02488, dn = +|- 0.00322899, dEa = +|- 0.0175721 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [OH] + Cl <=> OCl + [H] +""", +) + +entry( + index = 36, + label = "O + C2H4Cl <=> C2H4 + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.81035e+07,'cm^3/(mol*s)'), n=1.82655, Ea=(134.177,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09378, dn = +|- 0.0117774, dEa = +|- 0.0640924 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [O] + C[CH]Cl <=> [O]Cl + [CH]C +""", +) + +entry( + index = 37, + label = "CH3 + C2H2Cl <=> C2H2 + CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(171123,'cm^3/(mol*s)'), n=2.55484, Ea=(132.466,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.16304, dn = +|- 0.0198437, dEa = +|- 0.107988 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + CD[C]Cl <=> CCl + [C]DC +""", +) + +entry( + index = 38, + label = "CH3 + C3H7Cl-2 <=> C3H7-2 + CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4483.29,'cm^3/(mol*s)'), n=2.95719, Ea=(77.2828,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03106, dn = +|- 0.00401835, dEa = +|- 0.0218677 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + CCCCl <=> CCl + [CH2]CC +""", +) + +entry( + index = 39, + label = "O + CH3Cl-2 <=> CH3-2 + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.05404e+07,'cm^3/(mol*s)'), n=2.14943, Ea=(120.991,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21693, dn = +|- 0.025794, dEa = +|- 0.14037 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [O] + CCl <=> [O]Cl + [CH3] +""", +) + +entry( + index = 40, + label = "CH3 + CH2Cl2 <=> CH2Cl + CH3Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9629.23,'cm^3/(mol*s)'), n=2.90966, Ea=(67.2603,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03703, dn = +|- 0.00477692, dEa = +|- 0.0259958 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + ClCCl <=> CCl + [CH2]Cl +""", +) + +entry( + index = 41, + label = "CH3 + C3H6Cl2 <=> C3H6Cl + CH3Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(11212.4,'cm^3/(mol*s)'), n=2.84217, Ea=(65.0652,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05834, dn = +|- 0.00744956, dEa = +|- 0.0405402 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + CCC(Cl)Cl <=> CCl + CC[CH]Cl +""", +) + +entry( + index = 42, + label = "H + CH3Cl-2 <=> CH3-2 + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.19507e+07,'cm^3/(mol*s)'), n=2.10944, Ea=(41.0269,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.28293, dn = +|- 0.0327331, dEa = +|- 0.178132 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + CCl <=> Cl + [CH3] +""", +) + +entry( + index = 43, + label = "CH3 + C2H3Cl-2 <=> C2H3 + CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8975.81,'cm^3/(mol*s)'), n=2.87801, Ea=(99.8098,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05584, dn = +|- 0.00713907, dEa = +|- 0.0388505 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + CDCCl <=> CCl + [CH]DC +""", +) + +entry( + index = 44, + label = "CH3 + C3H6Cl2-2 <=> C3H6Cl-2 + CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(236052,'cm^3/(mol*s)'), n=1.87159, Ea=(62.8581,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04224, dn = +|- 0.00543552, dEa = +|- 0.0295799 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + CC(Cl)CCl <=> CCl + C[CH]CCl +""", +) + +entry( + index = 45, + label = "H + C2H5Cl <=> C2H5 + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.77419e+07,'cm^3/(mol*s)'), n=2.02676, Ea=(38.5683,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.2417, dn = +|- 0.0284413, dEa = +|- 0.154777 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + CCCl <=> Cl + C[CH2] +""", +) + +entry( + index = 46, + label = "CH3 + C3H5Cl3 <=> C3H5Cl2 + CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3561.02,'cm^3/(mol*s)'), n=2.88661, Ea=(68.6462,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04637, dn = +|- 0.00595485, dEa = +|- 0.0324061 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + CC(Cl)C(Cl)Cl <=> CCl + C[CH]C(Cl)Cl +""", +) + +entry( + index = 47, + label = "H + C3H6Cl2-3 <=> C3H6Cl-3 + ClH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.16865e+08,'cm^3/(mol*s)'), n=1.86734, Ea=(30.6689,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.17371, dn = +|- 0.0210434, dEa = +|- 0.114518 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + CC(C)(Cl)Cl <=> Cl + C[C](C)Cl +""", +) + +entry( + index = 48, + label = "H + C3H4Cl4-2 <=> C3H4Cl3-2 + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.03495e+07,'cm^3/(mol*s)'), n=1.95189, Ea=(34.5865,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21456, dn = +|- 0.0255375, dEa = +|- 0.138974 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + CC(Cl)C(Cl)(Cl)Cl <=> Cl + C[CH]C(Cl)(Cl)Cl +""", +) + +entry( + index = 49, + label = "O + C3H3Cl2 <=> C3H3Cl + ClO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.14461e+08,'cm^3/(mol*s)'), n=1.7152, Ea=(130.056,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07254, dn = +|- 0.00920088, dEa = +|- 0.0500709 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [O] + CDC[C](Cl)Cl <=> [O]Cl + [CH2]CD[C]Cl +""", +) + +entry( + index = 50, + label = "CH3 + C2HCl <=> C2H + CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.25803e+08,'cm^3/(mol*s)'), n=1.0218, Ea=(128.126,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.17209, dn = +|- 0.0208614, dEa = +|- 0.113527 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + C#CCl <=> CCl + [C]#C +""", +) + +entry( + index = 51, + label = "O + C3H5Cl3-3 <=> C3H5Cl2-3 + ClO", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.89034e+08,'cm^3/(mol*s)'), n=1.7261, Ea=(86.9051,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08692, dn = +|- 0.0109501, dEa = +|- 0.05959 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [O] + CCC(Cl)(Cl)Cl <=> [O]Cl + CC[C](Cl)Cl +""", +) + +entry( + index = 52, + label = "O + C2HClO <=> C2HO + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.34788e+08,'cm^3/(mol*s)'), n=1.5918, Ea=(2.60586,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0294, dn = +|- 0.0038065, dEa = +|- 0.0207148 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [O] + C#COCl <=> [O]Cl + C#C[O] +""", +) + +entry( + index = 53, + label = "CH3 + CH2ClO2-2 <=> CH2O2 + CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(34330.4,'cm^3/(mol*s)'), n=2.71102, Ea=(105.393,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.10497, dn = +|- 0.0131137, dEa = +|- 0.0713642 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + O[C](O)Cl <=> CCl + O[C]O +""", +) + +entry( + index = 54, + label = "CH3 + C2H5Cl <=> C2H5 + CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1608.05,'cm^3/(mol*s)'), n=2.95327, Ea=(77.1245,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03068, dn = +|- 0.00397063, dEa = +|- 0.021608 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + CCCl <=> CCl + C[CH2] +""", +) + +entry( + index = 55, + label = "CH3 + C2H4ClO <=> C2H4O + CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(11146.4,'cm^3/(mol*s)'), n=2.7136, Ea=(92.8747,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0988, dn = +|- 0.0123784, dEa = +|- 0.067363 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + C[C](O)Cl <=> CCl + C[C]O +""", +) + +entry( + index = 56, + label = "H + C2H3Cl3 <=> C2H3Cl2 + ClH", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.80374e+08,'cm^3/(mol*s)'), n=1.82649, Ea=(28.4188,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.15763, dn = +|- 0.0192307, dEa = +|- 0.104653 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + CC(Cl)(Cl)Cl <=> Cl + C[C](Cl)Cl +""", +) + +entry( + index = 57, + label = "CH3 + C3H4Cl4-2 <=> C3H4Cl3-2 + CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(210390,'cm^3/(mol*s)'), n=1.87409, Ea=(63.6314,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04775, dn = +|- 0.0061287, dEa = +|- 0.0333522 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + CC(Cl)C(Cl)(Cl)Cl <=> CCl + C[CH]C(Cl)(Cl)Cl +""", +) + +entry( + index = 58, + label = "O + C3H5Cl3 <=> C3H5Cl2 + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.89307e+07,'cm^3/(mol*s)'), n=1.947, Ea=(109.429,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14813, dn = +|- 0.0181481, dEa = +|- 0.0987615 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [O] + CC(Cl)C(Cl)Cl <=> [O]Cl + C[CH]C(Cl)Cl +""", +) + +entry( + index = 59, + label = "H + CH2Cl2 <=> CH2Cl + ClH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.23925e+07,'cm^3/(mol*s)'), n=1.98009, Ea=(36.423,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.22813, dn = +|- 0.0269975, dEa = +|- 0.146919 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + ClCCl <=> Cl + [CH2]Cl +""", +) + +entry( + index = 60, + label = "HO + C3H6Cl2 <=> C3H6Cl + ClHO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(114704,'cm^3/(mol*s)'), n=2.53406, Ea=(100.726,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.00517, dn = +|- 0.000677194, dEa = +|- 0.00368527 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [OH] + CCC(Cl)Cl <=> OCl + CC[CH]Cl +""", +) + +entry( + index = 61, + label = "CH3 + C3H5Cl <=> C3H5 + CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7177.19,'cm^3/(mol*s)'), n=2.80408, Ea=(93.3484,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0772, dn = +|- 0.00976965, dEa = +|- 0.0531661 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + CDC(C)Cl <=> CCl + CD[C]C +""", +) + +entry( + index = 62, + label = "H + CHCl2O <=> CHClO + ClH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7.26429e+07,'cm^3/(mol*s)'), n=1.83646, Ea=(47.659,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.184, dn = +|- 0.0221901, dEa = +|- 0.120758 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + O[C](Cl)Cl <=> Cl + O[C]Cl +""", +) + +entry( + index = 63, + label = "HO + C3H4Cl4 <=> C3H4Cl3 + ClHO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(192123,'cm^3/(mol*s)'), n=2.39913, Ea=(87.1348,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02694, dn = +|- 0.00349211, dEa = +|- 0.0190039 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [OH] + CC(Cl)(Cl)C(Cl)Cl <=> OCl + C[C](Cl)C(Cl)Cl +""", +) + +entry( + index = 64, + label = "HO + CHCl3O <=> CHCl2O + ClHO", + degeneracy = 3.0, + kinetics = Arrhenius(A=(472078,'cm^3/(mol*s)'), n=2.34331, Ea=(77.8439,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03741, dn = +|- 0.00482477, dEa = +|- 0.0262562 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [OH] + OC(Cl)(Cl)Cl <=> OCl + O[C](Cl)Cl +""", +) + +entry( + index = 65, + label = "HO + CH3ClO <=> CH3O + ClHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(70323.5,'cm^3/(mol*s)'), n=2.34313, Ea=(12.464,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05809, dn = +|- 0.00741885, dEa = +|- 0.0403731 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [OH] + COCl <=> OCl + C[O] +""", +) + +entry( + index = 66, + label = "H + CH2ClO-2 <=> CH2O + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.64852e+07,'cm^3/(mol*s)'), n=1.87563, Ea=(51.6952,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.18225, dn = +|- 0.021996, dEa = +|- 0.119702 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + O[CH]Cl <=> Cl + [CH]O +""", +) + +entry( + index = 67, + label = "H + C2H5ClO <=> C2H5O + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.37292e+07,'cm^3/(mol*s)'), n=1.85998, Ea=(31.3569,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.16586, dn = +|- 0.0201613, dEa = +|- 0.109717 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + CC(O)Cl <=> Cl + C[CH]O +""", +) + +entry( + index = 68, + label = "CH3 + C2H4Cl <=> C2H4 + CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(19807.9,'cm^3/(mol*s)'), n=2.78529, Ea=(92.1915,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08308, dn = +|- 0.010485, dEa = +|- 0.0570592 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + C[CH]Cl <=> CCl + [CH]C +""", +) + +entry( + index = 69, + label = "O + C3H6Cl-4 <=> C3H6 + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.27701e+07,'cm^3/(mol*s)'), n=1.64048, Ea=(127.582,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03537, dn = +|- 0.00456635, dEa = +|- 0.0248499 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [O] + C[C](C)Cl <=> [O]Cl + C[C]C +""", +) + +entry( + index = 70, + label = "CH3 + CH2ClO-2 <=> CH2O + CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(11610.3,'cm^3/(mol*s)'), n=2.81056, Ea=(94.0144,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06431, dn = +|- 0.00818791, dEa = +|- 0.0445583 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + O[CH]Cl <=> CCl + [CH]O +""", +) + +entry( + index = 71, + label = "H + CH2Cl2O2 <=> CH2ClO2 + ClH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.71747e+08,'cm^3/(mol*s)'), n=1.75948, Ea=(27.3761,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.11835, dn = +|- 0.0146956, dEa = +|- 0.0799727 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + OC(O)(Cl)Cl <=> Cl + O[C](O)Cl +""", +) + +entry( + index = 72, + label = "H + C2H3ClO <=> C2H3O + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.8674e+08,'cm^3/(mol*s)'), n=1.69184, Ea=(5.09994,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06991, dn = +|- 0.00887856, dEa = +|- 0.0483168 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + CDCOCl <=> Cl + CDC[O] +""", +) + +entry( + index = 73, + label = "HO + C3H6Cl2-3 <=> C3H6Cl-3 + ClHO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.15903e+06,'cm^3/(mol*s)'), n=2.43229, Ea=(93.219,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02763, dn = +|- 0.00358107, dEa = +|- 0.019488 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [OH] + CC(C)(Cl)Cl <=> OCl + C[C](C)Cl +""", +) + +entry( + index = 74, + label = "HO + C3H3Cl5 <=> C3H3Cl4 + ClHO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(422964,'cm^3/(mol*s)'), n=2.3853, Ea=(87.78,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03095, dn = +|- 0.00400448, dEa = +|- 0.0217923 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [OH] + CC(Cl)(Cl)C(Cl)(Cl)Cl <=> OCl + C[C](Cl)C(Cl)(Cl)Cl +""", +) + +entry( + index = 75, + label = "HO + C3H3Cl-2 <=> C3H3 + ClHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(31828.9,'cm^3/(mol*s)'), n=2.73518, Ea=(101.33,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07274, dn = +|- 0.00922502, dEa = +|- 0.0502022 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [OH] + CDCDCCl <=> OCl + C#C[CH2] +""", +) + +entry( + index = 76, + label = "CH3 + C2H3Cl3 <=> C2H3Cl2 + CH3Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.80659e+06,'cm^3/(mol*s)'), n=1.79841, Ea=(50.2703,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0638, dn = +|- 0.00812597, dEa = +|- 0.0442212 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [CH3] + CC(Cl)(Cl)Cl <=> CCl + C[C](Cl)Cl +""", +) + +entry( + index = 77, + label = "H + CH2Cl2O <=> CH2ClO + ClH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.04071e+08,'cm^3/(mol*s)'), n=1.85451, Ea=(31.171,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.16739, dn = +|- 0.0203335, dEa = +|- 0.110654 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Cl_abstraction +Original entry: [H] + OC(Cl)Cl <=> Cl + O[CH]Cl +""", +) From 5ff0123f186ed91835e57009b3fa09c6eec337cd Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Tue, 13 Jul 2021 17:30:40 -0400 Subject: [PATCH 03/45] added Br_Abstraction family with autogen tree --- .../families/Br_Abstraction/groups.py | 2302 +++++++++++++++++ .../kinetics/families/Br_Abstraction/rules.py | 2258 ++++++++++++++++ .../Br_Abstraction/training/dictionary.txt | 529 ++++ .../Br_Abstraction/training/reactions.py | 704 +++++ 4 files changed, 5793 insertions(+) create mode 100644 input/kinetics/families/Br_Abstraction/groups.py create mode 100644 input/kinetics/families/Br_Abstraction/rules.py create mode 100644 input/kinetics/families/Br_Abstraction/training/dictionary.txt create mode 100644 input/kinetics/families/Br_Abstraction/training/reactions.py diff --git a/input/kinetics/families/Br_Abstraction/groups.py b/input/kinetics/families/Br_Abstraction/groups.py new file mode 100644 index 0000000000..5f9d49a6d5 --- /dev/null +++ b/input/kinetics/families/Br_Abstraction/groups.py @@ -0,0 +1,2302 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Br_Abstraction/groups" +shortDesc = "" +longDesc = """ +The reaction site *3 needs a lone pair in order to react. It cannot be 2S or 4S. +""" + +template(reactants=["Root"], products=["Root"], ownReverse=True) + +reversible = True + +reverseMap = {'*1': '*3', '*3': '*1'} + +reactantNum = 2 + +productNum = 2 + +autoGenerated = True + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*2', 1, '*3'], + ['GAIN_RADICAL', '*1', '1'], + ['LOSE_RADICAL', '*3', '1'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 R u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_1R->H", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 R u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_1R->H_3R->C", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_1R->H_3R->C_3C-u1", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 R!H u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_4R!H->Cl", + group = +""" +1 *1 H u[0,1,2,3] r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 {4,[S,D,T,B,Q]} +4 Cl u0 r0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 [O,S,N,C,Si,P,F,I,Br] u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,D} +4 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-3C-R", + group = +""" +1 *1 H u[0,1,2,3] r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 {4,D} {5,[S,D,T,B,Q]} +4 C u0 r0 {3,D} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,S} +4 [O,S,N,C,Si,P,F,I,Br] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-3C-R", + group = +""" +1 *1 H u[0,1,2,3] r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} {5,[S,D,T,B,Q]} +4 [O,S,N,C,Si,P,F,I,Br] u0 r0 {3,S} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-4BrCFINOPSSi-R", + group = +""" +1 *1 H u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,S} +4 C u0 {3,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-4BrCFINOPSSi-R_Ext-4BrCFINOPSSi-R", + group = +""" +1 *1 H u0 r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} +4 C u0 r0 {3,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_1R->H_3R->C_N-3C-u1", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u2 +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Ext-3C-R", + group = +""" +1 *1 H u[0,1,2,3] r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u2 r0 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C", + group = +""" +1 *1 H u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u2 {4,S} +4 R!H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C", + group = +""" +1 *1 H u0 r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u2 r0 {4,S} +4 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C", + group = +""" +1 *1 H u0 r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u2 r0 {4,S} +4 O u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u2 {4,D} +4 R!H ux {3,D} +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_1R->H_N-3R->C", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 [Br,O,H] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_1R->H_N-3R->C_Ext-3BrHO-R", + group = +""" +1 *1 H u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 O u1 {4,S} +4 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_1R->H_N-3R->C_Ext-3BrHO-R_Ext-4R!H-R", + group = +""" +1 *1 H u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 O u1 {4,S} +4 C u0 r0 {3,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 23, + label = "Root_1R->H_N-3R->C_3BrHO-u1", + group = +""" +1 *1 H u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 [Br,O,H] u1 +""", + kinetics = None, +) + +entry( + index = 24, + label = "Root_1R->H_N-3R->C_3BrHO-u1_3BrHO->Br", + group = +""" +1 *1 H u0 r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 Br u1 r0 +""", + kinetics = None, +) + +entry( + index = 25, + label = "Root_1R->H_N-3R->C_3BrHO-u1_N-3BrHO->Br", + group = +""" +1 *1 H u0 r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 O u1 r0 +""", + kinetics = None, +) + +entry( + index = 26, + label = "Root_1R->H_N-3R->C_N-3BrHO-u1", + group = +""" +1 *1 H u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 [Br,O,H] u2 +""", + kinetics = None, +) + +entry( + index = 27, + label = "Root_N-1R->H", + group = +""" +1 *1 [O,S,N,C,Si,P,F,I,Br,Cl] u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 R u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 28, + label = "Root_N-1R->H_1BrCClFINOPSSi->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 R u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 29, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 30, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0", + group = +""" +1 *1 C u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 31, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} +2 *2 Br1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 32, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_Sp-4R!H=1C", + group = +""" +1 *1 C u0 {2,S} {4,D} +2 *2 Br1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 C ux {1,D} +""", + kinetics = None, +) + +entry( + index = 33, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R", + group = +""" +1 *1 C u0 r0 {2,S} {4,D} {5,[S,D,T,B,Q]} +2 *2 Br1s u0 r0 {1,S} +3 *3 H u[1,2,3,4] r0 +4 C ux {1,D} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 34, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C", + group = +""" +1 *1 C u0 {2,S} {4,[S,T,Q,B]} +2 *2 Br1s u0 {1,S} +3 *3 H u1 +4 R!H u0 {1,[S,T,Q,B]} +""", + kinetics = None, +) + +entry( + index = 35, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 Br1s u0 {1,S} +3 *3 H u1 +4 C u0 {1,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 36, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 Br1s u0 {1,S} +3 *3 H u1 +4 C u0 r0 {1,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 37, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->C", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 H u1 r0 +4 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 38, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->C", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 Br1s u0 {1,S} +3 *3 H u1 +4 [F,Cl] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 39, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->C_Ext-1C-R", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Br1s u0 r0 {1,S} +3 *3 H u1 r0 +4 [F,Cl] u0 r0 {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 40, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0", + group = +""" +1 *1 C u1 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 41, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R", + group = +""" +1 *1 C u1 {2,S} {4,[S,D,T,B,Q]} +2 *2 Br1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 42, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C", + group = +""" +1 *1 C u1 {2,S} {4,S} +2 *2 Br1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 R!H ux {1,S} +""", + kinetics = None, +) + +entry( + index = 43, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R", + group = +""" +1 *1 C u1 r0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Br1s u0 r0 {1,S} +3 *3 H u[1,2,3,4] r0 +4 R!H ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 44, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C", + group = +""" +1 *1 C u1 {2,S} {4,S} +2 *2 Br1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 C ux {1,S} +""", + kinetics = None, +) + +entry( + index = 45, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C", + group = +""" +1 *1 C u1 {2,S} {4,S} +2 *2 Br1s u0 {1,S} +3 *3 H u[1,2,3,4] +4 O ux {1,S} +""", + kinetics = None, +) + +entry( + index = 46, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C", + group = +""" +1 *1 C u1 {2,S} {4,[B,D,T,Q]} +2 *2 Br1s u0 {1,S} +3 *3 H u1 +4 R!H u0 r0 {1,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 47, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 [C,Br,O] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 48, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 [C,Br,O] u[1,2,3,4] {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 49, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_3BrCO->O", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 O u[1,2,3,4] r0 {4,[S,D,T,B,Q]} +4 R!H u0 r0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 50, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u[1,2,3,4] {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 51, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 52, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 53, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} {5,[S,D,T,B,Q]} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +5 F ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 54, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_Sp-4C=3BrBrCC", + group = +""" +1 *1 C u[0,1,2,3] {2,S} {5,[S,D,T,B,Q]} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,D} +4 C ux {3,D} +5 F ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 55, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_Sp-4C=3BrBrCC_Ext-3BrC-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} {5,[S,D,T,B,Q]} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,D} {6,[S,D,T,B,Q]} +4 C ux {3,D} +5 F ux {1,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 56, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_N-Sp-4C=3BrBrCC", + group = +""" +1 *1 C u0 r0 {2,S} {5,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} +4 C u0 r0 {3,S} +5 F u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 57, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-4C-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 58, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,S} +4 C ux {3,S} +""", + kinetics = None, +) + +entry( + index = 59, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,S} {5,[S,D,T,B,Q]} +4 C ux {3,S} +5 R!H u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 60, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R_5R!H->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,S} {5,[S,D,T,B,Q]} +4 C ux {3,S} +5 C u0 r0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 61, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R_N-5R!H->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,S} {5,[S,D,T,B,Q]} +4 C ux {3,S} +5 [O,S,N,Si,P,F,I,Br,Cl] u0 r0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 62, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_N-Sp-4C-3BrC", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,D} +4 C ux {3,D} +""", + kinetics = None, +) + +entry( + index = 63, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 [F,O,Cl] ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 64, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} {5,[S,D,T,B,Q]} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 F ux {3,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 65, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_Ext-1C-R", + group = +""" +1 *1 C u0 r0 {2,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 {4,[S,D,T,B,Q]} +4 F u0 r0 {3,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 66, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_Sp-5R!H-1C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} {5,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 F ux {3,[S,D,T,B,Q]} +5 C ux {1,S} +""", + kinetics = None, +) + +entry( + index = 67, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_N-Sp-5R!H-1C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} {5,D} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 F ux {3,[S,D,T,B,Q]} +5 C ux {1,D} +""", + kinetics = None, +) + +entry( + index = 68, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-3BrC-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 [F,O,Cl] ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 69, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_4ClFO->O", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 70, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_N-4ClFO->O", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 [F,Cl] ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 71, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 72, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} {5,S} +4 R!H ux {3,[S,D,T,B,Q]} +5 O u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 73, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R_4R!H->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} {5,S} +4 C ux {3,[S,D,T,B,Q]} +5 O u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 74, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R_N-4R!H->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} {5,S} +4 O ux {3,[S,D,T,B,Q]} +5 O u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 75, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_4R!H->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} +4 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 76, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_N-4R!H->C", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u2 {4,[S,D,T,B,Q]} +4 O ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 77, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 Br u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 78, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0", + group = +""" +1 *1 C u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 Br u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 79, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} +2 *2 Br1s u0 {1,S} +3 *3 Br u[1,2,3,4] +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 80, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_Sp-4R!H-1C", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 Br1s u0 {1,S} +3 *3 Br u[1,2,3,4] +4 R!H ux {1,S} +""", + kinetics = None, +) + +entry( + index = 81, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Br1s u0 {1,S} +3 *3 Br u[1,2,3,4] +4 R!H ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 82, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_N-Sp-4R!H-1C", + group = +""" +1 *1 C u0 r0 {2,S} {4,[B,D,T,Q]} +2 *2 Br1s u0 r0 {1,S} +3 *3 Br u1 r0 +4 R!H u0 r0 {1,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 83, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_N-1C-u0", + group = +""" +1 *1 C u1 r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 Br u1 r0 +""", + kinetics = None, +) + +entry( + index = 84, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br", + group = +""" +1 *1 C u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 [C,O] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 85, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0", + group = +""" +1 *1 C u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 [C,O] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 86, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1", + group = +""" +1 *1 C u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 [C,O] u1 +""", + kinetics = None, +) + +entry( + index = 87, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C", + group = +""" +1 *1 C u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 88, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} +2 *2 Br1s u0 {1,S} +3 *3 C u1 +4 C u0 {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 89, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} {5,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 +4 C u0 {1,[S,D,T,B,Q]} +5 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 90, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R_Sp-4C=1C", + group = +""" +1 *1 C u0 r0 {2,S} {4,D} {5,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 +4 C u0 r0 {1,D} +5 R!H u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 91, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R_N-Sp-4C=1C", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} {5,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 +4 C u0 r0 {1,S} +5 R!H u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 92, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Sp-4C-1C", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 +4 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 93, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_N-Sp-4C-1C", + group = +""" +1 *1 C u0 {2,S} {4,D} +2 *2 Br1s u0 {1,S} +3 *3 C u1 +4 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 94, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_N-Sp-4C-1C_Ext-4C-R", + group = +""" +1 *1 C u0 r0 {2,S} {4,D} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 +4 C u0 r0 {1,D} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 95, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} +2 *2 Br1s u0 {1,S} +3 *3 C u1 +4 [O,S,N,Si,P,F,I,Br,Cl] ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 96, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_4BrClFINOPSSi->O", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 +4 O ux {1,S} +""", + kinetics = None, +) + +entry( + index = 97, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_N-4BrClFINOPSSi->O", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} +2 *2 Br1s u0 {1,S} +3 *3 C u1 +4 [F,Cl] u0 {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 98, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_N-4BrClFINOPSSi->O_Ext-1C-R", + group = +""" +1 *1 C u0 r0 {2,S} {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 +4 [F,Cl] u0 r0 {1,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 99, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C", + group = +""" +1 *1 C u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 O u1 +""", + kinetics = None, +) + +entry( + index = 100, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} +2 *2 Br1s u0 {1,S} +3 *3 O u1 +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 101, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_Sp-4R!H-1C", + group = +""" +1 *1 C u0 {2,S} {4,S} +2 *2 Br1s u0 {1,S} +3 *3 O u1 +4 R!H ux {1,S} +""", + kinetics = None, +) + +entry( + index = 102, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,[S,D,T,B,Q]} +2 *2 Br1s u0 {1,S} +3 *3 O u1 +4 R!H ux {1,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 103, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_N-Sp-4R!H-1C", + group = +""" +1 *1 C u0 r0 {2,S} {4,[B,D,T,Q]} +2 *2 Br1s u0 r0 {1,S} +3 *3 O u1 r0 +4 R!H u0 r0 {1,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 104, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1", + group = +""" +1 *1 C u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 O u2 +""", + kinetics = None, +) + +entry( + index = 105, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} +2 *2 Br1s u0 {1,S} +3 *3 O u2 +4 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 106, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1_Ext-1C-R_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +2 *2 Br1s u0 {1,S} +3 *3 O u2 +4 R!H ux {1,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 107, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0", + group = +""" +1 *1 C u1 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 108, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R", + group = +""" +1 *1 C u1 {2,S} {4,[S,D,T,B,Q]} {5,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 +4 R!H ux {1,[S,D,T,B,Q]} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 109, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->C", + group = +""" +1 *1 C u1 {2,S} {4,[S,D,T,B,Q]} {5,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 +4 C ux {1,[S,D,T,B,Q]} +5 O u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 110, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->C", + group = +""" +1 *1 C u1 {2,S} {4,[S,D,T,B,Q]} {5,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 +4 O ux {1,[S,D,T,B,Q]} +5 O u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 111, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_4R!H->C", + group = +""" +1 *1 C u1 r0 {2,S} {4,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 +4 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 112, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_N-4R!H->C", + group = +""" +1 *1 C u1 r0 {2,S} {4,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 +4 [O,S,N,Si,P,F,I,Br,Cl] u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 113, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C", + group = +""" +1 *1 [Br,O] u[0,1,2,3] {2,S} +2 *2 Br1s u0 {1,S} +3 *3 R u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 114, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0", + group = +""" +1 *1 [Br,O] u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 R u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 115, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R", + group = +""" +1 *1 [Br,O] u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 116, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-1BrO-R", + group = +""" +1 *1 [Br,O] u0 r0 {2,S} {5,[S,D,T,B,Q]} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 {4,[S,D,T,B,Q]} +4 R!H u0 r0 {3,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 117, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R", + group = +""" +1 *1 [Br,O] u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 118, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R_1BrO->Br", + group = +""" +1 *1 Br u0 r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 119, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R_N-1BrO->Br", + group = +""" +1 *1 O u0 r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 120, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br", + group = +""" +1 *1 Br u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 C u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 121, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br_Sp-4R!H-3R", + group = +""" +1 *1 Br u0 r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} +4 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 122, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br_N-Sp-4R!H-3R", + group = +""" +1 *1 Br u0 r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 {4,D} +4 C u0 r0 {3,D} +""", + kinetics = None, +) + +entry( + index = 123, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br", + group = +""" +1 *1 O u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 C u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 124, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br_Sp-4R!H-3R", + group = +""" +1 *1 O u0 r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 {4,S} +4 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 125, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br_N-Sp-4R!H-3R", + group = +""" +1 *1 O u0 r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 C u1 r0 {4,D} +4 C u0 r0 {3,D} +""", + kinetics = None, +) + +entry( + index = 126, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O", + group = +""" +1 *1 Br u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 O u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 127, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O_3O-u1", + group = +""" +1 *1 Br u0 r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 O u1 r0 +""", + kinetics = None, +) + +entry( + index = 128, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O_N-3O-u1", + group = +""" +1 *1 Br u0 r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 O u2 r0 +""", + kinetics = None, +) + +entry( + index = 129, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O", + group = +""" +1 *1 [Br,O] u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 [C,Br,H] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 130, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_3BrCH->Br", + group = +""" +1 *1 [Br,O] u0 r0 {2,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 Br u[1,2,3,4] r0 +""", + kinetics = None, +) + +entry( + index = 131, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br", + group = +""" +1 *1 [Br,O] u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 [C,H] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 132, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1", + group = +""" +1 *1 [Br,O] u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 [C,H] u1 +""", + kinetics = None, +) + +entry( + index = 133, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C", + group = +""" +1 *1 [Br,O] u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 134, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C_1BrO->Br", + group = +""" +1 *1 Br u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 135, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C_N-1BrO->Br", + group = +""" +1 *1 O u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 136, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C", + group = +""" +1 *1 [Br,O] u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 H u1 +""", + kinetics = None, +) + +entry( + index = 137, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_Ext-1BrO-R", + group = +""" +1 *1 O u0 {2,S} {4,S} +2 *2 Br1s u0 {1,S} +3 *3 H u1 +4 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 138, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_Ext-1BrO-R_Ext-4R!H-R", + group = +""" +1 *1 O u0 r0 {2,S} {4,S} +2 *2 Br1s u0 r0 {1,S} +3 *3 H u1 r0 +4 C u0 r0 {1,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 139, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_1BrO->Br", + group = +""" +1 *1 Br u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 H u1 +""", + kinetics = None, +) + +entry( + index = 140, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_N-1BrO->Br", + group = +""" +1 *1 O u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 H u1 +""", + kinetics = None, +) + +entry( + index = 141, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_N-3CH-u1", + group = +""" +1 *1 [Br,O] u0 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 [C,H] u2 +""", + kinetics = None, +) + +entry( + index = 142, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0", + group = +""" +1 *1 O u1 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 R u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 143, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_3R->Br", + group = +""" +1 *1 O u1 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 Br u1 +""", + kinetics = None, +) + +entry( + index = 144, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br", + group = +""" +1 *1 O u1 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 [C,O,H] u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 145, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_Ext-3CHO-R", + group = +""" +1 *1 O u1 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 146, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_Ext-3CHO-R_Ext-3CHO-R", + group = +""" +1 *1 O u1 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u1 {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 147, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_3CHO->C", + group = +""" +1 *1 O u1 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 C u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 148, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_N-3CHO->C", + group = +""" +1 *1 O u1 {2,S} +2 *2 Br1s u0 {1,S} +3 *3 H u[1,2,3,4] +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_1R->H + L3: Root_1R->H_3R->C + L4: Root_1R->H_3R->C_3C-u1 + L5: Root_1R->H_3R->C_3C-u1_Ext-3C-R + L6: Root_1R->H_3R->C_3C-u1_Ext-3C-R_4R!H->Cl + L6: Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl + L7: Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C + L8: Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-3C-R + L7: Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C + L8: Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-3C-R + L8: Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-4BrCFINOPSSi-R + L9: Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-4BrCFINOPSSi-R_Ext-4BrCFINOPSSi-R + L4: Root_1R->H_3R->C_N-3C-u1 + L5: Root_1R->H_3R->C_N-3C-u1_Ext-3C-R + L6: Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Ext-3C-R + L6: Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C + L7: Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C + L7: Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C + L6: Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C + L3: Root_1R->H_N-3R->C + L4: Root_1R->H_N-3R->C_Ext-3BrHO-R + L5: Root_1R->H_N-3R->C_Ext-3BrHO-R_Ext-4R!H-R + L4: Root_1R->H_N-3R->C_3BrHO-u1 + L5: Root_1R->H_N-3R->C_3BrHO-u1_3BrHO->Br + L5: Root_1R->H_N-3R->C_3BrHO-u1_N-3BrHO->Br + L4: Root_1R->H_N-3R->C_N-3BrHO-u1 + L2: Root_N-1R->H + L3: Root_N-1R->H_1BrCClFINOPSSi->C + L4: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H + L5: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0 + L6: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R + L7: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_Sp-4R!H=1C + L8: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R + L7: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C + L8: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R + L9: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R + L8: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->C + L8: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->C + L9: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->C_Ext-1C-R + L5: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0 + L6: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R + L7: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C + L8: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R + L8: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C + L8: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C + L7: Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C + L4: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H + L5: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R + L6: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_3BrCO->O + L6: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O + L7: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1 + L8: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C + L9: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R + L10: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_Sp-4C=3BrBrCC + L11: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_Sp-4C=3BrBrCC_Ext-3BrC-R + L10: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_N-Sp-4C=3BrBrCC + L9: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-4C-R + L9: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC + L10: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R + L11: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R_5R!H->C + L11: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R_N-5R!H->C + L9: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_N-Sp-4C-3BrC + L8: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C + L9: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R + L10: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_Ext-1C-R + L10: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_Sp-5R!H-1C + L10: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_N-Sp-5R!H-1C + L9: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-3BrC-R + L9: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_4ClFO->O + L9: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_N-4ClFO->O + L7: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1 + L8: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R + L9: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R_4R!H->C + L9: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R_N-4R!H->C + L8: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_4R!H->C + L8: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_N-4R!H->C + L5: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br + L6: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0 + L7: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R + L8: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_Sp-4R!H-1C + L9: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R + L8: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_N-Sp-4R!H-1C + L6: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_N-1C-u0 + L5: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br + L6: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0 + L7: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1 + L8: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C + L9: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C + L10: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R + L11: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R_Sp-4C=1C + L11: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R_N-Sp-4C=1C + L10: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Sp-4C-1C + L10: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_N-Sp-4C-1C + L11: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_N-Sp-4C-1C_Ext-4C-R + L9: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C + L10: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_4BrClFINOPSSi->O + L10: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_N-4BrClFINOPSSi->O + L11: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_N-4BrClFINOPSSi->O_Ext-1C-R + L8: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C + L9: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R + L10: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_Sp-4R!H-1C + L11: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R + L10: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_N-Sp-4R!H-1C + L7: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1 + L8: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1_Ext-1C-R + L9: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1_Ext-1C-R_Ext-1C-R + L6: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0 + L7: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R + L8: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->C + L8: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->C + L7: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_4R!H->C + L7: Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_N-4R!H->C + L3: Root_N-1R->H_N-1BrCClFINOPSSi->C + L4: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0 + L5: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R + L6: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-1BrO-R + L6: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R + L7: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R_1BrO->Br + L7: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R_N-1BrO->Br + L6: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br + L7: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br_Sp-4R!H-3R + L7: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br_N-Sp-4R!H-3R + L6: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br + L7: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br_Sp-4R!H-3R + L7: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br_N-Sp-4R!H-3R + L5: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O + L6: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O_3O-u1 + L6: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O_N-3O-u1 + L5: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O + L6: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_3BrCH->Br + L6: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br + L7: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1 + L8: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C + L9: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C_1BrO->Br + L9: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C_N-1BrO->Br + L8: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C + L9: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_Ext-1BrO-R + L10: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_Ext-1BrO-R_Ext-4R!H-R + L9: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_1BrO->Br + L9: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_N-1BrO->Br + L7: Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_N-3CH-u1 + L4: Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0 + L5: Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_3R->Br + L5: Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br + L6: Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_Ext-3CHO-R + L7: Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_Ext-3CHO-R_Ext-3CHO-R + L6: Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_3CHO->C + L6: Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_N-3CHO->C +""" +) + +forbidden( + label = "C_quintet", + group = +""" +1 *3 C u4 p0 c0 +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "disprop1_OS_rad", + group = +""" +1 *1 [C,N] u0 {2,S} {3,S} +2 [O,S] u1 {1,S} +3 *2 Br1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +This group forbids `H[C,N][O,S].`, where the radical site is O or S, but the non-rad site isn't O or S. +""", +) + +forbidden( + label = "disprop1_base_case", + group = +""" +1 *1 R u0 {2,S} {3,S} +2 [C,N] u1 {1,S} +3 *2 Br1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +Generally, we'd like to forbid `HR[R.]` from reacting here (`.` marks a radical), since this is a disprop reaction. +However, the following specific cases must not be forbidden here: `HO2`, `HSS`, `HOS`, `HSO` +(since they form the ground state triplets O2, S2, and SO). +This group forbids `HR[C,N].`, where the radical site isn't O or S +""", +) + +forbidden( + label = "disprop1_hyperS_H", + group = +""" +1 *1 S u0 p[0,1] {2,S} {3,S} +2 [O,S] u1 {1,S} +3 *2 Br1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +This group forbids `H[S p0,1][O,S].`, where hypervalance S is allowed at the H site +""", +) + +forbidden( + label = "disprop1_hyperS_rad", + group = +""" +1 *1 [O,S] u0 {2,S} {3,S} +2 S u1 p[0,1] {1,S} +3 *2 Br1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +This group forbids `H[O,S][S p0,1].`, where hypervalance S is allowed at the rad site +""", +) + +forbidden( + label = "disprop2", + group = +""" +1 R u0 {2,S} {3,D} +2 *1 R u0 {1,S} {4,S} +3 R u0 {1,D} {5,S} +4 *2 Br1s u0 {2,S} +5 R u1 {3,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "disprop3", + group = +""" +1 R u0 {2,S} {3,T} +2 *1 R u0 {1,S} {4,S} +3 R u0 {1,T} {5,S} +4 *2 Br1s u0 {2,S} +5 R u1 {3,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "disprop4", + group = +""" +1 R u0 {2,D} {3,S} +2 R u0 {1,D} {4,S} +3 R u0 {1,S} {5,D} +4 *1 R u0 {2,S} {6,S} +5 R u0 {3,D} {7,S} +6 *2 Br1s u0 {4,S} +7 R u1 {5,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "disprop5", + group = +""" +1 R u0 {2,D} {3,S} +2 R u0 {1,D} {4,S} +3 R u0 {1,S} {5,D} +4 *1 R u0 {2,S} {6,S} +5 R u0 {3,D} {7,S} +6 *2 Br1s u0 {4,S} +7 R u1 {5,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "disprop6_mul_bonds", + group = +""" +1 *1 R u0 {2,[D,T]} {3,S} +2 R u1 {1,[D,T]} +3 *2 Br1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +Forbidding cases such as: +R + [HC]=CH2 <=> RH + [CH]=[CH] +R + [C]#CH <=> RH + [C]#[C] +R + [N]=NH <=> RH + [N]=[N] +""", +) + +forbidden( + label = "disprop7_birad", + group = +""" +1 *1 R u1 {2,S} {3,S} +2 [C,N] u1 {1,S} +3 *2 Br1s u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" +Forbidding cases such as: +R + [NH][NH] <=> RH + [N][NH] +""", +) + diff --git a/input/kinetics/families/Br_Abstraction/rules.py b/input/kinetics/families/Br_Abstraction/rules.py new file mode 100644 index 0000000000..206a0deb9e --- /dev/null +++ b/input/kinetics/families/Br_Abstraction/rules.py @@ -0,0 +1,2258 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Br_Abstraction/rules" +shortDesc = "" +longDesc = """ +General comments go at the top of the file, + +or in a section(s) titled 'General' + +.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') + + +.. [MRHCBSQB3RRHO] M.R. Harper (mrharper_at_mit_dot_edu or michael.harper.jr_at_gmail_dot_com) +The geometries of all reactants, products, and the transition state were optimized using the CBS-QB3 calculations. The zero-point +energy is that computed by the CBS-QB3 calculations. The frequencies were computed with B3LYP/CBSB7. +In computing k(T), an asymmetric tunneling correction was employed, the calculated frequencies were scaled by 0.99, and the +temperatures used were: 300, 331, 370, 419, 482, 568, 692, 885, 1227, 2000 (evenly spaced on inverse temperature scale). + +.. [Tsang1990] W. Tsang; "Chemical kinetic database for combustion chemistry. Part IV. Isobutane" J. Phys. Chem. Ref. Data 19 (1990) 1-68 + +.. [Tsang1991] W. Tsang; "Chemical kinetic database for combustion chemistry. Part V. Propene" J. Phys. Chem. Ref. Data 20 (1991) 221-273 +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(3641.86,'m^3/(mol*s)'), n=1.15013, w0=(286523,'J/mol'), E0=(51784.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06941792876817682, var=9.439271592884126, Tref=1000.0, N=104, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 104 training reactions at node Root + Total Standard Deviation in ln(k): 6.333644190389708"""), + rank = 11, + shortDesc = """BM rule fitted to 104 training reactions at node Root +Total Standard Deviation in ln(k): 6.333644190389708""", + longDesc = +""" +BM rule fitted to 104 training reactions at node Root +Total Standard Deviation in ln(k): 6.333644190389708 +""", +) + +entry( + index = 2, + label = "Root_1R->H", + kinetics = ArrheniusBM(A=(33.9831,'m^3/(mol*s)'), n=1.64326, w0=(316486,'J/mol'), E0=(50708.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.28025767281628633, var=7.659761769979992, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_1R->H',), comment="""BM rule fitted to 21 training reactions at node Root_1R->H + Total Standard Deviation in ln(k): 6.2525248618730345"""), + rank = 11, + shortDesc = """BM rule fitted to 21 training reactions at node Root_1R->H +Total Standard Deviation in ln(k): 6.2525248618730345""", + longDesc = +""" +BM rule fitted to 21 training reactions at node Root_1R->H +Total Standard Deviation in ln(k): 6.2525248618730345 +""", +) + +entry( + index = 3, + label = "Root_N-1R->H", + kinetics = ArrheniusBM(A=(1.11576e+06,'m^3/(mol*s)'), n=0.454266, w0=(278942,'J/mol'), E0=(56407,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09429053985732985, var=10.908499635488736, Tref=1000.0, N=83, data_mean=0.0, correlation='Root_N-1R->H',), comment="""BM rule fitted to 83 training reactions at node Root_N-1R->H + Total Standard Deviation in ln(k): 6.858153497596138"""), + rank = 11, + shortDesc = """BM rule fitted to 83 training reactions at node Root_N-1R->H +Total Standard Deviation in ln(k): 6.858153497596138""", + longDesc = +""" +BM rule fitted to 83 training reactions at node Root_N-1R->H +Total Standard Deviation in ln(k): 6.858153497596138 +""", +) + +entry( + index = 4, + label = "Root_1R->H_3R->C", + kinetics = ArrheniusBM(A=(1.21379e-16,'m^3/(mol*s)'), n=6.79619, w0=(323500,'J/mol'), E0=(-24479,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.9522047950906147, var=19.167477174691584, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_1R->H_3R->C',), comment="""BM rule fitted to 16 training reactions at node Root_1R->H_3R->C + Total Standard Deviation in ln(k): 18.70702878017282"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_1R->H_3R->C +Total Standard Deviation in ln(k): 18.70702878017282""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_1R->H_3R->C +Total Standard Deviation in ln(k): 18.70702878017282 +""", +) + +entry( + index = 5, + label = "Root_1R->H_N-3R->C", + kinetics = ArrheniusBM(A=(0.0300208,'m^3/(mol*s)'), n=2.83224, w0=(294040,'J/mol'), E0=(29404,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06439687131480729, var=3.1025923240295956, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R->H_N-3R->C',), comment="""BM rule fitted to 5 training reactions at node Root_1R->H_N-3R->C + Total Standard Deviation in ln(k): 3.6929770391205907"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R->H_N-3R->C +Total Standard Deviation in ln(k): 3.6929770391205907""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R->H_N-3R->C +Total Standard Deviation in ln(k): 3.6929770391205907 +""", +) + +entry( + index = 6, + label = "Root_N-1R->H_1BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(5.66711e+09,'m^3/(mol*s)'), n=-0.657053, w0=(287933,'J/mol'), E0=(62136.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.18763251013457058, var=9.369703271062747, Tref=1000.0, N=61, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C',), comment="""BM rule fitted to 61 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 6.60792673398543"""), + rank = 11, + shortDesc = """BM rule fitted to 61 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 6.60792673398543""", + longDesc = +""" +BM rule fitted to 61 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 6.60792673398543 +""", +) + +entry( + index = 7, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(3.97788e-08,'m^3/(mol*s)'), n=4.59722, w0=(254014,'J/mol'), E0=(-1914.63,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.26882676921344945, var=77.48427425268802, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C',), comment="""BM rule fitted to 22 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 18.322155180771844"""), + rank = 11, + shortDesc = """BM rule fitted to 22 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 18.322155180771844""", + longDesc = +""" +BM rule fitted to 22 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 18.322155180771844 +""", +) + +entry( + index = 8, + label = "Root_1R->H_3R->C_3C-u1", + kinetics = ArrheniusBM(A=(2.39281e-12,'m^3/(mol*s)'), n=5.3906, w0=(323500,'J/mol'), E0=(3750,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.021428799404749913, var=3.503759133984028, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1',), comment="""BM rule fitted to 10 training reactions at node Root_1R->H_3R->C_3C-u1 + Total Standard Deviation in ln(k): 3.8063706682765073"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_1R->H_3R->C_3C-u1 +Total Standard Deviation in ln(k): 3.8063706682765073""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_1R->H_3R->C_3C-u1 +Total Standard Deviation in ln(k): 3.8063706682765073 +""", +) + +entry( + index = 9, + label = "Root_1R->H_3R->C_N-3C-u1", + kinetics = ArrheniusBM(A=(3.78271e-13,'m^3/(mol*s)'), n=5.84088, w0=(323500,'J/mol'), E0=(1300.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4412204251320279, var=2.9448563798723586, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1',), comment="""BM rule fitted to 6 training reactions at node Root_1R->H_3R->C_N-3C-u1 + Total Standard Deviation in ln(k): 4.548836471760612"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R->H_3R->C_N-3C-u1 +Total Standard Deviation in ln(k): 4.548836471760612""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R->H_3R->C_N-3C-u1 +Total Standard Deviation in ln(k): 4.548836471760612 +""", +) + +entry( + index = 10, + label = "Root_1R->H_N-3R->C_Ext-3BrHO-R", + kinetics = ArrheniusBM(A=(0.02722,'m^3/(mol*s)'), n=2.84724, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.2325603151022477, var=5.2097791213440425, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-3R->C_Ext-3BrHO-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_Ext-3BrHO-R + Total Standard Deviation in ln(k): 7.672681114320994"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_Ext-3BrHO-R +Total Standard Deviation in ln(k): 7.672681114320994""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_Ext-3BrHO-R +Total Standard Deviation in ln(k): 7.672681114320994 +""", +) + +entry( + index = 11, + label = "Root_1R->H_N-3R->C_3BrHO-u1", + kinetics = ArrheniusBM(A=(10474.4,'m^3/(mol*s)'), n=1.0453, w0=(287275,'J/mol'), E0=(28727.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2753520931965579, var=10.676287333689414, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-3R->C_3BrHO-u1',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_3BrHO-u1 + Total Standard Deviation in ln(k): 7.242228799834179"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_3BrHO-u1 +Total Standard Deviation in ln(k): 7.242228799834179""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_3BrHO-u1 +Total Standard Deviation in ln(k): 7.242228799834179 +""", +) + +entry( + index = 12, + label = "Root_1R->H_N-3R->C_N-3BrHO-u1", + kinetics = ArrheniusBM(A=(4375.31,'m^3/(mol*s)'), n=0.580548, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R->C_N-3BrHO-u1',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_N-3BrHO-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_N-3BrHO-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_N-3BrHO-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 13, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H", + kinetics = ArrheniusBM(A=(0.0447273,'m^3/(mol*s)'), n=2.7341, w0=(323500,'J/mol'), E0=(31850.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06303502755114296, var=1.2352186279237474, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H',), comment="""BM rule fitted to 16 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H + Total Standard Deviation in ln(k): 2.3864498487793133"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H +Total Standard Deviation in ln(k): 2.3864498487793133""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H +Total Standard Deviation in ln(k): 2.3864498487793133 +""", +) + +entry( + index = 14, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H", + kinetics = ArrheniusBM(A=(1.15233e+11,'m^3/(mol*s)'), n=-1.09051, w0=(275287,'J/mol'), E0=(67304.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.23958505809312297, var=12.653447924284183, Tref=1000.0, N=45, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H',), comment="""BM rule fitted to 45 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H + Total Standard Deviation in ln(k): 7.733153028587053"""), + rank = 11, + shortDesc = """BM rule fitted to 45 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H +Total Standard Deviation in ln(k): 7.733153028587053""", + longDesc = +""" +BM rule fitted to 45 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H +Total Standard Deviation in ln(k): 7.733153028587053 +""", +) + +entry( + index = 15, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0", + kinetics = ArrheniusBM(A=(2.959e-08,'m^3/(mol*s)'), n=4.64071, w0=(252768,'J/mol'), E0=(-2451.77,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.24152087740527578, var=81.91855719511985, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0',), comment="""BM rule fitted to 17 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0 + Total Standard Deviation in ln(k): 18.751467215017122"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0 +Total Standard Deviation in ln(k): 18.751467215017122""", + longDesc = +""" +BM rule fitted to 17 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0 +Total Standard Deviation in ln(k): 18.751467215017122 +""", +) + +entry( + index = 16, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0", + kinetics = ArrheniusBM(A=(1.1799e+08,'m^3/(mol*s)'), n=-0.638678, w0=(258250,'J/mol'), E0=(8098.88,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.9029654357561454, var=4.681195006334862, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0 + Total Standard Deviation in ln(k): 6.606216109772695"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0 +Total Standard Deviation in ln(k): 6.606216109772695""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0 +Total Standard Deviation in ln(k): 6.606216109772695 +""", +) + +entry( + index = 17, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.48031e-12,'m^3/(mol*s)'), n=5.34818, w0=(323500,'J/mol'), E0=(19543.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07893269652893749, var=4.062952290441803, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R',), comment="""BM rule fitted to 8 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R + Total Standard Deviation in ln(k): 4.239221009777108"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 4.239221009777108""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 4.239221009777108 +""", +) + +entry( + index = 18, + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.11452e-12,'m^3/(mol*s)'), n=5.58476, w0=(323500,'J/mol'), E0=(-1324.26,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5383289232720325, var=4.86347601177787, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R + Total Standard Deviation in ln(k): 5.773685643999156"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 5.773685643999156""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 5.773685643999156 +""", +) + +entry( + index = 19, + label = "Root_1R->H_N-3R->C_Ext-3BrHO-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(0.00532831,'m^3/(mol*s)'), n=2.77064, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R->C_Ext-3BrHO-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_Ext-3BrHO-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_Ext-3BrHO-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_Ext-3BrHO-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 20, + label = "Root_1R->H_N-3R->C_3BrHO-u1_3BrHO->Br", + kinetics = ArrheniusBM(A=(32771.6,'m^3/(mol*s)'), n=1.02226, w0=(276000,'J/mol'), E0=(27600,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R->C_3BrHO-u1_3BrHO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrHO-u1_3BrHO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrHO-u1_3BrHO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrHO-u1_3BrHO->Br +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 21, + label = "Root_1R->H_N-3R->C_3BrHO-u1_N-3BrHO->Br", + kinetics = ArrheniusBM(A=(2.94325e+06,'m^3/(mol*s)'), n=0.0216725, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R->C_3BrHO-u1_N-3BrHO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrHO-u1_N-3BrHO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrHO-u1_N-3BrHO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrHO-u1_N-3BrHO->Br +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 22, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0", + kinetics = ArrheniusBM(A=(1.1486,'m^3/(mol*s)'), n=2.40599, w0=(323500,'J/mol'), E0=(42362.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.005910038215410101, var=1.431865786755239, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0 + Total Standard Deviation in ln(k): 2.413727253294168"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0 +Total Standard Deviation in ln(k): 2.413727253294168""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0 +Total Standard Deviation in ln(k): 2.413727253294168 +""", +) + +entry( + index = 23, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0", + kinetics = ArrheniusBM(A=(0.0250039,'m^3/(mol*s)'), n=2.7119, w0=(323500,'J/mol'), E0=(25680.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1996470102010613, var=1.8919201021035779, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0 + Total Standard Deviation in ln(k): 3.2590803459656073"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0 +Total Standard Deviation in ln(k): 3.2590803459656073""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0 +Total Standard Deviation in ln(k): 3.2590803459656073 +""", +) + +entry( + index = 24, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R", + kinetics = ArrheniusBM(A=(34.7124,'m^3/(mol*s)'), n=1.77334, w0=(283752,'J/mol'), E0=(51286.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12052598392718872, var=21.95167596132344, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R',), comment="""BM rule fitted to 20 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R + Total Standard Deviation in ln(k): 9.695537317640456"""), + rank = 11, + shortDesc = """BM rule fitted to 20 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R +Total Standard Deviation in ln(k): 9.695537317640456""", + longDesc = +""" +BM rule fitted to 20 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R +Total Standard Deviation in ln(k): 9.695537317640456 +""", +) + +entry( + index = 25, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br", + kinetics = ArrheniusBM(A=(1.5389e+31,'m^3/(mol*s)'), n=-7.15133, w0=(237500,'J/mol'), E0=(68544.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.7922908921257092, var=41.65581510980468, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br + Total Standard Deviation in ln(k): 19.954630336334098"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br +Total Standard Deviation in ln(k): 19.954630336334098""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br +Total Standard Deviation in ln(k): 19.954630336334098 +""", +) + +entry( + index = 26, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br", + kinetics = ArrheniusBM(A=(1.26031e+21,'m^3/(mol*s)'), n=-4.1121, w0=(276268,'J/mol'), E0=(83343.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.36944202599197734, var=8.75222757257289, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br',), comment="""BM rule fitted to 20 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br + Total Standard Deviation in ln(k): 6.859087419214285"""), + rank = 11, + shortDesc = """BM rule fitted to 20 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br +Total Standard Deviation in ln(k): 6.859087419214285""", + longDesc = +""" +BM rule fitted to 20 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br +Total Standard Deviation in ln(k): 6.859087419214285 +""", +) + +entry( + index = 27, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R", + kinetics = ArrheniusBM(A=(8.55192e-30,'m^3/(mol*s)'), n=10.7701, w0=(250386,'J/mol'), E0=(10115.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=7.703299584817925, var=126.40098043477992, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R + Total Standard Deviation in ln(k): 41.893897822517765"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R +Total Standard Deviation in ln(k): 41.893897822517765""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R +Total Standard Deviation in ln(k): 41.893897822517765 +""", +) + +entry( + index = 28, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O", + kinetics = ArrheniusBM(A=(6.55098e+07,'m^3/(mol*s)'), n=-0.354233, w0=(212550,'J/mol'), E0=(-4137.68,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.14028945735713552, var=0.07386226843174754, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O + Total Standard Deviation in ln(k): 0.8973252280263948"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O +Total Standard Deviation in ln(k): 0.8973252280263948""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O +Total Standard Deviation in ln(k): 0.8973252280263948 +""", +) + +entry( + index = 29, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O", + kinetics = ArrheniusBM(A=(2186.05,'m^3/(mol*s)'), n=1.55089, w0=(264906,'J/mol'), E0=(19507,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.008851399794162208, var=0.28773210831891893, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O + Total Standard Deviation in ln(k): 1.0975929514282303"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O +Total Standard Deviation in ln(k): 1.0975929514282303""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O +Total Standard Deviation in ln(k): 1.0975929514282303 +""", +) + +entry( + index = 30, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_3R->Br", + kinetics = ArrheniusBM(A=(3.48226e+08,'m^3/(mol*s)'), n=-0.558288, w0=(212550,'J/mol'), E0=(13124.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_3R->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_3R->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_3R->Br +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_3R->Br +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 31, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br", + kinetics = ArrheniusBM(A=(5.1331e+08,'m^3/(mol*s)'), n=-0.875041, w0=(269675,'J/mol'), E0=(21176.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.36665426589522254, var=1.806477459471323, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br + Total Standard Deviation in ln(k): 3.6157113178332505"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br +Total Standard Deviation in ln(k): 3.6157113178332505""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br +Total Standard Deviation in ln(k): 3.6157113178332505 +""", +) + +entry( + index = 32, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(0.078788,'m^3/(mol*s)'), n=1.96376, w0=(323500,'J/mol'), E0=(49274.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_4R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 33, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(14.6313,'m^3/(mol*s)'), n=1.56959, w0=(323500,'J/mol'), E0=(53679.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.002119825765990429, var=4.036098048483923, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl',), comment="""BM rule fitted to 7 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl + Total Standard Deviation in ln(k): 4.032847472013547"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 4.032847472013547""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 4.032847472013547 +""", +) + +entry( + index = 34, + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(9.60134e-09,'m^3/(mol*s)'), n=4.763, w0=(323500,'J/mol'), E0=(16711.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 35, + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(8.45714e-05,'m^3/(mol*s)'), n=3.29977, w0=(323500,'J/mol'), E0=(34787.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0014948508078482965, var=10.208671995990533, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C + Total Standard Deviation in ln(k): 6.409087457700756"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C +Total Standard Deviation in ln(k): 6.409087457700756""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C +Total Standard Deviation in ln(k): 6.409087457700756 +""", +) + +entry( + index = 36, + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(0.416835,'m^3/(mol*s)'), n=1.92612, w0=(323500,'J/mol'), E0=(22788.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 37, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.524433,'m^3/(mol*s)'), n=2.49244, w0=(323500,'J/mol'), E0=(40679.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02379587517552979, var=2.253343019089903, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R + Total Standard Deviation in ln(k): 3.0691243738841116"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 3.0691243738841116""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 3.0691243738841116 +""", +) + +entry( + index = 38, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.98282e-06,'m^3/(mol*s)'), n=3.84125, w0=(323500,'J/mol'), E0=(13658.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2779741605534091, var=1.8474209462856896, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R + Total Standard Deviation in ln(k): 3.4232607322727504"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 3.4232607322727504""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 3.4232607322727504 +""", +) + +entry( + index = 39, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_3BrCO->O", + kinetics = ArrheniusBM(A=(0.000210828,'m^3/(mol*s)'), n=3.57193, w0=(260050,'J/mol'), E0=(26005,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_3BrCO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_3BrCO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_3BrCO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_3BrCO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 40, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O", + kinetics = ArrheniusBM(A=(1.0161e+24,'m^3/(mol*s)'), n=-4.89192, w0=(285000,'J/mol'), E0=(93005.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.43158434799223294, var=16.145649800435297, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O',), comment="""BM rule fitted to 19 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O + Total Standard Deviation in ln(k): 9.139739064550286"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O +Total Standard Deviation in ln(k): 9.139739064550286""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O +Total Standard Deviation in ln(k): 9.139739064550286 +""", +) + +entry( + index = 41, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0", + kinetics = ArrheniusBM(A=(5.44329e+18,'m^3/(mol*s)'), n=-3.21804, w0=(237500,'J/mol'), E0=(57087.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.300434693363986, var=40.29087132777154, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0 + Total Standard Deviation in ln(k): 21.01762355710426"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0 +Total Standard Deviation in ln(k): 21.01762355710426""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0 +Total Standard Deviation in ln(k): 21.01762355710426 +""", +) + +entry( + index = 42, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_N-1C-u0", + kinetics = ArrheniusBM(A=(5000,'m^3/(mol*s)'), n=0, w0=(237500,'J/mol'), E0=(23750,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_N-1C-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_N-1C-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_N-1C-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_N-1C-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 43, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0", + kinetics = ArrheniusBM(A=(1.50843,'m^3/(mol*s)'), n=2.02721, w0=(274084,'J/mol'), E0=(48178.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06523034992535032, var=7.592615369359121, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0',), comment="""BM rule fitted to 16 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0 + Total Standard Deviation in ln(k): 5.687882878416081"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0 +Total Standard Deviation in ln(k): 5.687882878416081""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0 +Total Standard Deviation in ln(k): 5.687882878416081 +""", +) + +entry( + index = 44, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0", + kinetics = ArrheniusBM(A=(2.40279e+25,'m^3/(mol*s)'), n=-5.31366, w0=(285000,'J/mol'), E0=(79643.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.44309165403282924, var=7.090544534240762, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0 + Total Standard Deviation in ln(k): 6.451519495892753"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0 +Total Standard Deviation in ln(k): 6.451519495892753""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0 +Total Standard Deviation in ln(k): 6.451519495892753 +""", +) + +entry( + index = 45, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-1BrO-R", + kinetics = ArrheniusBM(A=(0.00322504,'m^3/(mol*s)'), n=2.9284, w0=(260050,'J/mol'), E0=(26005,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-1BrO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-1BrO-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-1BrO-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-1BrO-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 46, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R", + kinetics = ArrheniusBM(A=(404904,'m^3/(mol*s)'), n=0.0717696, w0=(248775,'J/mol'), E0=(4810.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.501833267386881, var=0.03703918853040752, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R + Total Standard Deviation in ln(k): 1.6467102578214547"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R +Total Standard Deviation in ln(k): 1.6467102578214547""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R +Total Standard Deviation in ln(k): 1.6467102578214547 +""", +) + +entry( + index = 47, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br", + kinetics = ArrheniusBM(A=(6.14681e+08,'m^3/(mol*s)'), n=-0.527905, w0=(237500,'J/mol'), E0=(30474.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.35024040011199753, var=0.2620792632022212, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br + Total Standard Deviation in ln(k): 1.9062986186992787"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br +Total Standard Deviation in ln(k): 1.9062986186992787""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br +Total Standard Deviation in ln(k): 1.9062986186992787 +""", +) + +entry( + index = 48, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br", + kinetics = ArrheniusBM(A=(3.56665e+14,'m^3/(mol*s)'), n=-2.54977, w0=(260050,'J/mol'), E0=(-10277.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.620107419366252, var=8.027161994609964, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br + Total Standard Deviation in ln(k): 12.26304933608979"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br +Total Standard Deviation in ln(k): 12.26304933608979""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br +Total Standard Deviation in ln(k): 12.26304933608979 +""", +) + +entry( + index = 49, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O_3O-u1", + kinetics = ArrheniusBM(A=(5.55e+08,'m^3/(mol*s)'), n=-0.66, w0=(212550,'J/mol'), E0=(4523.67,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O_3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 50, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O_N-3O-u1", + kinetics = ArrheniusBM(A=(5.3e+06,'m^3/(mol*s)'), n=0, w0=(212550,'J/mol'), E0=(8723.87,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O_N-3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_3R->O_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 51, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_3BrCH->Br", + kinetics = ArrheniusBM(A=(1.62623e+09,'m^3/(mol*s)'), n=-0.659413, w0=(212550,'J/mol'), E0=(4542.98,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_3BrCH->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_3BrCH->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_3BrCH->Br +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_3BrCH->Br +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 52, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br", + kinetics = ArrheniusBM(A=(2043.57,'m^3/(mol*s)'), n=1.56114, w0=(272386,'J/mol'), E0=(35567.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0010821625097404578, var=0.28066061534160086, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br + Total Standard Deviation in ln(k): 1.064775757290886"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br +Total Standard Deviation in ln(k): 1.064775757290886""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br +Total Standard Deviation in ln(k): 1.064775757290886 +""", +) + +entry( + index = 53, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_Ext-3CHO-R", + kinetics = ArrheniusBM(A=(2.31488e+11,'m^3/(mol*s)'), n=-1.6853, w0=(260050,'J/mol'), E0=(30912,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6649700656316035, var=4.1322449448537455, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_Ext-3CHO-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_Ext-3CHO-R + Total Standard Deviation in ln(k): 5.745989290370929"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_Ext-3CHO-R +Total Standard Deviation in ln(k): 5.745989290370929""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_Ext-3CHO-R +Total Standard Deviation in ln(k): 5.745989290370929 +""", +) + +entry( + index = 54, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_3CHO->C", + kinetics = ArrheniusBM(A=(5.64233e+07,'m^3/(mol*s)'), n=-0.596289, w0=(260050,'J/mol'), E0=(15576.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_3CHO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_3CHO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_3CHO->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_3CHO->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 55, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_N-3CHO->C", + kinetics = ArrheniusBM(A=(1e+06,'m^3/(mol*s)'), n=0, w0=(298550,'J/mol'), E0=(29855,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_N-3CHO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_N-3CHO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_N-3CHO->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_N-3CHO->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 56, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C", + kinetics = ArrheniusBM(A=(3031.4,'m^3/(mol*s)'), n=1.04901, w0=(323500,'J/mol'), E0=(65422.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.027175033457041274, var=0.06963930819597611, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C + Total Standard Deviation in ln(k): 0.597313745086431"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C +Total Standard Deviation in ln(k): 0.597313745086431""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C +Total Standard Deviation in ln(k): 0.597313745086431 +""", +) + +entry( + index = 57, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C", + kinetics = ArrheniusBM(A=(15.2631,'m^3/(mol*s)'), n=1.5636, w0=(323500,'J/mol'), E0=(53695.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004147308692882553, var=4.062837855042181, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C',), comment="""BM rule fitted to 5 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C + Total Standard Deviation in ln(k): 4.051261117754709"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C +Total Standard Deviation in ln(k): 4.051261117754709""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C +Total Standard Deviation in ln(k): 4.051261117754709 +""", +) + +entry( + index = 58, + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C", + kinetics = ArrheniusBM(A=(0.279393,'m^3/(mol*s)'), n=2.26429, w0=(323500,'J/mol'), E0=(32680.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 59, + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C", + kinetics = ArrheniusBM(A=(0.00111222,'m^3/(mol*s)'), n=2.71464, w0=(323500,'J/mol'), E0=(31265.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 60, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_Sp-4R!H=1C", + kinetics = ArrheniusBM(A=(3101.16,'m^3/(mol*s)'), n=1.48308, w0=(323500,'J/mol'), E0=(56972.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.009622695723297159, var=1.4932494029440815, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_Sp-4R!H=1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_Sp-4R!H=1C + Total Standard Deviation in ln(k): 2.4739355129976532"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_Sp-4R!H=1C +Total Standard Deviation in ln(k): 2.4739355129976532""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_Sp-4R!H=1C +Total Standard Deviation in ln(k): 2.4739355129976532 +""", +) + +entry( + index = 61, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C", + kinetics = ArrheniusBM(A=(0.442907,'m^3/(mol*s)'), n=2.51403, w0=(323500,'J/mol'), E0=(40466.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.025454755193513753, var=2.2789675287757154, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C + Total Standard Deviation in ln(k): 3.0903547882854188"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C +Total Standard Deviation in ln(k): 3.0903547882854188""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C +Total Standard Deviation in ln(k): 3.0903547882854188 +""", +) + +entry( + index = 62, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(4.92797e-10,'m^3/(mol*s)'), n=5.05694, w0=(323500,'J/mol'), E0=(-5462.78,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4146126939604183, var=2.1672192650295634, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C + Total Standard Deviation in ln(k): 3.99300685255122"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 3.99300685255122""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 3.99300685255122 +""", +) + +entry( + index = 63, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(2625.75,'m^3/(mol*s)'), n=1.23946, w0=(323500,'J/mol'), E0=(33096,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 64, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1", + kinetics = ArrheniusBM(A=(0.0560495,'m^3/(mol*s)'), n=2.38609, w0=(285000,'J/mol'), E0=(48481.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03457687290715065, var=7.952258800734053, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1',), comment="""BM rule fitted to 15 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1 + Total Standard Deviation in ln(k): 5.7401792939161025"""), + rank = 11, + shortDesc = """BM rule fitted to 15 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1 +Total Standard Deviation in ln(k): 5.7401792939161025""", + longDesc = +""" +BM rule fitted to 15 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1 +Total Standard Deviation in ln(k): 5.7401792939161025 +""", +) + +entry( + index = 65, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1", + kinetics = ArrheniusBM(A=(6.29689e+24,'m^3/(mol*s)'), n=-4.84804, w0=(285000,'J/mol'), E0=(82562.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.47932563146551777, var=9.598182212950416, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1 + Total Standard Deviation in ln(k): 7.415192106999519"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1 +Total Standard Deviation in ln(k): 7.415192106999519""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1 +Total Standard Deviation in ln(k): 7.415192106999519 +""", +) + +entry( + index = 66, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R", + kinetics = ArrheniusBM(A=(9.05584e+10,'m^3/(mol*s)'), n=-0.94803, w0=(237500,'J/mol'), E0=(-35179.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.862747501434782, var=38.77831150089627, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R + Total Standard Deviation in ln(k): 22.189328953599475"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 22.189328953599475""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 22.189328953599475 +""", +) + +entry( + index = 67, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1", + kinetics = ArrheniusBM(A=(0.654647,'m^3/(mol*s)'), n=2.13443, w0=(277323,'J/mol'), E0=(47536.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0564616140369068, var=7.553205547404734, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1',), comment="""BM rule fitted to 13 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1 + Total Standard Deviation in ln(k): 5.651495970373906"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1 +Total Standard Deviation in ln(k): 5.651495970373906""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1 +Total Standard Deviation in ln(k): 5.651495970373906 +""", +) + +entry( + index = 68, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1", + kinetics = ArrheniusBM(A=(5.67642e+14,'m^3/(mol*s)'), n=-2.33379, w0=(260050,'J/mol'), E0=(29844.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.17156176802326226, var=1.0572447409880583, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1 + Total Standard Deviation in ln(k): 2.4923765819901305"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1 +Total Standard Deviation in ln(k): 2.4923765819901305""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1 +Total Standard Deviation in ln(k): 2.4923765819901305 +""", +) + +entry( + index = 69, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.72205e+13,'m^3/(mol*s)'), n=-1.72311, w0=(285000,'J/mol'), E0=(30937.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.9033957811730633, var=0.032230573830243005, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 7.654871866621272"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 7.654871866621272""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 7.654871866621272 +""", +) + +entry( + index = 70, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_4R!H->C", + kinetics = ArrheniusBM(A=(0.0291245,'m^3/(mol*s)'), n=2.69164, w0=(285000,'J/mol'), E0=(36210.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 71, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(0.0169924,'m^3/(mol*s)'), n=2.72405, w0=(285000,'J/mol'), E0=(41346.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 72, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R_1BrO->Br", + kinetics = ArrheniusBM(A=(605000,'m^3/(mol*s)'), n=0, w0=(237500,'J/mol'), E0=(26474.9,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R_1BrO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R_1BrO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R_1BrO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R_1BrO->Br +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 73, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R_N-1BrO->Br", + kinetics = ArrheniusBM(A=(714.922,'m^3/(mol*s)'), n=0.905401, w0=(260050,'J/mol'), E0=(17266.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R_N-1BrO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R_N-1BrO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R_N-1BrO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_Ext-3R-R_N-1BrO->Br +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 74, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br_Sp-4R!H-3R", + kinetics = ArrheniusBM(A=(7.85e+06,'m^3/(mol*s)'), n=0, w0=(237500,'J/mol'), E0=(23750,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br_Sp-4R!H-3R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br_Sp-4R!H-3R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br_Sp-4R!H-3R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br_Sp-4R!H-3R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 75, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br_N-Sp-4R!H-3R", + kinetics = ArrheniusBM(A=(1.2e+07,'m^3/(mol*s)'), n=0, w0=(237500,'J/mol'), E0=(23750,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br_N-Sp-4R!H-3R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br_N-Sp-4R!H-3R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br_N-Sp-4R!H-3R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_1BrO->Br_N-Sp-4R!H-3R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 76, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br_Sp-4R!H-3R", + kinetics = ArrheniusBM(A=(36181.1,'m^3/(mol*s)'), n=0.525658, w0=(260050,'J/mol'), E0=(18554,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br_Sp-4R!H-3R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br_Sp-4R!H-3R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br_Sp-4R!H-3R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br_Sp-4R!H-3R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 77, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br_N-Sp-4R!H-3R", + kinetics = ArrheniusBM(A=(15049.5,'m^3/(mol*s)'), n=0.392587, w0=(260050,'J/mol'), E0=(26005,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br_N-Sp-4R!H-3R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br_N-Sp-4R!H-3R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br_N-Sp-4R!H-3R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_Ext-3R-R_N-1BrO->Br_N-Sp-4R!H-3R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 78, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1", + kinetics = ArrheniusBM(A=(1599.05,'m^3/(mol*s)'), n=1.59584, w0=(278200,'J/mol'), E0=(39348.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.007099861095785292, var=0.26475779085756607, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1 + Total Standard Deviation in ln(k): 1.049367660956376"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1 +Total Standard Deviation in ln(k): 1.049367660956376""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1 +Total Standard Deviation in ln(k): 1.049367660956376 +""", +) + +entry( + index = 79, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_N-3CH-u1", + kinetics = ArrheniusBM(A=(194.627,'m^3/(mol*s)'), n=0.434377, w0=(237500,'J/mol'), E0=(23750,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_N-3CH-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_N-3CH-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_N-3CH-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_N-3CH-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 80, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_Ext-3CHO-R_Ext-3CHO-R", + kinetics = ArrheniusBM(A=(14427.7,'m^3/(mol*s)'), n=0.346526, w0=(260050,'J/mol'), E0=(13273,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_Ext-3CHO-R_Ext-3CHO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_Ext-3CHO-R_Ext-3CHO-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_Ext-3CHO-R_Ext-3CHO-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_N-1BrO-u0_N-3R->Br_Ext-3CHO-R_Ext-3CHO-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 81, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.26163e-08,'m^3/(mol*s)'), n=4.50616, w0=(323500,'J/mol'), E0=(46576.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 82, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.000140279,'m^3/(mol*s)'), n=2.93707, w0=(323500,'J/mol'), E0=(29605.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 83, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-4BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.00446386,'m^3/(mol*s)'), n=2.50706, w0=(323500,'J/mol'), E0=(44546.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.002369357643453439, var=4.8899952222988965, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-4BrCFINOPSSi-R + Total Standard Deviation in ln(k): 4.439090711452324"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 4.439090711452324""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 4.439090711452324 +""", +) + +entry( + index = 84, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(3e+08,'m^3/(mol*s)'), n=0, w0=(323500,'J/mol'), E0=(72923.7,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 85, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(2.30963,'m^3/(mol*s)'), n=2.22053, w0=(323500,'J/mol'), E0=(39600.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0005452558867692863, var=11.080192570090098, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R + Total Standard Deviation in ln(k): 6.674516248090655"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R +Total Standard Deviation in ln(k): 6.674516248090655""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R +Total Standard Deviation in ln(k): 6.674516248090655 +""", +) + +entry( + index = 86, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->C", + kinetics = ArrheniusBM(A=(416.64,'m^3/(mol*s)'), n=1.75119, w0=(323500,'J/mol'), E0=(48282.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.10056140288087342, var=0.020642194789598986, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->C + Total Standard Deviation in ln(k): 0.540694985061601"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->C +Total Standard Deviation in ln(k): 0.540694985061601""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->C +Total Standard Deviation in ln(k): 0.540694985061601 +""", +) + +entry( + index = 87, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->C", + kinetics = ArrheniusBM(A=(589.737,'m^3/(mol*s)'), n=1.62414, w0=(323500,'J/mol'), E0=(53829.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04709975495970357, var=0.015864758780953222, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->C + Total Standard Deviation in ln(k): 0.37084826953301403"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->C +Total Standard Deviation in ln(k): 0.37084826953301403""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->C +Total Standard Deviation in ln(k): 0.37084826953301403 +""", +) + +entry( + index = 88, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(379.761,'m^3/(mol*s)'), n=1.67816, w0=(323500,'J/mol'), E0=(33799.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 89, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C", + kinetics = ArrheniusBM(A=(197.056,'m^3/(mol*s)'), n=1.64084, w0=(323500,'J/mol'), E0=(41284.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 90, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C", + kinetics = ArrheniusBM(A=(149.752,'m^3/(mol*s)'), n=1.64303, w0=(323500,'J/mol'), E0=(44257.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 91, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C", + kinetics = ArrheniusBM(A=(3.09281e-17,'m^3/(mol*s)'), n=7.04013, w0=(285000,'J/mol'), E0=(11705.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.22791499898342404, var=6.891868351476702, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C + Total Standard Deviation in ln(k): 5.835555087067116"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C +Total Standard Deviation in ln(k): 5.835555087067116""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C +Total Standard Deviation in ln(k): 5.835555087067116 +""", +) + +entry( + index = 92, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C", + kinetics = ArrheniusBM(A=(0.0189487,'m^3/(mol*s)'), n=2.2286, w0=(285000,'J/mol'), E0=(49348,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07783696773675657, var=0.8093799884091178, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C + Total Standard Deviation in ln(k): 1.9991411753887938"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C +Total Standard Deviation in ln(k): 1.9991411753887938""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C +Total Standard Deviation in ln(k): 1.9991411753887938 +""", +) + +entry( + index = 93, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R", + kinetics = ArrheniusBM(A=(6.81642e+09,'m^3/(mol*s)'), n=-0.384812, w0=(285000,'J/mol'), E0=(10060.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.224791795219166, var=2.745708217015127, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R + Total Standard Deviation in ln(k): 13.936936607002513"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R +Total Standard Deviation in ln(k): 13.936936607002513""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R +Total Standard Deviation in ln(k): 13.936936607002513 +""", +) + +entry( + index = 94, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_4R!H->C", + kinetics = ArrheniusBM(A=(0.0016727,'m^3/(mol*s)'), n=3.33083, w0=(285000,'J/mol'), E0=(30341.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 95, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_N-4R!H->C", + kinetics = ArrheniusBM(A=(5.11215e-06,'m^3/(mol*s)'), n=3.81141, w0=(285000,'J/mol'), E0=(31398.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 96, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(6.17067e+10,'m^3/(mol*s)'), n=-0.977887, w0=(237500,'J/mol'), E0=(20947.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.10249654351863134, var=16.137870525755368, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_Sp-4R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_Sp-4R!H-1C + Total Standard Deviation in ln(k): 8.310944440337074"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 8.310944440337074""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 8.310944440337074 +""", +) + +entry( + index = 97, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_N-Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(7.0092e+09,'m^3/(mol*s)'), n=-0.392, w0=(237500,'J/mol'), E0=(23750,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_N-Sp-4R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_N-Sp-4R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 98, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C", + kinetics = ArrheniusBM(A=(0.0406861,'m^3/(mol*s)'), n=2.49114, w0=(285000,'J/mol'), E0=(45172.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05074452052252661, var=7.714017129843122, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C + Total Standard Deviation in ln(k): 5.695473952154746"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C +Total Standard Deviation in ln(k): 5.695473952154746""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C +Total Standard Deviation in ln(k): 5.695473952154746 +""", +) + +entry( + index = 99, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C", + kinetics = ArrheniusBM(A=(9.70803e+15,'m^3/(mol*s)'), n=-2.72939, w0=(260050,'J/mol'), E0=(12554.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.15162387217802184, var=4.830882796507803, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C + Total Standard Deviation in ln(k): 4.7872257202216"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C +Total Standard Deviation in ln(k): 4.7872257202216""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C +Total Standard Deviation in ln(k): 4.7872257202216 +""", +) + +entry( + index = 100, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1_Ext-1C-R", + kinetics = ArrheniusBM(A=(5.73534e+13,'m^3/(mol*s)'), n=-2.04678, w0=(260050,'J/mol'), E0=(28382.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.17791686282955063, var=2.133483104549346, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1_Ext-1C-R + Total Standard Deviation in ln(k): 3.3752330724117763"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1_Ext-1C-R +Total Standard Deviation in ln(k): 3.3752330724117763""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1_Ext-1C-R +Total Standard Deviation in ln(k): 3.3752330724117763 +""", +) + +entry( + index = 101, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->C", + kinetics = ArrheniusBM(A=(0.0244505,'m^3/(mol*s)'), n=2.62586, w0=(285000,'J/mol'), E0=(22089.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 102, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(0.0741868,'m^3/(mol*s)'), n=2.6667, w0=(285000,'J/mol'), E0=(21687.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_N-1C-u0_Ext-1C-R_Ext-1C-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 103, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C", + kinetics = ArrheniusBM(A=(3.18672e-33,'m^3/(mol*s)'), n=11.5496, w0=(248775,'J/mol'), E0=(-28447.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7937728146942329, var=0.4265297382842621, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C + Total Standard Deviation in ln(k): 5.816244199096479"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C +Total Standard Deviation in ln(k): 5.816244199096479""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C +Total Standard Deviation in ln(k): 5.816244199096479 +""", +) + +entry( + index = 104, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C", + kinetics = ArrheniusBM(A=(1351.55,'m^3/(mol*s)'), n=1.62054, w0=(292912,'J/mol'), E0=(29291.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.006954391262830947, var=0.22462875505850005, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C + Total Standard Deviation in ln(k): 0.9676178574617904"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C +Total Standard Deviation in ln(k): 0.9676178574617904""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C +Total Standard Deviation in ln(k): 0.9676178574617904 +""", +) + +entry( + index = 105, + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-4BrCFINOPSSi-R_Ext-4BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.315343,'m^3/(mol*s)'), n=2.015, w0=(323500,'J/mol'), E0=(44975.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-4BrCFINOPSSi-R_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-4BrCFINOPSSi-R_Ext-4BrCFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-4BrCFINOPSSi-R_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-4BrCFINOPSSi-R_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 106, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(650.121,'m^3/(mol*s)'), n=1.74726, w0=(323500,'J/mol'), E0=(50950.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 107, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(20,'m^3/(mol*s)'), n=2.01, w0=(323500,'J/mol'), E0=(45391.5,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_3R->H_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 108, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(7.6133e+20,'m^3/(mol*s)'), n=-4.19698, w0=(285000,'J/mol'), E0=(51681.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.26177186979103667, var=11.765593738400979, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 7.534162313222643"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 7.534162313222643""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 7.534162313222643 +""", +) + +entry( + index = 109, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.000580939,'m^3/(mol*s)'), n=3.14565, w0=(285000,'J/mol'), E0=(61278,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 110, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC", + kinetics = ArrheniusBM(A=(88.2817,'m^3/(mol*s)'), n=1.57598, w0=(285000,'J/mol'), E0=(48272.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6615732560133369, var=13.901923111760915, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC + Total Standard Deviation in ln(k): 9.136955785631626"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC +Total Standard Deviation in ln(k): 9.136955785631626""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC +Total Standard Deviation in ln(k): 9.136955785631626 +""", +) + +entry( + index = 111, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_N-Sp-4C-3BrC", + kinetics = ArrheniusBM(A=(199360,'m^3/(mol*s)'), n=0.43, w0=(285000,'J/mol'), E0=(13954.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_N-Sp-4C-3BrC',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_N-Sp-4C-3BrC + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_N-Sp-4C-3BrC +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_N-Sp-4C-3BrC +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 112, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.4672e+20,'m^3/(mol*s)'), n=-3.95507, w0=(285000,'J/mol'), E0=(53266.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.5478732376713488, var=8.64553765638748, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 7.271147641481283"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 7.271147641481283""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 7.271147641481283 +""", +) + +entry( + index = 113, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-3BrC-R", + kinetics = ArrheniusBM(A=(7.87004e-05,'m^3/(mol*s)'), n=2.99281, w0=(285000,'J/mol'), E0=(30132.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-3BrC-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-3BrC-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-3BrC-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-3BrC-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 114, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_4ClFO->O", + kinetics = ArrheniusBM(A=(0.00466139,'m^3/(mol*s)'), n=2.28217, w0=(285000,'J/mol'), E0=(42042.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_4ClFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_4ClFO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_4ClFO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_4ClFO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 115, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_N-4ClFO->O", + kinetics = ArrheniusBM(A=(4.78928e-05,'m^3/(mol*s)'), n=3.07717, w0=(285000,'J/mol'), E0=(48212.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_N-4ClFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_N-4ClFO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_N-4ClFO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_N-4ClFO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 116, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R_4R!H->C", + kinetics = ArrheniusBM(A=(2.26825e-05,'m^3/(mol*s)'), n=3.63549, w0=(285000,'J/mol'), E0=(22104.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 117, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(7.59768e-11,'m^3/(mol*s)'), n=5.76728, w0=(285000,'J/mol'), E0=(21705.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_N-3BrC-u1_Ext-3BrC-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 118, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.47962e+10,'m^3/(mol*s)'), n=-0.904814, w0=(237500,'J/mol'), E0=(40176.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_3BrCO->Br_1C-u0_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 119, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C", + kinetics = ArrheniusBM(A=(1.10422e-15,'m^3/(mol*s)'), n=6.60336, w0=(285000,'J/mol'), E0=(11981.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3003257929896403, var=11.630247168153922, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C + Total Standard Deviation in ln(k): 7.591365163196117"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C +Total Standard Deviation in ln(k): 7.591365163196117""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C +Total Standard Deviation in ln(k): 7.591365163196117 +""", +) + +entry( + index = 120, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(8.60743,'m^3/(mol*s)'), n=1.5908, w0=(285000,'J/mol'), E0=(52070.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0014657358142244124, var=14.566901020932242, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C + Total Standard Deviation in ln(k): 7.655076894405451"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C +Total Standard Deviation in ln(k): 7.655076894405451""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C +Total Standard Deviation in ln(k): 7.655076894405451 +""", +) + +entry( + index = 121, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.36984e+14,'m^3/(mol*s)'), n=-2.31423, w0=(260050,'J/mol'), E0=(22556.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3868159133422941, var=6.7048020287619075, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R + Total Standard Deviation in ln(k): 6.162886610619992"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R +Total Standard Deviation in ln(k): 6.162886610619992""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R +Total Standard Deviation in ln(k): 6.162886610619992 +""", +) + +entry( + index = 122, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(9e+06,'m^3/(mol*s)'), n=0, w0=(260050,'J/mol'), E0=(16433.5,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_N-3CO-u1_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 123, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C_1BrO->Br", + kinetics = ArrheniusBM(A=(6.05e+06,'m^3/(mol*s)'), n=0, w0=(237500,'J/mol'), E0=(23750,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C_1BrO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C_1BrO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C_1BrO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C_1BrO->Br +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 124, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C_N-1BrO->Br", + kinetics = ArrheniusBM(A=(2.5163e+06,'m^3/(mol*s)'), n=-0.0374132, w0=(260050,'J/mol'), E0=(19503.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C_N-1BrO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C_N-1BrO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C_N-1BrO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_3CH->C_N-1BrO->Br +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 125, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_Ext-1BrO-R", + kinetics = ArrheniusBM(A=(1309.58,'m^3/(mol*s)'), n=1.62557, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05630419466203027, var=0.3152507178383666, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_Ext-1BrO-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_Ext-1BrO-R + Total Standard Deviation in ln(k): 1.2670702803684868"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_Ext-1BrO-R +Total Standard Deviation in ln(k): 1.2670702803684868""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_Ext-1BrO-R +Total Standard Deviation in ln(k): 1.2670702803684868 +""", +) + +entry( + index = 126, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_1BrO->Br", + kinetics = ArrheniusBM(A=(114000,'m^3/(mol*s)'), n=1, w0=(276000,'J/mol'), E0=(27600,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_1BrO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_1BrO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_1BrO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_1BrO->Br +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 127, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_N-1BrO->Br", + kinetics = ArrheniusBM(A=(3e+07,'m^3/(mol*s)'), n=0, w0=(298550,'J/mol'), E0=(29855,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_N-1BrO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_N-1BrO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_N-1BrO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_N-1BrO->Br +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 128, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_Sp-4C=3BrBrCC", + kinetics = ArrheniusBM(A=(4.19028e+07,'m^3/(mol*s)'), n=-0.141367, w0=(285000,'J/mol'), E0=(17856.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8717020469262368, var=0.6884750486105978, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_Sp-4C=3BrBrCC',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_Sp-4C=3BrBrCC + Total Standard Deviation in ln(k): 3.853622981344778"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_Sp-4C=3BrBrCC +Total Standard Deviation in ln(k): 3.853622981344778""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_Sp-4C=3BrBrCC +Total Standard Deviation in ln(k): 3.853622981344778 +""", +) + +entry( + index = 129, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_N-Sp-4C=3BrBrCC", + kinetics = ArrheniusBM(A=(2.53042e+07,'m^3/(mol*s)'), n=-0.379744, w0=(285000,'J/mol'), E0=(33653.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_N-Sp-4C=3BrBrCC',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_N-Sp-4C=3BrBrCC + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_N-Sp-4C=3BrBrCC +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_N-Sp-4C=3BrBrCC +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 130, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R", + kinetics = ArrheniusBM(A=(1.33708e-11,'m^3/(mol*s)'), n=5.36122, w0=(285000,'J/mol'), E0=(-1846.41,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1710217051851192, var=2.846816501450424, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R + Total Standard Deviation in ln(k): 3.8121943762452886"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R +Total Standard Deviation in ln(k): 3.8121943762452886""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R +Total Standard Deviation in ln(k): 3.8121943762452886 +""", +) + +entry( + index = 131, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1e+07,'m^3/(mol*s)'), n=0, w0=(285000,'J/mol'), E0=(19506.1,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 132, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_Sp-5R!H-1C", + kinetics = ArrheniusBM(A=(1e+06,'m^3/(mol*s)'), n=0, w0=(285000,'J/mol'), E0=(30464.4,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_Sp-5R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_Sp-5R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_Sp-5R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_Sp-5R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 133, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_N-Sp-5R!H-1C", + kinetics = ArrheniusBM(A=(2e+06,'m^3/(mol*s)'), n=0, w0=(285000,'J/mol'), E0=(12337.3,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_N-Sp-5R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_N-Sp-5R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_N-Sp-5R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_N-4R!H->C_Ext-1C-R_N-Sp-5R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 134, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.000149886,'m^3/(mol*s)'), n=3.33856, w0=(285000,'J/mol'), E0=(24310.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0550525557927264, var=0.09694733431833993, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 0.7625246733983523"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 0.7625246733983523""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 0.7625246733983523 +""", +) + +entry( + index = 135, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Sp-4C-1C", + kinetics = ArrheniusBM(A=(0.000210316,'m^3/(mol*s)'), n=3.19938, w0=(285000,'J/mol'), E0=(47148.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.844872009599926, var=47.9134940114136, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Sp-4C-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Sp-4C-1C + Total Standard Deviation in ln(k): 26.049736020083678"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Sp-4C-1C +Total Standard Deviation in ln(k): 26.049736020083678""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Sp-4C-1C +Total Standard Deviation in ln(k): 26.049736020083678 +""", +) + +entry( + index = 136, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_N-Sp-4C-1C", + kinetics = ArrheniusBM(A=(0.0027578,'m^3/(mol*s)'), n=2.96417, w0=(285000,'J/mol'), E0=(61782.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=5.866080928170888, var=73.32726907885305, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_N-Sp-4C-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_N-Sp-4C-1C + Total Standard Deviation in ln(k): 31.905712512663456"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_N-Sp-4C-1C +Total Standard Deviation in ln(k): 31.905712512663456""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_N-Sp-4C-1C +Total Standard Deviation in ln(k): 31.905712512663456 +""", +) + +entry( + index = 137, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_4BrClFINOPSSi->O", + kinetics = ArrheniusBM(A=(0.2494,'m^3/(mol*s)'), n=1.79792, w0=(285000,'J/mol'), E0=(46194.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_4BrClFINOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_4BrClFINOPSSi->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_4BrClFINOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_4BrClFINOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 138, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_N-4BrClFINOPSSi->O", + kinetics = ArrheniusBM(A=(0.001655,'m^3/(mol*s)'), n=2.95855, w0=(285000,'J/mol'), E0=(48628.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07552110482532208, var=0.016378413885094627, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_N-4BrClFINOPSSi->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_N-4BrClFINOPSSi->O + Total Standard Deviation in ln(k): 0.44631386099303993"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_N-4BrClFINOPSSi->O +Total Standard Deviation in ln(k): 0.44631386099303993""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_N-4BrClFINOPSSi->O +Total Standard Deviation in ln(k): 0.44631386099303993 +""", +) + +entry( + index = 139, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(1.21171e+18,'m^3/(mol*s)'), n=-3.29495, w0=(260050,'J/mol'), E0=(38505.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.9997402495321025, var=6.797480512557644, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_Sp-4R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_Sp-4R!H-1C + Total Standard Deviation in ln(k): 7.738651113520571"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 7.738651113520571""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 7.738651113520571 +""", +) + +entry( + index = 140, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_N-Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(3e+06,'m^3/(mol*s)'), n=0, w0=(260050,'J/mol'), E0=(26005,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_N-Sp-4R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_N-Sp-4R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 141, + label = "Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_Ext-1BrO-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(1823.35,'m^3/(mol*s)'), n=1.55333, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_Ext-1BrO-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_Ext-1BrO-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_Ext-1BrO-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-1BrCClFINOPSSi->C_1BrO-u0_N-3R->O_N-3BrCH->Br_3CH-u1_N-3CH->C_Ext-1BrO-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 142, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_Sp-4C=3BrBrCC_Ext-3BrC-R", + kinetics = ArrheniusBM(A=(0.000107482,'m^3/(mol*s)'), n=3.57909, w0=(285000,'J/mol'), E0=(8040.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_Sp-4C=3BrBrCC_Ext-3BrC-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_Sp-4C=3BrBrCC_Ext-3BrC-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_Sp-4C=3BrBrCC_Ext-3BrC-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Ext-1C-R_Sp-4C=3BrBrCC_Ext-3BrC-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 143, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R_5R!H->C", + kinetics = ArrheniusBM(A=(0.00230719,'m^3/(mol*s)'), n=2.96161, w0=(285000,'J/mol'), E0=(37850.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 144, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(4.68481e-07,'m^3/(mol*s)'), n=3.98461, w0=(285000,'J/mol'), E0=(13071.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_Ext-3BrCO-R_N-3BrCO->O_3BrC-u1_4R!H->C_Sp-4C-3BrC_Ext-3BrC-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 145, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R_Sp-4C=1C", + kinetics = ArrheniusBM(A=(0.0713601,'m^3/(mol*s)'), n=2.71607, w0=(285000,'J/mol'), E0=(40112,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R_Sp-4C=1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R_Sp-4C=1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R_Sp-4C=1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R_Sp-4C=1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 146, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R_N-Sp-4C=1C", + kinetics = ArrheniusBM(A=(0.00808906,'m^3/(mol*s)'), n=2.74525, w0=(285000,'J/mol'), E0=(24580.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R_N-Sp-4C=1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R_N-Sp-4C=1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R_N-Sp-4C=1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_Ext-1C-R_N-Sp-4C=1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 147, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_N-Sp-4C-1C_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.00684122,'m^3/(mol*s)'), n=2.86155, w0=(285000,'J/mol'), E0=(63747.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_N-Sp-4C-1C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_N-Sp-4C-1C_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_N-Sp-4C-1C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_4R!H->C_N-Sp-4C-1C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 148, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_N-4BrClFINOPSSi->O_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.277,'m^3/(mol*s)'), n=2.05, w0=(285000,'J/mol'), E0=(38148.5,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_N-4BrClFINOPSSi->O_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_N-4BrClFINOPSSi->O_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_N-4BrClFINOPSSi->O_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_3CO->C_Ext-1C-R_N-4R!H->C_N-4BrClFINOPSSi->O_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 149, + label = "Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(1e+07,'m^3/(mol*s)'), n=0, w0=(260050,'J/mol'), E0=(22978,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R->H_1BrCClFINOPSSi->C_N-3R->H_N-3BrCO->Br_1C-u0_3CO-u1_N-3CO->C_Ext-1C-R_Sp-4R!H-1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Br_Abstraction/training/dictionary.txt b/input/kinetics/families/Br_Abstraction/training/dictionary.txt new file mode 100644 index 0000000000..bee95c313c --- /dev/null +++ b/input/kinetics/families/Br_Abstraction/training/dictionary.txt @@ -0,0 +1,529 @@ +CH3 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C2H5BrO +1 *2 Br u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +C2H5O +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CH3Br +1 *2 Br u0 p3 c0 {2,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +H +multiplicity 2 +1 *3 H u1 p0 c0 + +C2H3BrO +1 *2 Br u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C2H3O +multiplicity 2 +1 *1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +BrH +1 *2 Br u0 p3 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} + +C3H5Br +1 *2 Br u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C3H5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH2BrO +multiplicity 2 +1 *2 Br u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +CH2O +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u2 p0 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C2H5Br +1 *2 Br u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CH3BrO +1 *2 Br u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH3O +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2BrCl +1 *2 Br u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CH2Cl +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C2H4Br +multiplicity 2 +1 *2 Br u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H4 +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u2 p0 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH2BrO2 +multiplicity 2 +1 *2 Br u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,S} {6,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH2O2 +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 *1 C u2 p0 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C3H3Br +1 *2 Br u0 p3 c0 {3,S} +2 C u0 p0 c0 {4,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {7,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C3H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C2H2Br +multiplicity 2 +1 *2 Br u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H2 +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +BrHO2 +1 *2 Br u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 *3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} + +C2H4BrO +multiplicity 2 +1 *2 Br u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +C2H4O +multiplicity 3 +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u2 p0 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +C4H9Br +1 *2 Br u0 p3 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +CH2Br +multiplicity 2 +1 *2 Br u0 p3 c0 {2,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH2 +multiplicity 3 +1 *1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3Br-2 +1 *2 Br u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH3-2 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C3H7Br +1 *2 Br u0 p3 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C3H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CH3BrO-2 +1 *2 Br u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +CH3O-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +Br2 +1 *1 Br u0 p3 c0 {2,S} +2 *2 Br u0 p3 c0 {1,S} + +Br +multiplicity 2 +1 *1 Br u1 p3 c0 + +C2H3Br +1 *2 Br u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H3-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H3Br-2 +1 *2 Br u0 p3 c0 {2,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H5Br-2 +1 *2 Br u0 p3 c0 {2,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CBrF3 +1 *2 Br u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} + +CF3-2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} + +CBrF3-2 +1 *2 Br u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 *3 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +O +multiplicity 3 +1 *3 O u2 p2 c0 + +BrO +multiplicity 2 +1 *2 Br u0 p3 c0 {2,S} +2 *3 O u1 p2 c0 {1,S} + +BrO-2 +multiplicity 2 +1 *2 Br u0 p3 c0 {2,S} +2 *1 O u1 p2 c0 {1,S} + +O-2 +multiplicity 3 +1 *1 O u2 p2 c0 + +HO +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +BrHO +1 *2 Br u0 p3 c0 {2,S} +2 *3 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +BrHO-2 +1 *2 Br u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +HO-2 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +Br-2 +multiplicity 2 +1 *3 Br u1 p3 c0 + +Br2-2 +1 *3 Br u0 p3 c0 {2,S} +2 *2 Br u0 p3 c0 {1,S} + +CH2-2 +multiplicity 3 +1 *3 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +BrH-2 +1 *2 Br u0 p3 c0 {2,S} +2 *1 H u0 p0 c0 {1,S} + +CH2Br-2 +multiplicity 2 +1 *2 Br u0 p3 c0 {2,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +H-2 +multiplicity 2 +1 *1 H u1 p0 c0 + +C3H2BrF3 +1 *2 Br u0 p3 c0 {6,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +C3H2F3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 *1 C u1 p0 c0 {4,S} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Br_Abstraction/training/reactions.py b/input/kinetics/families/Br_Abstraction/training/reactions.py new file mode 100644 index 0000000000..c61226e8ab --- /dev/null +++ b/input/kinetics/families/Br_Abstraction/training/reactions.py @@ -0,0 +1,704 @@ +entry( + index = 1, + label = "CH3 + C2H5BrO <=> C2H5O + CH3Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8089.06,'cm^3/(mol*s)'), n=2.74525, Ea=(36.8683,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.10307, dn = +|- 0.0128876, dEa = +|- 0.0701337 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [CH3] + CC(O)Br <=> CBr + C[CH]O +""", +) + +entry( + index = 2, + label = "H + C2H3BrO <=> C2H3O + BrH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.82335e+09,'cm^3/(mol*s)'), n=1.55333, Ea=(-0.0243267,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0154, dn = +|- 0.00200734, dEa = +|- 0.0109239 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [H] + CDCOBr <=> Br + CDC[O] +""", +) + +entry( + index = 3, + label = "CH3 + C3H5Br <=> C3H5 + CH3Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(71360.1,'cm^3/(mol*s)'), n=2.71607, Ea=(61.4249,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.11667, dn = +|- 0.0144981, dEa = +|- 0.078898 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [CH3] + CDC(C)Br <=> CBr + CD[C]C +""", +) + +entry( + index = 4, + label = "H + CH2BrO <=> CH2O + BrH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.49752e+08,'cm^3/(mol*s)'), n=1.64303, Ea=(27.2099,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05278, dn = +|- 0.006758, dEa = +|- 0.0367768 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [H] + O[CH]Br <=> Br + [CH]O +""", +) + +entry( + index = 5, + label = "H + C2H5Br <=> C2H5 + BrH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.76566e+08,'cm^3/(mol*s)'), n=1.75589, Ea=(20.6213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0915, dn = +|- 0.0115027, dEa = +|- 0.0625972 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [H] + CCBr <=> Br + C[CH2] +""", +) + +entry( + index = 6, + label = "H + CH3BrO <=> CH3O + BrH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.70556e+09,'cm^3/(mol*s)'), n=1.56225, Ea=(0.960606,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.01989, dn = +|- 0.00258766, dEa = +|- 0.0140819 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [H] + COBr <=> Br + C[O] +""", +) + +entry( + index = 7, + label = "CH3 + C2H5Br <=> C2H5 + CH3Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4119.56,'cm^3/(mol*s)'), n=2.84445, Ea=(49.4922,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07651, dn = +|- 0.00968622, dEa = +|- 0.052712 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [CH3] + CCBr <=> CBr + C[CH2] +""", +) + +entry( + index = 8, + label = "H + CH2BrCl <=> CH2Cl + BrH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.71066e+08,'cm^3/(mol*s)'), n=1.71693, Ea=(17.9864,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08099, dn = +|- 0.0102314, dEa = +|- 0.055679 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [H] + ClCBr <=> Br + [CH2]Cl +""", +) + +entry( + index = 9, + label = "CH3 + CH2BrCl <=> CH2Cl + CH3Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5568.38,'cm^3/(mol*s)'), n=2.8146, Ea=(38.4395,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07781, dn = +|- 0.00984477, dEa = +|- 0.0535749 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [CH3] + ClCBr <=> CBr + [CH2]Cl +""", +) + +entry( + index = 10, + label = "CH3 + CH2BrO <=> CH2O + CH3Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(16992.4,'cm^3/(mol*s)'), n=2.72405, Ea=(61.5439,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.10261, dn = +|- 0.012833, dEa = +|- 0.0698367 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [CH3] + O[CH]Br <=> CBr + [CH]O +""", +) + +entry( + index = 11, + label = "H + C2H4Br <=> C2H4 + BrH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.97056e+08,'cm^3/(mol*s)'), n=1.64084, Ea=(25.8924,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04947, dn = +|- 0.0063437, dEa = +|- 0.0345222 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [H] + C[CH]Br <=> Br + [CH]C +""", +) + +entry( + index = 12, + label = "H + CH2BrO2 <=> CH2O2 + BrH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.79761e+08,'cm^3/(mol*s)'), n=1.67816, Ea=(44.0004,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06021, dn = +|- 0.00768142, dEa = +|- 0.041802 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [H] + O[C](O)Br <=> Br + O[C]O +""", +) + +entry( + index = 13, + label = "CH3 + C3H3Br <=> C3H3 + CH3Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6841.22,'cm^3/(mol*s)'), n=2.86155, Ea=(40.7809,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0622, dn = +|- 0.0079277, dEa = +|- 0.0431423 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [CH3] + CDCDCBr <=> CBr + C#C[CH2] +""", +) + +entry( + index = 14, + label = "H + C2H2Br <=> C2H2 + BrH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.62575e+09,'cm^3/(mol*s)'), n=1.23946, Ea=(58.7276,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07686, dn = +|- 0.0097281, dEa = +|- 0.05294 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [H] + CD[C]Br <=> Br + [C]DC +""", +) + +entry( + index = 15, + label = "CH3 + C2H4Br <=> C2H4 + CH3Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(29124.5,'cm^3/(mol*s)'), n=2.69164, Ea=(59.2465,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12363, dn = +|- 0.0153138, dEa = +|- 0.0833369 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [CH3] + C[CH]Br <=> CBr + [CH]C +""", +) + +entry( + index = 16, + label = "CH3 + CH2BrO2 <=> CH2O2 + CH3Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(74186.8,'cm^3/(mol*s)'), n=2.6667, Ea=(80.1698,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12924, dn = +|- 0.0159688, dEa = +|- 0.0869015 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [CH3] + O[C](O)Br <=> CBr + O[C]O +""", +) + +entry( + index = 17, + label = "HO2 + C3H3Br <=> C3H3 + BrHO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(210.828,'cm^3/(mol*s)'), n=3.57193, Ea=(193.483,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14844, dn = +|- 0.0181835, dEa = +|- 0.0989539 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [O]O + CDCDCBr <=> OOBr + C#C[CH2] +""", +) + +entry( + index = 18, + label = "CH3 + C2H4BrO <=> C2H4O + CH3Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(24450.5,'cm^3/(mol*s)'), n=2.62586, Ea=(61.1657,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.13841, dn = +|- 0.017031, dEa = +|- 0.0926819 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [CH3] + C[C](O)Br <=> CBr + C[C]O +""", +) + +entry( + index = 19, + label = "H + C4H9Br <=> C4H9 + BrH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.50121e+08,'cm^3/(mol*s)'), n=1.74726, Ea=(21.8677,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09108, dn = +|- 0.0114517, dEa = +|- 0.0623198 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [H] + CC(C)CBr <=> Br + [CH2]C(C)C +""", +) + +entry( + index = 20, + label = "H + CH2Br <=> CH2 + BrH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.31114e+08,'cm^3/(mol*s)'), n=1.65061, Ea=(29.6674,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05137, dn = +|- 0.00658102, dEa = +|- 0.0358136 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [H] + [CH2]Br <=> Br + [CH2] +""", +) + +entry( + index = 21, + label = "H + CH3Br-2 <=> CH3-2 + BrH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.05119e+08,'cm^3/(mol*s)'), n=1.83231, Ea=(22.8571,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12299, dn = +|- 0.0152394, dEa = +|- 0.0829323 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [H] + CBr <=> Br + [CH3] +""", +) + +entry( + index = 22, + label = "H + C3H7Br <=> C3H7 + BrH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.15712e+10,'cm^3/(mol*s)'), n=0.78916, Ea=(20.2164,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.10457, dn = +|- 0.013066, dEa = +|- 0.0711049 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [H] + CCCBr <=> Br + [CH2]CC +""", +) + +entry( + index = 23, + label = "CH3 + CH3BrO-2 <=> CH3O-2 + CH3Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(249400,'cm^3/(mol*s)'), n=1.79792, Ea=(41.307,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0848, dn = +|- 0.0106935, dEa = +|- 0.0581936 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: autotst/Br_abstraction +Original entry: [CH3] + OCBr <=> CBr + [CH2]O +""", +) +entry( + index = 24, + label = "H + Br2 <=> BrH + Br", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.28e+11,'cm^3/(mol*s)'), n=1, Ea=(440,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is H + BR2 <=> HBR + BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: H + BR2 <=> HBR + BR +""", +) + +entry( + index = 25, + label = "H + CH3Br-2 <=> BrH + CH3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.11e+13,'cm^3/(mol*s)'), n=0, Ea=(5840,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is H + CH3BR <=> HBR + CH3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: H + CH3BR <=> HBR + CH3 +""", +) + +entry( + index = 26, + label = "CH3 + Br2 <=> CH3Br + Br", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(-390,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BR2 + CH3 <=> BR + CH3BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BR2 + CH3 <=> BR + CH3BR +""", +) + +entry( + index = 27, + label = "H + C2H3Br <=> BrH + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(11950,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3BR + H <=> C2H3 + HBR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H3BR + H <=> C2H3 + HBR +""", +) + +entry( + index = 28, + label = "C2H3-2 + Br2 <=> C2H3Br-2 + Br", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-572,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BR2 + C2H3 <=> BR + C2H3BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BR2 + C2H3 <=> BR + C2H3BR +""", +) + +entry( + index = 29, + label = "H + C2H5Br <=> BrH + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is H + C2H5BR <=> HBR + C2H5""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: H + C2H5BR <=> HBR + C2H5 +""", +) + +entry( + index = 30, + label = "C2H5-2 + Br2 <=> C2H5Br-2 + Br", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.57e+13,'cm^3/(mol*s)'), n=0, Ea=(-820,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BR2 + C2H5 <=> BR + C2H5BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BR2 + C2H5 <=> BR + C2H5BR +""", +) + +entry( + index = 31, + label = "H + CBrF3 <=> BrH + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=2.01, Ea=(3280,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is H + CF3BR <=> CF3 + HBR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: H + CF3BR <=> CF3 + HBR +""", +) + +entry( + index = 32, + label = "CF3-2 + Br2 <=> CBrF3-2 + Br", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BR2 + CF3 <=> BR + CF3BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BR2 + CF3 <=> BR + CF3BR +""", +) + +entry( + index = 33, + label = "CH3 + CBrF3 <=> CH3Br + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(277000,'cm^3/(mol*s)'), n=2.05, Ea=(7930,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3 + CF3BR <=> CH3BR + CF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3 + CF3BR <=> CH3BR + CF3 +""", +) + +entry( + index = 34, + label = "O + Br2 <=> BrO + Br", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(-80,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is O + BR2 <=> BRO + BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: O + BR2 <=> BRO + BR +""", +) + +entry( + index = 35, + label = "O + CBrF3 <=> BrO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(13510,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is O + CF3BR <=> BRO + CF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: O + CF3BR <=> BRO + CF3 +""", +) + +entry( + index = 36, + label = "O + CH3Br-2 <=> BrO + CH3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3BR + O <=> CH3 + BRO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3BR + O <=> CH3 + BRO +""", +) + +entry( + index = 37, + label = "H + BrO-2 <=> BrH + O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is H + BRO <=> HBR + O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: H + BRO <=> HBR + O +""", +) + +entry( + index = 38, + label = "HO + CH3Br-2 <=> BrHO + CH3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3BR + OH <=> CH3 + BROH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3BR + OH <=> CH3 + BROH +""", +) + +entry( + index = 39, + label = "HO + Br2 <=> BrHO + Br", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.11e+15,'cm^3/(mol*s)'), n=-0.66, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is OH + BR2 <=> BROH + BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: OH + BR2 <=> BROH + BR +""", +) + +entry( + index = 40, + label = "H + BrHO-2 <=> BrH + HO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is H + BROH <=> HBR + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: H + BROH <=> HBR + OH +""", +) + +entry( + index = 41, + label = "Br-2 + CH2Br <=> Br2-2 + CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BR + CH2BR <=> BR2 + CH2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BR + CH2BR <=> BR2 + CH2 +""", +) + +entry( + index = 42, + label = "CH2-2 + BrH-2 <=> CH2Br-2 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2 + HBR <=> CH2BR + H""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2 + HBR <=> CH2BR + H +""", +) + +entry( + index = 43, + label = "HO + CBrF3 <=> BrHO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is OH + CF3BR <=> CF3 + BROH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: OH + CF3BR <=> CF3 + BROH +""", +) + +entry( + index = 44, + label = "HO + C2H3Br <=> BrHO + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(26000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3BR + OH <=> C2H3 + BROH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H3BR + OH <=> C2H3 + BROH +""", +) + +entry( + index = 45, + label = "HO + C2H5Br <=> BrHO + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5BR + OH <=> C2H5 + BROH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5BR + OH <=> C2H5 + BROH +""", +) + +entry( + index = 46, + label = "CH3 + C2H5Br <=> CH3Br + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5BR + CH3 <=> C2H5 + CH3BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5BR + CH3 <=> C2H5 + CH3BR +""", +) + +entry( + index = 47, + label = "CH3 + C2H3Br <=> CH3Br + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3BR + CH3 <=> C2H3 + CH3BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H3BR + CH3 <=> C2H3 + CH3BR +""", +) + +entry( + index = 48, + label = "CF3-2 + C2H5Br <=> CBrF3-2 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5BR + CF3 <=> C2H5 + CF3BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5BR + CF3 <=> C2H5 + CF3BR +""", +) + +entry( + index = 49, + label = "CF3-2 + C2H3Br <=> CBrF3-2 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3BR + CF3 <=> C2H3 + CF3BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H3BR + CF3 <=> C2H3 + CF3BR +""", +) + +entry( + index = 50, + label = "O + C2H5Br <=> BrO + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5BR + O <=> C2H5 + BRO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5BR + O <=> C2H5 + BRO +""", +) + +entry( + index = 51, + label = "H + C3H2BrF3 <=> BrH + C3H2F3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BTP + H <=> CF3CCH2 + HBR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BTP + H <=> CF3CCH2 + HBR +""", +) + +entry( + index = 52, + label = "CF3-2 + C3H2BrF3 <=> CBrF3-2 + C3H2F3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BTP + CF3 <=> CF3CCH2 + CF3BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BTP + CF3 <=> CF3CCH2 + CF3BR +""", +) + From a0c9dd0f17de76fd5518796d54cfc29191d4893f Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Tue, 13 Jul 2021 17:50:01 -0400 Subject: [PATCH 04/45] added XY_Addition_MulitpleBond with autogen tree --- .../XY_Addition_MultipleBond/groups.py | 268 +++++++++++++++ .../XY_Addition_MultipleBond/rules.py | 233 +++++++++++++ .../training/dictionary.txt | 315 ++++++++++++++++++ .../training/reactions.py | 277 +++++++++++++++ 4 files changed, 1093 insertions(+) create mode 100644 input/kinetics/families/XY_Addition_MultipleBond/groups.py create mode 100644 input/kinetics/families/XY_Addition_MultipleBond/rules.py create mode 100644 input/kinetics/families/XY_Addition_MultipleBond/training/dictionary.txt create mode 100644 input/kinetics/families/XY_Addition_MultipleBond/training/reactions.py diff --git a/input/kinetics/families/XY_Addition_MultipleBond/groups.py b/input/kinetics/families/XY_Addition_MultipleBond/groups.py new file mode 100644 index 0000000000..b7e43c73cd --- /dev/null +++ b/input/kinetics/families/XY_Addition_MultipleBond/groups.py @@ -0,0 +1,268 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "XY_Addition_MultipleBond/groups" +shortDesc = "" +longDesc = """ + +""" + +template(reactants=["Root"], products=["X_MultipleBond_Y"], ownReverse=False) + +reverse = "XY_Elimination_MultipleBond" +reversible = True + +reactantNum = 2 + +productNum = 1 + +autoGenerated = True + +recipe(actions=[ + ['BREAK_BOND', '*3', 1, '*4'], + ['CHANGE_BOND', '*1', -1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*2', 1, '*4'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *3 [H,F1s,Cl1s,Br1s] u0 {2,S} +2 *4 Val7 u0 {1,S} +3 *1 [Cd,Cdd,Ct,CO,O2d] u0 {4,[D,T]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_Ext-4COCdCddCtO2d-R", + group = +""" +1 *3 H u0 {2,S} +2 *4 Val7 u0 {1,S} +3 *1 [Cd,Cdd,Ct,CO,O2d] u0 {4,[D,T]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", + group = +""" +1 *3 H u0 {2,S} +2 *4 Val7 u0 {1,S} +3 *1 [Cd,Cdd,Ct,CO,O2d] u0 {4,[D,T]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R", + group = +""" +1 *3 H u0 {2,S} +2 *4 Val7 u0 {1,S} +3 *1 Cd u0 {4,D} {7,[S,D,T,B,Q]} +4 *2 Cd u0 {3,D} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R", + group = +""" +1 *3 H u0 r0 {2,S} +2 *4 Val7 u0 r0 {1,S} +3 *1 Cd u0 r0 {4,D} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +4 *2 Cd u0 r0 {3,D} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} +8 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Cd", + group = +""" +1 *3 H u0 r0 {2,S} +2 *4 Val7 u0 r0 {1,S} +3 *1 Cd u0 r0 {4,D} +4 *2 Cd u0 r0 {3,D} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd", + group = +""" +1 *3 H u0 {2,S} +2 *4 Val7 u0 {1,S} +3 *1 O2d u0 {4,[D,T]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R", + group = +""" +1 *3 H u0 {2,S} +2 *4 Val7 u0 {1,S} +3 *1 Cd u0 {4,D} {6,[S,D,T,B,Q]} +4 *2 Cd u0 {3,D} {5,S} +5 F u0 {4,S} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R", + group = +""" +1 *3 H u0 r0 {2,S} +2 *4 Val7 u0 r0 {1,S} +3 *1 Cd u0 r0 {4,D} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 *2 Cd u0 r0 {3,D} {5,S} +5 F u0 r0 {4,S} +6 R!H ux {3,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Ct", + group = +""" +1 *3 H u0 {2,S} +2 *4 Val7 u0 {1,S} +3 *1 Ct u0 {4,[D,T]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct", + group = +""" +1 *3 H u0 r0 {2,S} +2 *4 Val7 u0 r0 {1,S} +3 *1 Cd u0 r0 {4,D} +4 *2 Cd u0 r0 {3,D} {5,S} +5 F u0 r0 {4,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_Ext-3COCdCddCtO2d-R", + group = +""" +1 *3 H u0 {2,S} +2 *4 Val7 u0 {1,S} +3 *1 [Cd,Cdd,Ct,CO,O2d] u0 {4,[D,T]} {5,[S,D,T,B,Q]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Ct", + group = +""" +1 *3 H u0 r0 {2,S} +2 *4 Val7 u0 r0 {1,S} +3 *1 Ct u0 r0 {4,[D,T]} {5,S} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 r0 {3,[D,T]} +5 R!H u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct", + group = +""" +1 *3 H u0 {2,S} +2 *4 Val7 u0 {1,S} +3 *1 Cd u0 {4,D} {5,[S,D,T,B,Q]} +4 *2 Cd u0 {3,D} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3Cd-R", + group = +""" +1 *3 H u0 {2,S} +2 *4 Val7 u0 {1,S} +3 *1 Cd u0 {4,D} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 *2 Cd u0 {3,D} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_Ext-4COCdCddCtO2d-R + L3: Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + L4: Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R + L5: Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R + L4: Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Cd + L4: Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd + L3: Root_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R + L4: Root_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R + L3: Root_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Ct + L3: Root_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct + L2: Root_Ext-3COCdCddCtO2d-R + L3: Root_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Ct + L3: Root_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct + L4: Root_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3Cd-R +""" +) + diff --git a/input/kinetics/families/XY_Addition_MultipleBond/rules.py b/input/kinetics/families/XY_Addition_MultipleBond/rules.py new file mode 100644 index 0000000000..d5d6d2fb25 --- /dev/null +++ b/input/kinetics/families/XY_Addition_MultipleBond/rules.py @@ -0,0 +1,233 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "XY_Addition_MultipleBond/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(85099.9,'m^3/(mol*s)'), n=0.182872, w0=(863175,'J/mol'), E0=(236509,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03349043792019229, var=8.156057728164983, Tref=1000.0, N=20, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 20 training reactions at node Root + Total Standard Deviation in ln(k): 5.8094321526284425"""), + rank = 11, + shortDesc = """BM rule fitted to 20 training reactions at node Root +Total Standard Deviation in ln(k): 5.8094321526284425""", + longDesc = +""" +BM rule fitted to 20 training reactions at node Root +Total Standard Deviation in ln(k): 5.8094321526284425 +""", +) + +entry( + index = 2, + label = "Root_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(1163.99,'m^3/(mol*s)'), n=0.717561, w0=(865062,'J/mol'), E0=(227061,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.028919976683943638, var=7.455608516642755, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 16 training reactions at node Root_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 5.546584408495413"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 5.546584408495413""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 5.546584408495413 +""", +) + +entry( + index = 3, + label = "Root_Ext-3COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(1.84221e+08,'m^3/(mol*s)'), n=-0.741075, w0=(854667,'J/mol'), E0=(275401,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07092136257417955, var=4.263901037659594, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-3COCdCddCtO2d-R + Total Standard Deviation in ln(k): 4.317815056244463"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 4.317815056244463""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 4.317815056244463 +""", +) + +entry( + index = 4, + label = "Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(3.9222,'m^3/(mol*s)'), n=1.33813, w0=(871444,'J/mol'), E0=(210959,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02174311010643981, var=9.212380660869105, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 9 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 6.139383557223495"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 6.139383557223495""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 6.139383557223495 +""", +) + +entry( + index = 5, + label = "Root_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(0.208149,'m^3/(mol*s)'), n=1.9696, w0=(858500,'J/mol'), E0=(229511,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.008040455320295108, var=4.400333225813735, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R + Total Standard Deviation in ln(k): 4.225529156126142"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 4.225529156126142""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 4.225529156126142 +""", +) + +entry( + index = 6, + label = "Root_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Ct", + kinetics = ArrheniusBM(A=(1.56721e+32,'m^3/(mol*s)'), n=-7.40875, w0=(847000,'J/mol'), E0=(355628,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Ct + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 7, + label = "Root_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct", + kinetics = ArrheniusBM(A=(1988.33,'m^3/(mol*s)'), n=0.665323, w0=(858500,'J/mol'), E0=(226625,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05049762500170542, var=16.72016563535322, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct + Total Standard Deviation in ln(k): 8.324300155340332"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 8.324300155340332""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 8.324300155340332 +""", +) + +entry( + index = 8, + label = "Root_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Ct", + kinetics = ArrheniusBM(A=(1.64483e+40,'m^3/(mol*s)'), n=-10.004, w0=(847000,'J/mol'), E0=(368699,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Ct + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 9, + label = "Root_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct", + kinetics = ArrheniusBM(A=(0.155486,'m^3/(mol*s)'), n=1.84406, w0=(858500,'J/mol'), E0=(243042,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0002592053915720451, var=0.023805321282912618, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct + Total Standard Deviation in ln(k): 0.30996130688542933"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 0.30996130688542933""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 0.30996130688542933 +""", +) + +entry( + index = 10, + label = "Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(150341,'m^3/(mol*s)'), n=-0.103391, w0=(858500,'J/mol'), E0=(218534,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09847967878753178, var=8.040325250556345, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 5 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R + Total Standard Deviation in ln(k): 5.931956369448201"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 5.931956369448201""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 5.931956369448201 +""", +) + +entry( + index = 11, + label = "Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Cd", + kinetics = ArrheniusBM(A=(477790,'m^3/(mol*s)'), n=-0.0533072, w0=(858500,'J/mol'), E0=(236791,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0946448068498816, var=10.585569615437683, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Cd',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Cd + Total Standard Deviation in ln(k): 6.760301291758461"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 6.760301291758461""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 6.760301291758461 +""", +) + +entry( + index = 12, + label = "Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd", + kinetics = ArrheniusBM(A=(0.109156,'m^3/(mol*s)'), n=1.86531, w0=(975000,'J/mol'), E0=(170750,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 13, + label = "Root_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(4.14111,'m^3/(mol*s)'), n=1.29695, w0=(858500,'J/mol'), E0=(229024,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 14, + label = "Root_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3Cd-R", + kinetics = ArrheniusBM(A=(52.9173,'m^3/(mol*s)'), n=1.09798, w0=(858500,'J/mol'), E0=(249103,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3Cd-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3Cd-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3Cd-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3Cd-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 15, + label = "Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(0.343967,'m^3/(mol*s)'), n=1.80708, w0=(858500,'J/mol'), E0=(200062,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2256862191860976e-13, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R + Total Standard Deviation in ln(k): 3.079613616045471e-13"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 3.079613616045471e-13""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 3.079613616045471e-13 +""", +) + diff --git a/input/kinetics/families/XY_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/XY_Addition_MultipleBond/training/dictionary.txt new file mode 100644 index 0000000000..0d22c27b3a --- /dev/null +++ b/input/kinetics/families/XY_Addition_MultipleBond/training/dictionary.txt @@ -0,0 +1,315 @@ +CH3-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CH2CHF +1 F u0 p3 c0 {3,S} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +HF +1 *4 F u0 p3 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} + +CH3-CF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CH2CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 *1 C u0 p0 c0 {4,D} {5,S} {6,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH2F-CH2F +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CH2F-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +CHFCHF[Z] +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *2 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CH2F-CF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CHFCF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *1 C u0 p0 c0 {1,S} {5,D} {6,S} +5 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +CHF2-CHF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +CHF2-CF3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {6,S} + +CF2CF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *2 C u0 p0 c0 {3,S} {4,S} {5,D} + +C2H5F +1 *4 F u0 p3 c0 {3,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {2,S} + +C2H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H4F2 +1 F u0 p3 c0 {3,S} +2 *4 F u0 p3 c0 {3,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} + +C2H3F3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 *4 F u0 p3 c0 {4,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} + +C2H4F2-2 +1 F u0 p3 c0 {4,S} +2 *4 F u0 p3 c0 {3,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} + +C2H3F +1 F u0 p3 c0 {3,S} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H3F3-2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 *4 F u0 p3 c0 {5,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {4,S} + +C2H3F3-3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 *4 F u0 p3 c0 {4,S} +4 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} + +C2H2F2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {4,D} {5,S} {6,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2H2F4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 *4 F u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} + +C2H2F4-2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 *4 F u0 p3 c0 {5,S} +5 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +6 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {6,S} + +C2HF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +5 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +C2HF5 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 *4 F u0 p3 c0 {7,S} +6 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 *3 H u0 p0 c0 {6,S} + +C2H5Br +1 *4 Br u0 p3 c0 {3,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {2,S} + +BrH +1 *4 Br u0 p3 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} + +C3HF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *2 C u0 p0 c0 {4,S} {6,T} +6 *1 C u0 p0 c0 {5,T} {7,S} +7 H u0 p0 c0 {6,S} + +C3H2BrF3 +1 *4 Br u0 p3 c0 {6,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +6 *2 C u0 p0 c0 {1,S} {5,S} {7,D} +7 *1 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +C3H2F4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *1 C u0 p0 c0 {5,S} {7,D} {8,S} +7 *2 C u0 p0 c0 {4,S} {6,D} {9,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} + +C3HF3-2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *1 C u0 p0 c0 {4,S} {6,T} +6 *2 C u0 p0 c0 {5,T} {7,S} +7 H u0 p0 c0 {6,S} + +C3H2F4-2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *2 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *1 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} + +CF3OH +1 F u0 p3 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 *4 F u0 p3 c0 {2,S} +5 *1 O u0 p2 c0 {2,S} {6,S} +6 *3 H u0 p0 c0 {5,S} + +CF2O +1 F u0 p3 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 F u0 p3 c0 {2,S} +4 *1 O u0 p2 c0 {2,D} + diff --git a/input/kinetics/families/XY_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/XY_Addition_MultipleBond/training/reactions.py new file mode 100644 index 0000000000..49774378b0 --- /dev/null +++ b/input/kinetics/families/XY_Addition_MultipleBond/training/reactions.py @@ -0,0 +1,277 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "XY-Addition_MultipleBond/training" +shortDesc = "Kinetics used to train group additivity values" +longDesc = """ +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" +entry( + index = 0, + label = "CH3-CHF2 <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 1, + label = "CH3-CF3 <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 2, + label = "CH2F-CH2F <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 3, + label = "CH2F-CHF2 <=> CHFCHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4, + label = "CH2F-CHF2 <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 5, + label = "CH2F-CF3 <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'s^-1'), n=0, Ea=(62690,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 6, + label = "CHF2-CHF2 <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 7, + label = "CHF2-CF3 <=> CF2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 8, + label = "C2H5F <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CH2F <=> C2H4 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CH2F <=> C2H4 + HF +""", +) + +entry( + index = 9, + label = "C2H4F2 <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 <=> CH2:CHF + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 <=> CH2:CHF + HF +""", +) + +entry( + index = 10, + label = "C2H3F3 <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CF3 <=> CH2:CF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CF3 <=> CH2:CF2 + HF +""", +) + +entry( + index = 11, + label = "C2H4F2-2 <=> C2H3F + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CH2F <=> CH2:CHF + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CH2F <=> CH2:CHF + HF +""", +) + +entry( + index = 12, + label = "C2H3F3-2 <=> CHFCHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF2 <=> CHF:CHF[Z] + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF2 <=> CHF:CHF[Z] + HF +""", +) + +entry( + index = 13, + label = "C2H3F3-3 <=> C2H2F2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF2 <=> CH2:CF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF2 <=> CH2:CF2 + HF +""", +) + +entry( + index = 14, + label = "C2H2F4 <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(70700,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF3 <=> CHF:CF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF3 <=> CHF:CF2 + HF +""", +) + +entry( + index = 15, + label = "C2H2F4-2 <=> C2HF3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CHF2 <=> CHF:CF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CHF2 <=> CHF:CF2 + HF +""", +) + +entry( + index = 16, + label = "C2HF5 <=> CF2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CF3 <=> CF2:CF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CF3 <=> CF2:CF2 + HF +""", +) + +# entry( +# index = 17, +# label = "C2H5Br <=> C2H4 + BrH", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(2.7e+13,'s^-1'), n=0, Ea=(53000,'cal/mol'), T0=(1,'K')), +# rank = 10, +# shortDesc = """The chemkin file reaction is C2H5BR <=> C2H4 + HBR""", +# longDesc = +# """ +# Training reaction from kinetics library: 2-BTP +# Original entry: C2H5BR <=> C2H4 + HBR +# """, +# ) + +# entry( +# index = 18, +# label = "BrH + C3HF3 <=> C3H2BrF3", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(51390,'cal/mol'), T0=(1,'K')), +# rank = 3, +# shortDesc = """The chemkin file reaction is CF3CCH + HBR <=> BTP""", +# longDesc = +# """ +# Training reaction from kinetics library: 2-BTP +# Original entry: CF3CCH + HBR <=> BTP +# """, +# ) + +entry( + index = 19, + label = "C3H2F4 <=> C3HF3-2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+51,'s^-1'), n=-10.897, Ea=(102870,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHFCHCF3 <=> HF + CF3CCH""", + longDesc = +""" +Training reaction from kinetics library: NIST_Fluorine/reduced +Original entry: CHFCHCF3 <=> HF + CF3CCH +""", +) + +entry( + index = 20, + label = "C3H2F4-2 <=> C3HF3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+44,'s^-1'), n=-8.492, Ea=(99304,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CFCF3 <=> CF3CCH + HF""", + longDesc = +""" +Training reaction from kinetics library: NIST_Fluorine/reduced +Original entry: CH2CFCF3 <=> CF3CCH + HF +""", +) + +entry( + index = 21, + label = "CF3OH <=> CF2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.94e+11,'s^-1'), n=0.45, Ea=(45.2,'kcal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """CF3OH Decomposition""", + longDesc = +""" +https://pubs.acs.org/doi/pdf/10.1021/jp709796n +""", +) + + From 7a7297336a650a9abbce1fe104f80648cbefbf8d Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Tue, 13 Jul 2021 17:51:17 -0400 Subject: [PATCH 05/45] added 1,2_XY_interchange family --- .../families/1,2_XY_interchange/groups.py | 193 ++++++++++++++++ .../families/1,2_XY_interchange/rules.py | 207 ++++++++++++++++++ .../training/dictionary.txt | 0 .../1,2_XY_interchange/training/reactions.py | 9 + 4 files changed, 409 insertions(+) create mode 100644 input/kinetics/families/1,2_XY_interchange/groups.py create mode 100644 input/kinetics/families/1,2_XY_interchange/rules.py create mode 100644 input/kinetics/families/1,2_XY_interchange/training/dictionary.txt create mode 100644 input/kinetics/families/1,2_XY_interchange/training/reactions.py diff --git a/input/kinetics/families/1,2_XY_interchange/groups.py b/input/kinetics/families/1,2_XY_interchange/groups.py new file mode 100644 index 0000000000..27d4318383 --- /dev/null +++ b/input/kinetics/families/1,2_XY_interchange/groups.py @@ -0,0 +1,193 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_XY_interchange/groups" +shortDesc = u"" +longDesc = u""" + +X1-R2-R3-Y4 -> Y4-R2-R3-X1 + +Y = F,Cl,Br,I +X = F,Cl,Br,I,O +""" + +template(reactants=["XY"], products=["YX"], ownReverse=True) + +reversible = True + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*3', 1, '*4'], + ['FORM_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*2', 1, '*4'], +]) + +entry( + index = 0, + label = "XY", + group = "OR{YY,OY}", + kinetics = None, +) + +entry( + index = 1, + label = "YY", + group = +""" +1 *1 Val7 u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Val7 u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "FF", + group = +""" +1 *1 F1s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 F1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "ClCl", + group = +""" +1 *1 Cl1s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Cl1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "BrBr", + group = +""" +1 *1 Br1s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "FCl", + group = +""" +1 *1 F1s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Cl1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "FBr", + group = +""" +1 *1 F1s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "ClBr", + group = +""" +1 *1 Cl1s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "OY", + group = +""" +1 *1 O2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Val7 u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "OF", + group = +""" +1 *1 O2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 F1s u0 {3,S} +""", + kinetics = None, +) + + +entry( + index = 10, + label = "OCl", + group = +""" +1 *1 O2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Cl1s u0 {3,S} +""", + kinetics = None, +) + + +entry( + index = 11, + label = "OBr", + group = +""" +1 *1 O2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Br1s u0 {3,S} +""", + kinetics = None, +) + + +tree( +""" +L1: XY + L2: YY + L3: FF + L3: ClCl + L3: BrBr + L3: FCl + L3: FBr + L3: ClBr + L2: OY + L3: OF + L3: OBr + L3: OCl +""" +) \ No newline at end of file diff --git a/input/kinetics/families/1,2_XY_interchange/rules.py b/input/kinetics/families/1,2_XY_interchange/rules.py new file mode 100644 index 0000000000..167a29e61a --- /dev/null +++ b/input/kinetics/families/1,2_XY_interchange/rules.py @@ -0,0 +1,207 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_XY_interchange/rules" +shortDesc = u"" +longDesc = u""" +Sources: +[1] Ju-Sung Kim, Laura M. Brandt, George L. Heard, and Bert E. Holmes. + Computational study of the threshold energy for the 1,2-interchange of X and R + (X, R = halogens, pseudohalogens, and monovalent hydrocarbon groups) on CH2XCH2R. + Canadian Journal of Chemistry. 94(12): 1038-1043. https://doi.org/10.1139/cjc-2016-0293 + + Table 1. Threshold energy barriers for interchange reactions (kJ/mol) calculated at + the B3PW91/6-311+G(2d,p) level of theory and basis set +""" + +entry( + index = 0, + label = "XY", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (250, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""default""", +) + +entry( + index = 1, + label = "YY", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (200, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""default""", +) + +entry( + index = 2, + label = "FF", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (289, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", +) + +entry( + index = 3, + label = "ClCl", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (183, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", +) + +entry( + index = 4, + label = "BrBr", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (141, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", +) + +entry( + index = 5, + label = "FCl", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (236, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", +) + +entry( + index = 6, + label = "ClBr", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (162, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", +) + +entry( + index = 7, + label = "FBr", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (216, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", +) + +entry( + index = 8, + label = "OY", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (250, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""default""", +) + +entry( + index = 9, + label = "OF", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (299, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", + longDesc = +u""" +Average of OCH3 and OH +""", +) + +entry( + index = 10, + label = "OCl", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (244.5, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", + longDesc = +u""" +Average of OCH3 and OH +""", +) + +entry( + index = 11, + label = "OBr", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (222.5, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", + longDesc = +u""" +Average of OCH3 and OH +""", +) \ No newline at end of file diff --git a/input/kinetics/families/1,2_XY_interchange/training/dictionary.txt b/input/kinetics/families/1,2_XY_interchange/training/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/1,2_XY_interchange/training/reactions.py b/input/kinetics/families/1,2_XY_interchange/training/reactions.py new file mode 100644 index 0000000000..a697a92cb9 --- /dev/null +++ b/input/kinetics/families/1,2_XY_interchange/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_XY_interchange/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" From ae97484ac54a319babdcfc4d9199acfb267c5986 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Tue, 13 Jul 2021 17:55:20 -0400 Subject: [PATCH 06/45] added Disproportionation-Y family with autogen tree --- .../families/Disproportionation-Y/groups.py | 501 ++++++++++++++++++ .../families/Disproportionation-Y/rules.py | 368 +++++++++++++ .../training/dictionary.txt | 289 ++++++++++ .../training/reactions.py | 246 +++++++++ 4 files changed, 1404 insertions(+) create mode 100644 input/kinetics/families/Disproportionation-Y/groups.py create mode 100644 input/kinetics/families/Disproportionation-Y/rules.py create mode 100644 input/kinetics/families/Disproportionation-Y/training/dictionary.txt create mode 100644 input/kinetics/families/Disproportionation-Y/training/reactions.py diff --git a/input/kinetics/families/Disproportionation-Y/groups.py b/input/kinetics/families/Disproportionation-Y/groups.py new file mode 100644 index 0000000000..2635d932b6 --- /dev/null +++ b/input/kinetics/families/Disproportionation-Y/groups.py @@ -0,0 +1,501 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Disproportionation-Y/groups" +shortDesc = "" +longDesc = """ +If a birad, reaction site *1 needs to be a triplet. +If a birad, reaction site *3 needs to be a triplet. +If a tri-rad or quad-rad, reaction site *1 and *3 can be anything but singlet. +""" + +template(reactants=["Root"], products=["Y_H", "X_R"], ownReverse=False) + +reverse = "Molecular_Addition" +reversible = True + +reactantNum = 2 + +productNum = 2 + +autoGenerated = True + +recipe(actions=[ + ['FORM_BOND', '*1', 1, '*4'], + ['BREAK_BOND', '*2', 1, '*4'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['LOSE_RADICAL', '*1', '1'], + ['LOSE_RADICAL', '*3', '1'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 Val7 u0 {1,S} +4 *1 R u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_4R->H", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 Val7 u0 {1,S} +4 *1 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_4R->H_Ext-2R!H-R", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} {5,[S,D,T,B,Q]} +3 *4 Val7 u0 {1,S} +4 *1 H u[1,2,3,4] +5 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_4R->H_Ext-2R!H-R_Ext-2R!H-R", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 C u1 {1,[S,D,B]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +3 *4 Val7 u0 {1,S} +4 *1 H u1 +5 R!H ux {2,[S,D,T,B,Q]} +6 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_4R->H_Ext-2R!H-R_Ext-2R!H-R_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {7,[S,D,T,B,Q]} +2 *3 C u1 {1,[S,D,B]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +3 *4 Val7 u0 {1,S} +4 *1 H u1 +5 R!H ux {2,[S,D,T,B,Q]} +6 R!H ux {2,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_4R->H_Ext-2R!H-R_Ext-2R!H-R_Ext-1R!H-R_Ext-1R!H-R", + group = +""" +1 *2 C u0 r0 {2,[S,D,B]} {3,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +2 *3 C u1 r0 {1,[S,D,B]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +3 *4 Val7 u0 r0 {1,S} +4 *1 H u1 r0 +5 R!H ux {2,[S,D,T,B,Q]} +6 R!H ux {2,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} +8 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 C u1 {1,S} {5,S} +3 *4 Val7 u0 {1,S} +4 *1 H u1 +5 F u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,S} {6,[S,D,T,B,Q]} +2 *3 C u1 {1,S} {5,S} +3 *4 Val7 u0 {1,S} +4 *1 H u1 +5 F u0 {2,S} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_Ext-1R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +2 *3 C u1 r0 {1,S} {5,S} +3 *4 Val7 u0 r0 {1,S} +4 *1 H u1 r0 +5 F u0 r0 {2,S} +6 R!H ux {1,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H", + group = +""" +1 *2 C u0 {2,D} {3,S} +2 *3 C u[1,2] {1,D} {5,[S,D,T,B,Q]} +3 *4 Val7 u0 {1,S} +4 *1 H u[1,2,3,4] +5 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C", + group = +""" +1 *2 C u0 r0 {2,D} {3,S} +2 *3 C u1 r0 {1,D} {5,S} +3 *4 Val7 u0 r0 {1,S} +4 *1 H u1 r0 +5 C u0 r0 {2,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C", + group = +""" +1 *2 C u0 {2,D} {3,S} +2 *3 C u[1,2] {1,D} {5,[S,D,T,B,Q]} +3 *4 Val7 u0 {1,S} +4 *1 H u[1,2,3,4] +5 F ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,D} {3,S} {6,[S,D,T,B,Q]} +2 *3 C u[1,2] {1,D} {5,[S,D,T,B,Q]} +3 *4 Val7 u0 {1,S} +4 *1 H u[1,2,3,4] +5 F ux {2,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_4R->H_Sp-2R!H-1R!H", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 Val7 u0 {1,S} +4 *1 H u1 +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 C u1 {1,S} +3 *4 Val7 u0 {1,S} +4 *1 H u1 +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,S} {5,[S,D,T,B,Q]} +2 *3 C u1 {1,S} +3 *4 Val7 u0 {1,S} +4 *1 H u1 +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +2 *3 C u1 r0 {1,S} +3 *4 Val7 u0 r0 {1,S} +4 *1 H u1 r0 +5 R!H ux {1,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 17, + label = "Root_4R->H_Sp-2R!H-1R!H_N-2R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 O u1 r0 {1,S} +3 *4 Val7 u0 r0 {1,S} +4 *1 H u1 r0 +""", + kinetics = None, +) + +entry( + index = 18, + label = "Root_4R->H_N-Sp-2R!H-1R!H", + group = +""" +1 *2 C u0 {2,D} {3,S} +2 *3 C u[1,2] {1,D} +3 *4 Val7 u0 {1,S} +4 *1 H u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,D} {3,S} {5,S} +2 *3 C u[1,2] {1,D} +3 *4 Val7 u0 {1,S} +4 *1 H u[1,2,3,4] +5 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C", + group = +""" +1 *2 C u0 {2,D} {3,S} {5,S} +2 *3 C u[1,2] {1,D} +3 *4 Val7 u0 {1,S} +4 *1 H u[1,2,3,4] +5 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C", + group = +""" +1 *2 C u0 r0 {2,D} {3,S} {5,S} +2 *3 C u1 r0 {1,D} +3 *4 Val7 u0 r0 {1,S} +4 *1 H u1 r0 +5 F u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_N-4R->H", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 R!H u[1,2] {1,S} +3 *4 Val7 u0 {1,S} +4 *1 F u[1,2,3,4] +""", + kinetics = None, +) + +entry( + index = 23, + label = "Root_N-4R->H_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,S} {5,[S,D,T,B,Q]} +2 *3 R!H u[1,2] {1,S} +3 *4 Val7 u0 {1,S} +4 *1 F u[1,2,3,4] +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_4R->H + L3: Root_4R->H_Ext-2R!H-R + L4: Root_4R->H_Ext-2R!H-R_Ext-2R!H-R + L5: Root_4R->H_Ext-2R!H-R_Ext-2R!H-R_Ext-1R!H-R + L6: Root_4R->H_Ext-2R!H-R_Ext-2R!H-R_Ext-1R!H-R_Ext-1R!H-R + L4: Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H + L5: Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R + L6: Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_Ext-1R!H-R + L4: Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H + L5: Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C + L5: Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C + L6: Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R + L3: Root_4R->H_Sp-2R!H-1R!H + L4: Root_4R->H_Sp-2R!H-1R!H_2R!H->C + L5: Root_4R->H_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R + L6: Root_4R->H_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R + L4: Root_4R->H_Sp-2R!H-1R!H_N-2R!H->C + L3: Root_4R->H_N-Sp-2R!H-1R!H + L4: Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R + L5: Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C + L5: Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C + L2: Root_N-4R->H + L3: Root_N-4R->H_Ext-1R!H-R +""" +) + +forbidden( + label = "C_quintet", + group = +""" +1 C u4 p0 c0 +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "O2d", + group = +""" +1 *2 O u0 {2,D} +2 *3 O u0 {1,D} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "OS_XH_birad_singlet", + group = +""" +1 *3 [O,S] u0 p3 {2,[S,D,T]} +2 *2 R!H!Val7 ux {1,[S,D,T]} {3,S} +3 *4 Val7 u0 {2,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "O_Srad", + group = +""" +1 *2 [O,S] u0 p2 {2,S} {3,S} +2 *3 [O,S] u1 p2 {1,S} +3 *4 Val7 u0 {1,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "XH_N_birad_singlet", + group = +""" +1 *3 N u0 p2 {2,[S,D]} +2 *2 R!H!Val7 ux {1,[S,D]} {3,S} +3 *4 Val7 u0 {2,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "XH_birad_singlet", + group = +""" +1 *3 [C,Si] u0 p1 {2,[S,D,T]} +2 *2 R!H!Val7 ux {1,[S,D,T]} {3,S} +3 *4 Val7 u0 {2,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "XH_quadrad_singlet", + group = +""" +1 *3 [C,Si] u0 p2 {2,[S,D,T]} +2 *2 R!H!Val7 ux {1,[S,D,T]} {3,S} +3 *4 Val7 u0 {2,S} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + diff --git a/input/kinetics/families/Disproportionation-Y/rules.py b/input/kinetics/families/Disproportionation-Y/rules.py new file mode 100644 index 0000000000..e02480138b --- /dev/null +++ b/input/kinetics/families/Disproportionation-Y/rules.py @@ -0,0 +1,368 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Disproportionation-Y/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(3.23373e+10,'m^3/(mol*s)'), n=-1.11374, w0=(639114,'J/mol'), E0=(71751.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.037517728311943145, var=5.119388619038298, Tref=1000.0, N=22, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 22 training reactions at node Root + Total Standard Deviation in ln(k): 4.630192463143264"""), + rank = 11, + shortDesc = """BM rule fitted to 22 training reactions at node Root +Total Standard Deviation in ln(k): 4.630192463143264""", + longDesc = +""" +BM rule fitted to 22 training reactions at node Root +Total Standard Deviation in ln(k): 4.630192463143264 +""", +) + +entry( + index = 2, + label = "Root_4R->H", + kinetics = ArrheniusBM(A=(2.54169e+09,'m^3/(mol*s)'), n=-0.745194, w0=(653600,'J/mol'), E0=(56608.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08862005332600933, var=1.0602797998021696, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_4R->H',), comment="""BM rule fitted to 20 training reactions at node Root_4R->H + Total Standard Deviation in ln(k): 2.2869369303528115"""), + rank = 11, + shortDesc = """BM rule fitted to 20 training reactions at node Root_4R->H +Total Standard Deviation in ln(k): 2.2869369303528115""", + longDesc = +""" +BM rule fitted to 20 training reactions at node Root_4R->H +Total Standard Deviation in ln(k): 2.2869369303528115 +""", +) + +entry( + index = 3, + label = "Root_N-4R->H", + kinetics = ArrheniusBM(A=(6.16793e+22,'m^3/(mol*s)'), n=-5.14204, w0=(494250,'J/mol'), E0=(77648.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07116578166380688, var=128.40059898869487, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H + Total Standard Deviation in ln(k): 22.895261166764133"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H +Total Standard Deviation in ln(k): 22.895261166764133""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H +Total Standard Deviation in ln(k): 22.895261166764133 +""", +) + +entry( + index = 4, + label = "Root_4R->H_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(4.36138e+09,'m^3/(mol*s)'), n=-0.902433, w0=(649864,'J/mol'), E0=(41813.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08630237420930674, var=0.8328036276570125, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_4R->H_Ext-2R!H-R',), comment="""BM rule fitted to 11 training reactions at node Root_4R->H_Ext-2R!H-R + Total Standard Deviation in ln(k): 2.0463227793051826"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_4R->H_Ext-2R!H-R +Total Standard Deviation in ln(k): 2.0463227793051826""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_4R->H_Ext-2R!H-R +Total Standard Deviation in ln(k): 2.0463227793051826 +""", +) + +entry( + index = 5, + label = "Root_4R->H_Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(2.08509e+09,'m^3/(mol*s)'), n=-0.556928, w0=(671500,'J/mol'), E0=(67150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.038334311443416605, var=0.5015770793411518, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H',), comment="""BM rule fitted to 5 training reactions at node Root_4R->H_Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 1.516112980431913"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_4R->H_Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.516112980431913""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_4R->H_Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.516112980431913 +""", +) + +entry( + index = 6, + label = "Root_4R->H_N-Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(7.37471e+08,'m^3/(mol*s)'), n=-0.548118, w0=(641500,'J/mol'), E0=(64150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06539578995210048, var=0.3779534857901618, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 1.396780491423361"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.396780491423361""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.396780491423361 +""", +) + +entry( + index = 7, + label = "Root_N-4R->H_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(6e+07,'m^3/(mol*s)'), n=0, w0=(540500,'J/mol'), E0=(54105.9,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 8, + label = "Root_4R->H_Ext-2R!H-R_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(3.00811e+09,'m^3/(mol*s)'), n=-0.942415, w0=(653000,'J/mol'), E0=(59151.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08379358354329436, var=1.3053296642527137, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_Ext-2R!H-R_Ext-2R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_Ext-2R!H-R_Ext-2R!H-R + Total Standard Deviation in ln(k): 2.5009670102947603"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_Ext-2R!H-R_Ext-2R!H-R +Total Standard Deviation in ln(k): 2.5009670102947603""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_Ext-2R!H-R_Ext-2R!H-R +Total Standard Deviation in ln(k): 2.5009670102947603 +""", +) + +entry( + index = 9, + label = "Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(6.12822e+10,'m^3/(mol*s)'), n=-1.27483, w0=(653000,'J/mol'), E0=(65300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.10436566153268591, var=0.43218337890608616, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 1.580151261682526"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.580151261682526""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.580151261682526 +""", +) + +entry( + index = 10, + label = "Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(2.11082e+08,'m^3/(mol*s)'), n=-0.352588, w0=(641500,'J/mol'), E0=(64150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06556305828151585, var=0.5832464150564071, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 3 training reactions at node Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 1.6957589325434401"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.6957589325434401""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.6957589325434401 +""", +) + +entry( + index = 11, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H->C", + kinetics = ArrheniusBM(A=(4.45559e+09,'m^3/(mol*s)'), n=-0.69616, w0=(653000,'J/mol'), E0=(65300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04791788904805767, var=0.3109331404557689, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H->C + Total Standard Deviation in ln(k): 1.2382646335822984"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H->C +Total Standard Deviation in ln(k): 1.2382646335822984""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H->C +Total Standard Deviation in ln(k): 1.2382646335822984 +""", +) + +entry( + index = 12, + label = "Root_4R->H_Sp-2R!H-1R!H_N-2R!H->C", + kinetics = ArrheniusBM(A=(1e+08,'m^3/(mol*s)'), n=0, w0=(745500,'J/mol'), E0=(74550,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_N-2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 13, + label = "Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.67536e+08,'m^3/(mol*s)'), n=-0.352589, w0=(641500,'J/mol'), E0=(64150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06556305488210509, var=0.485146560097461, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R + Total Standard Deviation in ln(k): 1.5610786515608777"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R +Total Standard Deviation in ln(k): 1.5610786515608777""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R +Total Standard Deviation in ln(k): 1.5610786515608777 +""", +) + +entry( + index = 14, + label = "Root_4R->H_Ext-2R!H-R_Ext-2R!H-R_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(6.82563e+08,'m^3/(mol*s)'), n=-0.630496, w0=(653000,'J/mol'), E0=(50929.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.685783535021827, var=1.6157159588823224, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_Ext-2R!H-R_Ext-2R!H-R_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_Ext-2R!H-R_Ext-2R!H-R_Ext-1R!H-R + Total Standard Deviation in ln(k): 6.783872141701826"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_Ext-2R!H-R_Ext-2R!H-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 6.783872141701826""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_Ext-2R!H-R_Ext-2R!H-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 6.783872141701826 +""", +) + +entry( + index = 15, + label = "Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.4799e+10,'m^3/(mol*s)'), n=-1.08354, w0=(653000,'J/mol'), E0=(65300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11373181040474326, var=0.7070026847525505, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R + Total Standard Deviation in ln(k): 1.9714087678440078"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R +Total Standard Deviation in ln(k): 1.9714087678440078""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R +Total Standard Deviation in ln(k): 1.9714087678440078 +""", +) + +entry( + index = 16, + label = "Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C", + kinetics = ArrheniusBM(A=(3e+07,'m^3/(mol*s)'), n=0, w0=(641500,'J/mol'), E0=(64150,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 17, + label = "Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C", + kinetics = ArrheniusBM(A=(6.29006e+10,'m^3/(mol*s)'), n=-1.1347, w0=(641500,'J/mol'), E0=(64150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9762447934156254, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C + Total Standard Deviation in ln(k): 2.452876365365893"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C +Total Standard Deviation in ln(k): 2.452876365365893""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C +Total Standard Deviation in ln(k): 2.452876365365893 +""", +) + +entry( + index = 18, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(2.12927e+09,'m^3/(mol*s)'), n=-0.570904, w0=(653000,'J/mol'), E0=(65300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04460070932531281, var=0.3792944565490591, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R + Total Standard Deviation in ln(k): 1.3467159966844713"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 1.3467159966844713""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 1.3467159966844713 +""", +) + +entry( + index = 19, + label = "Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C", + kinetics = ArrheniusBM(A=(3e+07,'m^3/(mol*s)'), n=0, w0=(641500,'J/mol'), E0=(64150,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 20, + label = "Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(4.44775e+10,'m^3/(mol*s)'), n=-1.1347, w0=(641500,'J/mol'), E0=(64150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9762447934156255, var=0.9609060278364027, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C + Total Standard Deviation in ln(k): 4.418034250478541"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 4.418034250478541""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 4.418034250478541 +""", +) + +entry( + index = 21, + label = "Root_4R->H_Ext-2R!H-R_Ext-2R!H-R_Ext-1R!H-R_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.41e+15,'m^3/(mol*s)'), n=-2.4, w0=(653000,'J/mol'), E0=(65300,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Ext-2R!H-R_Ext-2R!H-R_Ext-1R!H-R_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Ext-2R!H-R_Ext-2R!H-R_Ext-1R!H-R_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Ext-2R!H-R_Ext-2R!H-R_Ext-1R!H-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_Ext-2R!H-R_Ext-2R!H-R_Ext-1R!H-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 22, + label = "Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(8.21893e+09,'m^3/(mol*s)'), n=-1.0104, w0=(653000,'J/mol'), E0=(65300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.1261001299902147, var=2.4138979216251633, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_Ext-1R!H-R + Total Standard Deviation in ln(k): 8.456661681503595"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 8.456661681503595""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 8.456661681503595 +""", +) + +entry( + index = 23, + label = "Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(5.98e+14,'m^3/(mol*s)'), n=-2.31, w0=(641500,'J/mol'), E0=(64150,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 24, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.12e+15,'m^3/(mol*s)'), n=-2.27, w0=(653000,'J/mol'), E0=(65300,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Disproportionation-Y/training/dictionary.txt b/input/kinetics/families/Disproportionation-Y/training/dictionary.txt new file mode 100644 index 0000000000..d0942643ff --- /dev/null +++ b/input/kinetics/families/Disproportionation-Y/training/dictionary.txt @@ -0,0 +1,289 @@ +CHF2-CH2_r423 +multiplicity 2 +1 *4 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *3 C u1 p0 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +H_r1 +multiplicity 2 +1 *1 H u1 p0 c0 + +CDCF_p23 +1 F u0 p3 c0 {3,S} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +F_p41 +1 *4 F u0 p3 c0 {2,S} +2 *1 H u0 p0 c0 {1,S} + +CHFCH[Z]_r423 +multiplicity 2 +1 *4 F u0 p3 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +C#C_p23 +1 *2 C u0 p0 c0 {2,T} {3,S} +2 *3 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CF2CH_r423 +multiplicity 2 +1 *4 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *3 C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +C#CF_p23 +1 F u0 p3 c0 {3,S} +2 *2 C u0 p0 c0 {3,T} {4,S} +3 *3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +CH2F-CHF_r423 +multiplicity 2 +1 *4 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CH2F-CH2_r423 +multiplicity 2 +1 *4 F u0 p3 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CDC_p23 +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CHFCF[Z]_r423 +multiplicity 2 +1 *4 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *3 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + +CHFCCF3_r423 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +6 *2 C u0 p0 c0 {4,S} {7,D} {8,S} +7 *3 C u1 p0 c0 {5,S} {6,D} +8 H u0 p0 c0 {6,S} + +C#CC(F)(F)F_p23 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *2 C u0 p0 c0 {4,S} {6,T} +6 *3 C u0 p0 c0 {5,T} {7,S} +7 H u0 p0 c0 {6,S} + +CF3-CHF_r423 +multiplicity 2 +1 *4 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *3 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +FCDC(F)F_p23 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +CF3O_r423 +multiplicity 2 +1 *4 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *3 O u1 p2 c0 {5,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +ODC(F)F_p23 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 *3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} + +CF2CF_r423 +multiplicity 2 +1 *4 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u1 p0 c0 {3,S} {4,D} + +FC#CF_p23 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {1,S} {4,T} +4 *3 C u0 p0 c0 {2,S} {3,T} + +CH2F-CF2_r423 +multiplicity 2 +1 *4 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CDC(F)F_p23 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *3 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} + +CHF2-CHF_r423 +multiplicity 2 +1 *4 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 *3 C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +FCDCF_p23 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CF3-CF2_r423 +multiplicity 2 +1 *4 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *3 C u1 p0 c0 {4,S} {5,S} {6,S} + +FC(F)DC(F)F_p23 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *3 C u0 p0 c0 {3,S} {4,S} {5,D} + +CHF2-CF2_r423 +multiplicity 2 +1 *4 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 *3 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +F_r1 +multiplicity 2 +1 *1 F u1 p3 c0 + +FF_p41 +1 *1 F u0 p3 c0 {2,S} +2 *4 F u0 p3 c0 {1,S} + +CH-CFCF3_r423 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *2 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *3 C u1 p0 c0 {6,D} {8,S} +8 H u0 p0 c0 {7,S} + +CF3-CH2_r423 +multiplicity 2 +1 *4 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *3 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} + +C2H3F +1 F u0 p3 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2H2F2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {4,D} {5,S} {6,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2HF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {6,S} +6 H u0 p0 c0 {5,S} + +C2HF +1 F u0 p3 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,T} +3 *3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} + +CO +1 *3 O u0 p1 c+1 {2,T} +2 *2 C u0 p1 c-1 {1,T} + +CFO +multiplicity 2 +1 *4 F u0 p3 c0 {3,S} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u1 p0 c0 {1,S} {2,D} + diff --git a/input/kinetics/families/Disproportionation-Y/training/reactions.py b/input/kinetics/families/Disproportionation-Y/training/reactions.py new file mode 100644 index 0000000000..ebb3d3e93f --- /dev/null +++ b/input/kinetics/families/Disproportionation-Y/training/reactions.py @@ -0,0 +1,246 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Disproportionation-Y/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 0, + label = "CHF2-CH2_r423 + H_r1 <=> CDCF_p23 + F_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 1, + label = "CHFCH[Z]_r423 + H_r1 <=> C#C_p23 + F_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 2, + label = "CF2CH_r423 + H_r1 <=> C#CF_p23 + F_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 3, + label = "CH2F-CHF_r423 + H_r1 <=> CDCF_p23 + F_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.06e+23,'cm^3/(mol*s)'), n=-3.23, Ea=(2280,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4, + label = "CH2F-CH2_r423 + H_r1 <=> CDC_p23 + F_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.44e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(1730,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 5, + label = "CHFCF[Z]_r423 + H_r1 <=> C#CF_p23 + F_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 6, + label = "CHFCCF3_r423 + H_r1 <=> F_p41 + C#CC(F)(F)F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 7, + label = "CF3-CHF_r423 + H_r1 <=> FCDC(F)F_p23 + F_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 8, + label = "CF3O_r423 + H_r1 <=> ODC(F)F_p23 + F_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 9, + label = "CF2CF_r423 + H_r1 <=> FC#CF_p23 + F_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 10, + label = "CH2F-CF2_r423 + H_r1 <=> CDC(F)F_p23 + F_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.36e+19,'cm^3/(mol*s)'), n=-2.26, Ea=(1660,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 11, + label = "CHF2-CHF_r423 + H_r1 <=> FCDCF_p23 + F_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.86e+20,'cm^3/(mol*s)'), n=-2.29, Ea=(1750,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 12, + label = "CF3-CF2_r423 + H_r1 <=> FC(F)DC(F)F_p23 + F_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 13, + label = "CHF2-CF2_r423 + H_r1 <=> FCDC(F)F_p23 + F_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.81e+22,'cm^3/(mol*s)'), n=-2.92, Ea=(3070,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 14, + label = "CF3O_r423 + F_r1 <=> FF_p41 + ODC(F)F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 15, + label = "CH-CFCF3_r423 + H_r1 <=> F_p41 + C#CC(F)(F)F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 16, + label = "CF3-CH2_r423 + H_r1 <=> CDC(F)F_p23 + F_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+21,'cm^3/(mol*s)'), n=-2.27, Ea=(2240,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 17, + label = "CHF2-CH2_r423 + H_r1 <=> F_p41 + C2H3F", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH2:CHF + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CH2 + H <=> CH2:CHF + HF +""", +) + +entry( + index = 18, + label = "CH2F-CF2_r423 + H_r1 <=> F_p41 + C2H2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.36e+19,'cm^3/(mol*s)'), n=-2.26, Ea=(1660,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2:CF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF2 + H <=> CH2:CF2 + HF +""", +) + +entry( + index = 19, + label = "CF3-CHF_r423 + H_r1 <=> F_p41 + C2HF3", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CHF:CF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3-CHF + H <=> CHF:CF2 + HF +""", +) + +entry( + index = 20, + label = "CF2CH_r423 + H_r1 <=> F_p41 + C2HF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF2:CH + H <=> C2HF + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF2:CH + H <=> C2HF + HF +""", +) + +# entry( +# index = 21, +# label = "CO + FF_p41 <=> F_r1 + CFO", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), +# rank = 10, +# shortDesc = """The chemkin file reaction is F2 + CO <=> CF:O + F""", +# longDesc = +# """ +# Training reaction from kinetics library: 2-BTP +# Original entry: F2 + CO <=> CF:O + F +# """, +# ) + +entry( + index = 22, + label = "CDC_p23 + FF_p41 <=> F_r1 + CH2F-CH2_r423", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+10,'cm^3/(mol*s)'), n=0, Ea=(4590,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H4 + F2 <=> CH2F-CH2 + F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H4 + F2 <=> CH2F-CH2 + F +""", +) + From b8900beaceb6413f57dd35fde7707af5d8bb9d11 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 15:21:03 -0400 Subject: [PATCH 07/45] added halogen nodes to H_Abstraction family tree --- .../kinetics/families/H_Abstraction/groups.py | 17620 +++++++++++++--- 1 file changed, 14113 insertions(+), 3507 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index e1c5d81fc9..1f9f43ded7 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "H_Abstraction/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ The reaction site *3 needs a lone pair in order to react. It cannot be 2S or 4S. """ @@ -41,10 +41,10 @@ entry( index = 3, - label = "C_quartet_H", - group = + label = "C_doublet_H", + group = """ -1 *1 C u3 p0 {2,S} +1 *1 C u1 p1 {2,S} 2 *2 H u0 p0 {1,S} """, kinetics = None, @@ -52,10 +52,10 @@ entry( index = 4, - label = "C_doublet_H", - group = + label = "C_quartet_H", + group = """ -1 *1 C u1 p1 {2,S} +1 *1 C u3 p0 {2,S} 2 *2 H u0 p0 {1,S} """, kinetics = None, @@ -64,3507 +64,3319 @@ entry( index = 5, label = "Xbirad_H", - group = "OR{CH2_triplet_H, CH2_singlet_H, NH_triplet_H, NH_singlet_H}", + group = "OR{NH_triplet_H, NH_singlet_H, C/H_or_Val7/2_triplet_/H_or_Val7/, C/H_or_Val7/2_singlet_/H_or_Val7/}", kinetics = None, ) entry( index = 6, - label = "CH2_triplet_H", - group = + label = "C/H_or_Val7/2_triplet_/H_or_Val7/", + group = """ -1 *1 Cs u2 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} +1 *1 Cs u2 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 7, - label = "CH2_singlet_H", - group = + label = "CH2_triplet_H", + group = """ -1 *1 C u0 p1 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} +1 *1 Cs u2 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 8, - label = "NH_triplet_H", - group = + label = "CHF_triplet", + group = """ -1 *1 N u2 p1 {2,S} -2 *2 H u0 {1,S} +1 *1 Cs u2 {2,S} {3,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( index = 9, - label = "NH_singlet_H", - group = + label = "CHCl_triplet", + group = """ -1 *1 N u0 p2 {2,S} -2 *2 H u0 {1,S} +1 *1 Cs u2 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 10, - label = "Xrad_H", - group = + label = "CHBr_triplet", + group = """ -1 *1 R!H u1 {2,S} -2 *2 H u0 {1,S} +1 *1 Cs u2 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 11, - label = "C_rad_H", - group = + label = "C/H_or_Val7/2_singlet_/H_or_Val7/", + group = """ -1 *1 C u1 {2,S} -2 *2 H u0 {1,S} +1 *1 C u0 p1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 12, - label = "CH3_rad_H", - group = + label = "CH2_singlet", + group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 p1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 13, - label = "Cs/H2/OneDeN", - group = + label = "CHF_singlet", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 [N3d,N5dc] u0 {1,S} +1 *1 C u0 p1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( index = 14, - label = "OH_rad_H", - group = + label = "CHCl_singlet", + group = """ -1 *1 O u1 {2,S} -2 *2 H u0 {1,S} +1 *1 C u0 p1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 15, - label = "Srad_H", - group = + label = "CHBr_singlet", + group = """ -1 *1 S u1 {2,S} -2 *2 H u0 {1,S} +1 *1 C u0 p1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 16, - label = "N3s_rad_H", - group = + label = "NH_triplet_H", + group = """ -1 *1 N3s u1 {2,S} -2 *2 H u0 {1,S} +1 *1 N u2 p1 {2,S} +2 *2 H u0 {1,S} """, kinetics = None, ) entry( index = 17, - label = "NH2_rad_H", - group = + label = "NH_singlet_H", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} +1 *1 N u0 p2 {2,S} +2 *2 H u0 {1,S} """, kinetics = None, ) entry( index = 18, - label = "N3s_rad_H_pri", - group = -""" -1 *1 N3s u1 {2,S} {3,S} -2 *2 H u0 {1,S} -3 [C,N,O] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 19, - label = "N3s_rad_H/H/NonDeN", - group = + label = "Xrad_H", + group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 R!H!Val7 u1 {2,S} 2 *2 H u0 {1,S} -3 N3s u0 {1,S} """, kinetics = None, ) entry( - index = 1000, - label = "N5sc_radH", + index = 19, + label = "C_rad_H", group = """ -1 *1 N5sc u1 {2,S} -2 *2 H u0 {1,S} +1 *1 C u1 {2,S} +2 *2 H u0 {1,S} """, kinetics = None, ) entry( index = 20, - label = "X_H", - group = + label = "C/H_or_Val7/3_rad_/H_or_Val7/", + group = """ -1 *1 R u0 {2,S} -2 *2 H u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 21, - label = "H2", - group = + label = "CH3_rad", + group = """ -1 *1 H u0 {2,S} -2 *2 H u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 22, - label = "Ct_H", - group = + label = "CH2F", + group = """ -1 *1 Ct u0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 [C,N] u0 {1,T} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 23, - label = "Ct/H/NonDeC", - group = + label = "CH2Cl", + group = """ -1 *1 Ct u0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 Ct u0 {1,T} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 24, - label = "Ct/H/NonDeN", - group = + label = "CH2Br", + group = """ -1 *1 Ct u0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 N3t u0 {1,T} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 25, - label = "O_H", - group = + label = "CHF2", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 R u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 26, - label = "O_pri", - group = + label = "CHFCl", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 27, - label = "O_sec", - group = + label = "CHFBr", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 R!H u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 28, - label = "O/H/NonDeC", - group = + label = "CHCl2", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 29, - label = "O/H/NonDeO", - group = + label = "CHClBr", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 O u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 30, - label = "H2O2", - group = + label = "CHBr2", + group = """ -1 *1 O u0 {2,S} {3,S} -2 O u0 {1,S} {4,S} -3 *2 H u0 {1,S} -4 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 31, - label = "ROOH_pri", - group = + label = "Cs/H_or_Val7/2/OneDeN", + group = """ -1 C u0 {2,S} {4,S} {5,S} {6,S} -2 O u0 {1,S} {3,S} -3 *1 O u0 {2,S} {7,S} -4 Cs u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 *2 H u0 {3,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( index = 32, - label = "ROOH_sec", - group = + label = "Cs/H2/OneDeN", + group = """ -1 C u0 {2,S} {4,S} {5,S} {6,S} -2 O u0 {1,S} {3,S} -3 *1 O u0 {2,S} {7,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 H u0 {1,S} -7 *2 H u0 {3,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( index = 33, - label = "ROOH_ter", - group = + label = "Cs/H2/OneDeN-F", + group = """ -1 *1 O u0 {2,S} {7,S} -2 O u0 {1,S} {3,S} -3 C u0 {2,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 *2 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 [N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( index = 34, - label = "O/H/NonDeN", - group = + label = "Cs/H2/OneDeN-Cl", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 N3s u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 [N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( index = 35, - label = "O/H/OneDe", - group = + label = "Cs/H2/OneDeN-Br", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 [N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( index = 36, - label = "O/H/OneDeC", - group = + label = "OH_rad_H", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 O u1 {2,S} +2 *2 H u0 {1,S} """, kinetics = None, ) entry( index = 37, - label = "O/H/OneDeN", - group = + label = "Srad_H", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 [N3d,N5dc] u0 {1,S} +1 *1 S u1 {2,S} +2 *2 H u0 {1,S} """, kinetics = None, ) entry( index = 38, - label = "OSrad_O_H", - group = + label = "N3s_rad_H", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 [O,S] u1 {1,S} +1 *1 N3s u1 {2,S} +2 *2 H u0 {1,S} """, kinetics = None, ) entry( index = 39, - label = "Orad_O_H", - group = + label = "N/H_or_Val7/2_rad_/H_or_Val7/", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 O u1 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 40, - label = "Srad_O_H", - group = + label = "NH2_rad_H", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 S u1 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 41, - label = "S_H", - group = + label = "NH2_rad_H-F", + group = """ -1 *1 S u0 {2,S} -2 *2 H u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( index = 42, - label = "S_pri", - group = + label = "NH2_rad_H-Cl", + group = """ -1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 43, - label = "S/H/single", - group = + label = "NH2_rad_H-Br", + group = """ -1 *1 S u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 R!H u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 44, - label = "S/H/NonDeC", - group = + label = "N3s_rad_H_pri", + group = """ -1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [C,N,O] u0 {1,S} """, kinetics = None, ) entry( index = 45, - label = "S/H/NonDeS", - group = + label = "N3s_rad_H/H/NonDeN", + group = """ -1 *1 S2s u0 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 *2 H u0 {1,S} -3 S u0 {1,S} +3 N3s u0 {1,S} """, kinetics = None, ) entry( index = 46, - label = "S/H/NonDeN", - group = + label = "N5sc_radH", + group = """ -1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 N u0 {1,S} +1 *1 N5sc u1 {2,S} +2 *2 H u0 {1,S} """, kinetics = None, ) entry( index = 47, - label = "S/H/NonDeO", - group = + label = "X_H", + group = """ -1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 O u0 {1,S} +1 *1 R u0 {2,S} +2 *2 H u0 {1,S} """, kinetics = None, ) entry( index = 48, - label = "S/H/OneDe", - group = + label = "H2", + group = """ -1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 H u0 {2,S} +2 *2 H u0 {1,S} """, kinetics = None, ) entry( index = 49, - label = "S/H/Ct", - group = + label = "Ct_H", + group = """ -1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Ct u0 {1,S} +1 *1 Ct u0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 [C,N] u0 {1,T} """, kinetics = None, ) entry( index = 50, - label = "S/H/Cb", - group = + label = "Ct/H/NonDeC", + group = """ -1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cb u0 {1,S} +1 *1 Ct u0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 Ct u0 {1,T} """, kinetics = None, ) entry( index = 51, - label = "S/H/CO", - group = + label = "Ct/H/NonDeN", + group = """ -1 *1 S2s u0 {2,S} {3,S} +1 *1 Ct u0 {2,S} {3,T} 2 *2 H u0 {1,S} -3 CO u0 {1,S} +3 N3t u0 {1,T} """, kinetics = None, ) entry( index = 52, - label = "S/H/Cd", - group = + label = "O_H", + group = """ -1 *1 S2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 *2 H u0 {1,S} -4 C u0 {2,D} +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( index = 53, - label = "S/H/CS", - group = + label = "O_pri-H_or_Val7-1", + group = """ -1 *1 S2s u0 {2,S} {3,S} -2 CS u0 {1,S} {4,D} -3 *2 H u0 {1,S} -4 S u0 {2,D} +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 54, - label = "S/H/Rad", - group = + label = "O_pri", + group = """ -1 *1 S u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 R!H u1 {1,S} +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 55, - label = "S/H/CRad", - group = + label = "O_pri-F", + group = """ -1 *1 S2s u0 {2,S} {3,S} +1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 Cs u1 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( index = 56, - label = "S/H/SRad", - group = + label = "O_pri-Cl", + group = """ -1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 S u1 {1,S} +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 57, - label = "S/H/NRad", - group = + label = "O_pri-Br", + group = """ -1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 N u1 {1,S} +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 58, - label = "S/H/ORad", - group = + label = "O_sec", + group = """ -1 *1 S2s u0 {2,S} {3,S} +1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 O u1 {1,S} +3 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 59, - label = "S/H/MulBondRad", - group = + label = "O/H/NonDeC", + group = """ -1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 [Cd,CO,CS] u1 {1,S} +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( index = 60, - label = "S/H/CORad", - group = + label = "O/H/NonDeO", + group = """ -1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 CO u1 {1,S} +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} """, kinetics = None, ) entry( index = 61, - label = "S/H/CdRad", - group = + label = "/H_or_Val7/2O2", + group = """ -1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u1 {1,S} {4,D} -4 C u0 {3,D} +1 *1 O u0 {2,S} {3,S} +2 O u0 {1,S} {4,S} +3 *2 H u0 {1,S} +4 [H,Val7] u0 {2,S} """, kinetics = None, ) entry( index = 62, - label = "S/H/CSRad", - group = + label = "H2O2", + group = """ -1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 CS u1 {1,S} {4,D} -4 S u0 {3,D} +1 *1 O u0 {2,S} {3,S} +2 O u0 {1,S} {4,S} +3 *2 H u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( index = 63, - label = "S/H/double", - group = + label = "H2O2-F", + group = """ -1 *1 S u0 p[0,1] {2,S} {3,D} -2 *2 H u0 {1,S} -3 R!H ux {1,D} +1 *1 O u0 {2,S} {3,S} +2 O u0 {1,S} {4,S} +3 *2 H u0 {1,S} +4 F1s u0 {2,S} """, kinetics = None, ) entry( index = 64, - label = "S/H/double_val4", - group = + label = "H2O2-Cl", + group = """ -1 *1 S u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 R!H ux {1,D} +1 *1 O u0 {2,S} {3,S} +2 O u0 {1,S} {4,S} +3 *2 H u0 {1,S} +4 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 65, - label = "S/H/double_val4C", - group = + label = "H2O2-Br", + group = """ -1 *1 S u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 C ux {1,D} +1 *1 O u0 {2,S} {3,S} +2 O u0 {1,S} {4,S} +3 *2 H u0 {1,S} +4 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 66, - label = "S/H/double_val4N", - group = + label = "ROO/H_or_Val7/_pri", + group = """ -1 *1 S u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 N ux {1,D} +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 O u0 {1,S} {3,S} +3 *1 O u0 {2,S} {7,S} +4 Cs u0 {1,S} +5 [H,Val7] u0 {1,S} +6 [H,Val7] u0 {1,S} +7 *2 H u0 {3,S} """, kinetics = None, ) entry( index = 67, - label = "S/H/double_val4S", - group = + label = "ROOH_pri", + group = """ -1 *1 S u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 S ux {1,D} +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 O u0 {1,S} {3,S} +3 *1 O u0 {2,S} {7,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 *2 H u0 {3,S} """, kinetics = None, ) entry( index = 68, - label = "S/H/double_val4O", - group = + label = "ROO/H_or_Val7/_sec", + group = """ -1 *1 S u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 O ux {1,D} +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 O u0 {1,S} {3,S} +3 *1 O u0 {2,S} {7,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 [H,Val7] u0 {1,S} +7 *2 H u0 {3,S} """, kinetics = None, ) entry( index = 69, - label = "S/H/double_val6", - group = + label = "ROOH_sec", + group = """ -1 *1 S6d u0 p0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 R!H ux {1,D} +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 O u0 {1,S} {3,S} +3 *1 O u0 {2,S} {7,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {1,S} +7 *2 H u0 {3,S} """, kinetics = None, ) entry( index = 70, - label = "S/H/double_val6C", - group = + label = "ROOH_sec-F", + group = """ -1 *1 S6d u0 p0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 C ux {1,D} +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 O u0 {1,S} {3,S} +3 *1 O u0 {2,S} {7,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 F1s u0 {1,S} +7 *2 H u0 {3,S} """, kinetics = None, ) entry( index = 71, - label = "S/H/double_val6N", - group = + label = "ROOH_sec-Cl", + group = """ -1 *1 S6d u0 p0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 N ux {1,D} +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 O u0 {1,S} {3,S} +3 *1 O u0 {2,S} {7,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cl1s u0 {1,S} +7 *2 H u0 {3,S} """, kinetics = None, ) entry( index = 72, - label = "S/H/double_val6S", - group = + label = "ROOH_sec-Br", + group = """ -1 *1 S6d u0 p0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 S ux {1,D} +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 O u0 {1,S} {3,S} +3 *1 O u0 {2,S} {7,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Br1s u0 {1,S} +7 *2 H u0 {3,S} """, kinetics = None, ) entry( index = 73, - label = "S/H/double_val6O", - group = + label = "ROOH_ter", + group = """ -1 *1 S6d u0 p0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 O u0 {1,D} +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 O u0 {1,S} {3,S} +3 *1 O u0 {2,S} {7,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cs u0 {1,S} +7 *2 H u0 {3,S} """, kinetics = None, ) entry( index = 74, - label = "S/H/twoDoubles", - group = + label = "O/H/NonDeN", + group = """ -1 *1 S6dd u0 p0 {2,S} {3,D} {4,D} -2 *2 H u0 {1,S} -3 R!H ux {1,D} -4 R!H ux {1,D} +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 N3s u0 {1,S} """, kinetics = None, ) entry( index = 75, - label = "S/H/twoDoublesOO", - group = + label = "O/H/OneDe", + group = """ -1 *1 S6dd u0 p0 {2,S} {3,D} {4,D} -2 *2 H u0 {1,S} -3 O u0 {1,D} -4 O u0 {1,D} +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( index = 76, - label = "S/H/triple", - group = + label = "O/H/OneDeC", + group = """ -1 *1 S u0 p[0,1] {2,S} {3,T} -2 *2 H u0 {1,S} -3 R!H ux {1,T} +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 77, - label = "S/H/triple_val4", - group = + label = "O/H/OneDeN", + group = """ -1 *1 S u0 p1 {2,S} {3,T} -2 *2 H u0 {1,S} -3 R!H ux {1,T} +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( index = 78, - label = "S/H/triple_val4C", - group = + label = "OSrad_O_H", + group = """ -1 *1 S u0 p1 {2,S} {3,T} -2 *2 H u0 {1,S} -3 C ux {1,T} +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [O,S] u1 {1,S} """, kinetics = None, ) entry( index = 79, - label = "S/H/triple_val4N", - group = + label = "Orad_O_H", + group = """ -1 *1 S u0 p1 {2,S} {3,T} +1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 N u0 {1,T} +3 O u1 {1,S} """, kinetics = None, ) entry( index = 80, - label = "S/H/triple_val4S", - group = + label = "Srad_O_H", + group = """ -1 *1 S u0 p1 {2,S} {3,T} +1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 S ux p[0,1] {1,T} +3 S u1 {1,S} """, kinetics = None, ) entry( index = 81, - label = "S/H/triple_val6", - group = + label = "S_H", + group = """ -1 *1 S u0 p0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 R!H ux {1,T} +1 *1 S u0 {2,S} +2 *2 H u0 {1,S} """, kinetics = None, ) entry( index = 82, - label = "S/H/triple_val6C", - group = + label = "S_pri-H_or_Val7-1", + group = """ -1 *1 S u0 p0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 C ux {1,T} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 83, - label = "S/H/triple_val6N", - group = + label = "S_pri", + group = """ -1 *1 S u0 p0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 N u0 {1,T} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 84, - label = "S/H/triple_val6S", - group = + label = "S_pri-F", + group = """ -1 *1 S u0 p0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 S ux p[0,1] {1,T} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( index = 85, - label = "Cd_H", - group = + label = "S_pri-Cl", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 [C,N] u0 {1,D} -3 *2 H u0 {1,S} -4 R u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 86, - label = "Cd_pri", - group = + label = "S_pri-Br", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 [Cd,N] u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 87, - label = "Cd/H2/NonDeC", - group = + label = "S/H/single", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} +1 *1 S u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 88, - label = "Cd/H2/NonDeN", - group = + label = "S/H/NonDeC", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 N3d u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( index = 89, - label = "Cd_sec", - group = + label = "S/H/NonDeS", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 [Cd,N] u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 R!H u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 S u0 {1,S} """, kinetics = None, ) entry( index = 90, - label = "Cd/H/NonDeC", - group = + label = "S/H/NonDeN", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 N u0 {1,S} """, kinetics = None, ) entry( index = 91, - label = "Cd/H/NonDeO", - group = + label = "S/H/NonDeO", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 O u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} """, kinetics = None, ) entry( index = 92, - label = "Cd/H/NonDeS", - group = + label = "S/H/OneDe", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 S u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 93, - label = "Cd/H/NonDeN", - group = + label = "S/H/Ct", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 [N3s,N5sc] u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( index = 94, - label = "Cd/H/OneDe", - group = + label = "S/H/Cb", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N3t,N3b,N5dc,N5ddc,N5tc,N5b] u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) entry( index = 95, - label = "Cd/H/Ct", - group = + label = "S/H/CO", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 Ct u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 CO u0 {1,S} """, kinetics = None, ) entry( index = 96, - label = "Cd/H/Cb", - group = + label = "S/H/Cd", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 Cb u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} +3 *2 H u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) entry( index = 97, - label = "Cd/H/CO", - group = + label = "S/H/CS", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 CO u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 CS u0 {1,S} {4,D} +3 *2 H u0 {1,S} +4 S u0 {2,D} """, kinetics = None, ) entry( index = 98, - label = "Cd/H/Cd", - group = + label = "S/H/Rad", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {6,S} -3 Cd u0 {1,S} {5,D} -4 *2 H u0 {1,S} -5 C u0 {3,D} -6 R u0 {2,S} +1 *1 S u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 R!H!Val7 u1 {1,S} """, kinetics = None, ) entry( index = 99, - label = "Cd/H/CS", - group = + label = "S/H/CRad", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 CS u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u1 {1,S} """, kinetics = None, ) entry( index = 100, - label = "Cd/H/DeN", - group = + label = "S/H/SRad", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} -4 [N3d,N3t,N3b,N5dc,N5ddc,N5tc,N5b] u0 {1,S} -5 R u0 {2,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 S u1 {1,S} """, kinetics = None, ) entry( index = 101, - label = "Cd_allenic", - group = + label = "S/H/NRad", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 *2 H u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 N u1 {1,S} +""", + kinetics = None, ) entry( index = 102, - label = "Cd_Cdd/H2", - group = + label = "S/H/ORad", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cdd u0 {1,D} -3 *2 H u0 {1,S} -4 H u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 O u1 {1,S} """, kinetics = None, ) entry( index = 103, - label = "Cb_H", - group = + label = "S/H/MulBondRad", + group = """ -1 *1 Cb u0 {2,B} {3,B} {4,S} -2 [Cb,Cbf] u0 {1,B} -3 [Cb,Cbf] u0 {1,B} -4 *2 H u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [Cd,CO,CS] u1 {1,S} """, kinetics = None, ) entry( index = 104, - label = "CO_H", - group = + label = "S/H/CORad", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 O u0 {1,D} -3 *2 H u0 {1,S} -4 R u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 CO u1 {1,S} """, kinetics = None, ) entry( index = 105, - label = "CO_pri", - group = + label = "S/H/CdRad", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 O u0 {1,D} -3 *2 H u0 {1,S} -4 H u0 {1,S} +1 *1 S2s u0 {2,S} {3,S} +2 Cd u1 {1,S} {4,D} +3 *2 H u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) entry( index = 106, - label = "CO_sec", - group = + label = "S/H/CSRad", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 O u0 {1,D} +1 *1 S2s u0 {2,S} {3,S} +2 CS u1 {1,S} {4,D} 3 *2 H u0 {1,S} -4 R!H u0 {1,S} +4 S u0 {2,D} """, kinetics = None, ) entry( index = 107, - label = "CO/H/NonDe", - group = + label = "S/H/double", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 O u0 {1,D} -3 *2 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 S u0 p[0,1] {2,S} {3,D} +2 *2 H u0 {1,S} +3 R!H!Val7 ux {1,D} """, kinetics = None, ) entry( index = 108, - label = "CO/H/Cs", - group = + label = "S/H/double_val4", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 O u0 {1,D} -3 *2 H u0 {1,S} -4 Cs u0 {1,S} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 R!H!Val7 ux {1,D} """, kinetics = None, ) entry( index = 109, - label = "CO/H/Cs\Cs|Cs", - group = + label = "S/H/double_val4C", + group = """ -1 *1 C u0 {2,S} {4,D} {5,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {6,S} -4 O u0 {1,D} -5 *2 H u0 {1,S} -6 Cs u0 {3,S} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 C ux {1,D} """, kinetics = None, ) entry( index = 110, - label = "CO/H/OneDe", - group = + label = "S/H/double_val4N", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 O u0 {1,D} -3 *2 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 N ux {1,D} """, kinetics = None, ) entry( index = 111, - label = "CS_H", - group = + label = "S/H/double_val4S", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 S u0 {1,D} -3 *2 H u0 {1,S} -4 R u0 {1,S} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 S ux {1,D} """, kinetics = None, ) entry( index = 112, - label = "CS_pri", - group = + label = "S/H/double_val4O", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 S u0 {1,D} -3 *2 H u0 {1,S} -4 H u0 {1,S} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 O ux {1,D} """, kinetics = None, ) entry( index = 113, - label = "CS_sec", - group = + label = "S/H/double_val6", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 S u0 {1,D} -3 *2 H u0 {1,S} -4 R!H u0 {1,S} +1 *1 S6d u0 p0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 R!H!Val7 ux {1,D} """, kinetics = None, ) entry( index = 114, - label = "CS/H/NonDeC", - group = + label = "S/H/double_val6C", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 S u0 {1,D} -3 *2 H u0 {1,S} -4 Cs u0 {1,S} +1 *1 S6d u0 p0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 C ux {1,D} """, kinetics = None, ) entry( index = 115, - label = "CS/H/NonDeO", - group = + label = "S/H/double_val6N", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 S u0 {1,D} -3 *2 H u0 {1,S} -4 O u0 {1,S} +1 *1 S6d u0 p0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 N ux {1,D} """, kinetics = None, ) entry( index = 116, - label = "CS/H/NonDeS", - group = + label = "S/H/double_val6S", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 S u0 {1,D} -3 *2 H u0 {1,S} -4 S u0 {1,S} +1 *1 S6d u0 p0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 S ux {1,D} """, kinetics = None, ) entry( index = 117, - label = "CS/H/OneDe", - group = + label = "S/H/double_val6O", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 S u0 {1,D} -3 *2 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 S6d u0 p0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 O u0 {1,D} """, kinetics = None, ) entry( index = 118, - label = "CS/H/Ct", - group = + label = "S/H/twoDoubles", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 S u0 {1,D} -3 *2 H u0 {1,S} -4 Ct u0 {1,S} +1 *1 S6dd u0 p0 {2,S} {3,D} {4,D} +2 *2 H u0 {1,S} +3 R!H!Val7 ux {1,D} +4 R!H!Val7 ux {1,D} """, kinetics = None, ) entry( index = 119, - label = "CS/H/Cb", - group = + label = "S/H/twoDoublesOO", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 S u0 {1,D} -3 *2 H u0 {1,S} -4 Cb u0 {1,S} +1 *1 S6dd u0 p0 {2,S} {3,D} {4,D} +2 *2 H u0 {1,S} +3 O u0 {1,D} +4 O u0 {1,D} """, kinetics = None, ) entry( index = 120, - label = "CS/H/CO", - group = + label = "S/H/triple", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 S u0 {1,D} -3 *2 H u0 {1,S} -4 CO u0 {1,S} +1 *1 S u0 p[0,1] {2,S} {3,T} +2 *2 H u0 {1,S} +3 R!H!Val7 ux {1,T} """, kinetics = None, ) entry( index = 121, - label = "CS/H/Cd", - group = + label = "S/H/triple_val4", + group = """ -1 *1 C u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 S u0 {1,D} -4 *2 H u0 {1,S} -5 C u0 {2,D} +1 *1 S u0 p1 {2,S} {3,T} +2 *2 H u0 {1,S} +3 R!H!Val7 ux {1,T} """, kinetics = None, ) entry( index = 122, - label = "CS/H/CS", - group = + label = "S/H/triple_val4C", + group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 S u0 {1,D} -3 *2 H u0 {1,S} -4 CS u0 {1,S} {5,D} -5 S u0 {4,D} +1 *1 S u0 p1 {2,S} {3,T} +2 *2 H u0 {1,S} +3 C ux {1,T} """, kinetics = None, ) entry( index = 123, - label = "Cs_H", - group = + label = "S/H/triple_val4N", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +1 *1 S u0 p1 {2,S} {3,T} 2 *2 H u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -5 R u0 {1,S} +3 N u0 {1,T} """, kinetics = None, ) entry( index = 124, - label = "C_methane", - group = + label = "S/H/triple_val4S", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +1 *1 S u0 p1 {2,S} {3,T} 2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +3 S ux p[0,1] {1,T} """, kinetics = None, ) entry( index = 125, - label = "C_pri", - group = + label = "S/H/triple_val6", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +1 *1 S u0 p0 {2,S} {3,T} 2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 R!H u0 {1,S} +3 R!H!Val7 ux {1,T} """, kinetics = None, ) entry( index = 126, - label = "C/H3/Cs", - group = + label = "S/H/triple_val6C", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {1,S} +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 C ux {1,T} """, kinetics = None, ) entry( index = 127, - label = "C/H3/Cs\H3", - group = + label = "S/H/triple_val6N", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} -7 H u0 {2,S} -8 H u0 {2,S} -""", +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 N u0 {1,T} +""", kinetics = None, ) entry( index = 128, - label = "C/H3/Cs\OneNonDe", - group = + label = "S/H/triple_val6S", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 [Cs,O,S] u0 {2,S} -7 H u0 {2,S} -8 H u0 {2,S} +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 S ux p[0,1] {1,T} """, kinetics = None, ) entry( index = 129, - label = "C/H3/Cs\H2\Cs", - group = + label = "Cd_H", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 Cs u0 {2,S} -7 H u0 {2,S} -8 H u0 {2,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 [C,N] u0 {1,D} +3 *2 H u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( index = 130, - label = "C/H3/Cs\H2\Cs|O", - group = + label = "Cd_pri-H_or_Val7-1", + group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 *2 H u0 {2,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 [O,S] u0 {3,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 [Cd,N] u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 [H,Val7] u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 131, - label = "C/H3/Cs\H2\O", - group = + label = "Cd_pri", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 [O,S] u0 {2,S} -7 H u0 {2,S} -8 H u0 {2,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 [Cd,N] u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 132, - label = "C/H3/Cs\TwoNonDe", - group = + label = "Cd/H2/NonDeC", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 [Cs,O,S] u0 {2,S} -7 [Cs,O,S] u0 {2,S} -8 H u0 {2,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 133, - label = "C/H3/Cs\H\Cs\O", - group = + label = "Cd/H2/NonDeN", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 Cs u0 {2,S} -7 [O,S] u0 {2,S} -8 H u0 {2,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 N3d u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 134, - label = "C/H3/Cs\H\Cs\Cs|O", - group = + label = "Cd_pri-F", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 Cs u0 {2,S} {9,S} -7 Cs u0 {2,S} -8 H u0 {2,S} -9 [O,S] u0 {6,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 [Cd,N] u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 135, - label = "C/H3/Cs\TwoDe", - group = + label = "Cd/H2/NonDeC-F", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 [Cd,CO,Cb,Ct] u0 {2,S} -7 [Cd,CO,Cb,Ct] u0 {2,S} -8 H u0 {2,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 136, - label = "1_methyl_CPD", - group = + label = "Cd/H2/NonDeN-F", + group = """ -1 *1 Cs u0 {6,S} {7,S} {8,S} {9,S} -2 Cd u0 {3,D} {6,S} -3 Cd u0 {2,D} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {4,D} {6,S} -6 Cs u0 {1,S} {2,S} {5,S} {10,S} -7 *2 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {1,S} -10 H u0 {6,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 N3d u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 137, - label = "C/H3/O", - group = + label = "Cd_pri-Cl", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 [Cd,N] u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 138, - label = "C/H3/S", - group = + label = "Cd/H2/NonDeC-Cl", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 139, - label = "C/H3/OneDe", - group = + label = "Cd/H2/NonDeN-Cl", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 N3d u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 140, - label = "C/H3/Ct", - group = + label = "Cd_pri-Br", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 [Cd,N] u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 141, - label = "C/H3/Cb", - group = + label = "Cd/H2/NonDeC-Br", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 142, - label = "C/H3/CO", - group = + label = "Cd/H2/NonDeN-Br", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 CO u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 N3d u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 143, - label = "C/H3/CS", - group = + label = "Cd_sec", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 CS u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 [Cd,N] u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 R!H!Val7 u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 144, - label = "C/H3/Cd", - group = + label = "Cd/H/NonDeC", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} 3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 C u0 {2,D} +4 Cs u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 145, - label = "2_methyl_CPD", - group = + label = "Cd/H/NonDeO", + group = """ -1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} -4 C u0 {2,S} {6,S} -5 Cd u0 {3,S} {6,D} -6 Cd u0 {4,S} {5,D} -7 *2 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 O u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 146, - label = "3_methyl_CPD", - group = + label = "Cd/H/NonDeS", + group = """ -1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {6,S} -4 Cd u0 {2,S} {5,D} -5 Cd u0 {4,D} {6,S} -6 C u0 {3,S} {5,S} -7 *2 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 S u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 147, - label = "C/H3/Cd\H_Cd\H2", - group = + label = "Cd/H/NonDeN", + group = """ -1 *1 C u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} {7,S} -3 Cd u0 {2,D} {8,S} {9,S} -4 *2 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 [N3s,N5sc] u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 148, - label = "C/H3/Cd\H_Cd\H\Cs", - group = + label = "Cd/H/OneDe", + group = """ -1 *1 C u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} {7,S} -3 Cd u0 {2,D} {8,S} {9,S} -4 *2 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N3t,N3b,N5dc,N5ddc,N5tc,N5b] u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 149, - label = "C/H3/Cd\Cs_Cd\H2", - group = + label = "Cd/H/Ct", + group = """ -1 *1 C u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} {7,S} -3 Cd u0 {2,D} {8,S} {9,S} -4 *2 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Cs u0 {2,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 Ct u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 150, - label = "Cs/H3/NonDeN", - group = + label = "Cd/H/Cb", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 N3s u0 {1,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 Cb u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 151, - label = "Cs/H3/OneDeN", - group = + label = "Cd/H/CO", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 [N3d,N5dc] u0 {1,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 CO u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 152, - label = "C_sec", - group = + label = "Cd/H/Cd", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 R!H u0 {1,S} -5 R!H u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {6,S} +3 Cd u0 {1,S} {5,D} +4 *2 H u0 {1,S} +5 C u0 {3,D} +6 R u0 {2,S} """, kinetics = None, ) entry( index = 153, - label = "C/H2/NonDeC", - group = + label = "Cd/H/CS", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 CS u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 154, - label = "C/H2/Cs/Cs\O", - group = + label = "Cd/H/DeN", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {1,S} -6 [O,S] u0 {2,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 [N3d,N3t,N3b,N5dc,N5ddc,N5tc,N5b] u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 155, - label = "C/H2/Cs/Cs\Cs|O", - group = + label = "Cd_allenic", + group = """ -1 *1 C u0 {2,S} {4,S} {5,S} {6,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {7,S} -4 *2 H u0 {1,S} -5 H u0 {1,S} -6 Cs u0 {1,S} -7 [O,S] u0 {3,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 *2 H u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( index = 156, - label = "C/H2/NonDeC_5ring", - group = + label = "Cd_Cdd/H_or_Val7/2", + group = """ -1 *1 C u0 {2,S} {3,S} {6,S} {7,S} -2 Cs u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} -4 Cs u0 {2,S} {5,S} -5 Cs u0 {3,S} {4,S} -6 *2 H u0 {1,S} -7 H u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 *2 H u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 157, - label = "C/H2/NonDeC_5ring_fused6_1", - group = + label = "Cd_Cdd/H2", + group = """ -1 *1 C u0 {2,S} {4,S} {8,S} {9,S} -2 Cs u0 {1,S} {5,S} {6,S} -3 Cs u0 {4,S} {5,S} {7,S} -4 Cs u0 {1,S} {3,S} -5 Cs u0 {2,S} {3,S} -6 Cs u0 {2,S} {7,S} -7 Cs u0 {3,S} {6,S} -8 *2 H u0 {1,S} -9 H u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 158, - label = "C/H2/NonDeC_5ring_fused6_2", - group = + label = "Cd_Cdd/H2-F", + group = """ -1 *1 C u0 {2,S} {3,S} {8,S} {9,S} -2 Cs u0 {1,S} {4,S} {6,S} -3 Cs u0 {1,S} {5,S} {7,S} -4 Cs u0 {2,S} {5,S} -5 Cs u0 {3,S} {4,S} -6 Cs u0 {2,S} {7,S} -7 Cs u0 {3,S} {6,S} -8 *2 H u0 {1,S} -9 H u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 159, - label = "C/H2/NonDeC_5ring_alpha6ring", - group = + label = "Cd_Cdd/H2-Cl", + group = """ -1 *1 C u0 {2,S} {4,S} {10,S} {11,S} -2 Cs u0 {1,S} {3,S} {6,S} -3 Cs u0 {2,S} {5,S} {7,S} -4 Cs u0 {1,S} {5,S} -5 Cs u0 {3,S} {4,S} -6 C u0 {2,S} {8,S} -7 C u0 {3,S} {9,S} -8 C u0 {6,S} {9,S} -9 C u0 {7,S} {8,S} -10 *2 H u0 {1,S} -11 H u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 160, - label = "C/H2/NonDeC_5ring_beta6ring", - group = + label = "Cd_Cdd/H2-Br", + group = """ -1 *1 C u0 {4,S} {5,S} {10,S} {11,S} -2 Cs u0 {3,S} {4,S} {6,S} -3 Cs u0 {2,S} {5,S} {7,S} -4 Cs u0 {1,S} {2,S} -5 Cs u0 {1,S} {3,S} -6 C u0 {2,S} {8,S} -7 C u0 {3,S} {9,S} -8 C u0 {6,S} {9,S} -9 C u0 {7,S} {8,S} -10 *2 H u0 {1,S} -11 H u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 161, - label = "C/H2/Cs\H3/Cs\H3", - group = + label = "Cb_H", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 *2 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {3,S} -10 H u0 {3,S} -11 H u0 {3,S} +1 *1 Cb u0 {2,B} {3,B} {4,S} +2 [Cb,Cbf] u0 {1,B} +3 [Cb,Cbf] u0 {1,B} +4 *2 H u0 {1,S} """, kinetics = None, ) entry( index = 162, - label = "C/H2/NonDeO", - group = + label = "CO_H", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( index = 163, - label = "C/H2/CsO", - group = + label = "CO_pri-H_or_Val7-1", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 164, - label = "C/H2/Cs\Cs2/O", - group = + label = "CO_pri", + group = """ -1 Cs u0 {2,S} {3,S} {4,S} {6,S} -2 *1 C u0 {1,S} {5,S} {7,S} {8,S} -3 C u0 {1,S} {9,S} {10,S} {11,S} -4 C u0 {1,S} {12,S} {13,S} {14,S} -5 O u0 {2,S} {15,S} -6 H u0 {1,S} -7 *2 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {3,S} -10 H u0 {3,S} -11 H u0 {3,S} -12 H u0 {4,S} -13 H u0 {4,S} -14 H u0 {4,S} -15 H u0 {5,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 165, - label = "C/H2/O2", - group = + label = "CO_pri-F", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} -5 O u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 166, - label = "C/H2/NonDeS", - group = + label = "CO_pri-Cl", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 S u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 167, - label = "C/H2/CsS", - group = + label = "CO_pri-Br", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 S u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 168, - label = "C/H2/NonDeN", - group = + label = "CO_sec", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 N u0 {1,S} -5 [Cs,O,S,N] u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 169, - label = "C/H2/OneDe", - group = + label = "CO/H/NonDe", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,CS,Cb] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( index = 170, - label = "C/H2/OneDeC", - group = + label = "CO/H/Cs", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,CS,Cb] u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 171, - label = "C/H2/CtCs", - group = + label = "CO/H/Cs\Cs|Cs", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {4,D} {5,S} +2 Cs u0 {1,S} {3,S} +3 Cs u0 {2,S} {6,S} +4 O u0 {1,D} +5 *2 H u0 {1,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( index = 172, - label = "C/H2/CbCs", - group = + label = "CO/H/OneDe", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cb u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 173, - label = "C/H2/COCs", - group = + label = "CS_H", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 CO u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( index = 174, - label = "C/H2/CO\H/Cs\H3", - group = + label = "CS_pri-H_or_Val7-1", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 CO u0 {1,S} {9,D} {10,S} -4 *2 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 O u0 {3,D} -10 H u0 {3,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 175, - label = "C/H2/CdCs", - group = + label = "CS_pri", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {2,D} +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 176, - label = "C/H2/Cd\H_Cd\H2/Cs\H3", - group = + label = "CS_pri-F", + group = """ -1 *1 C u0 {2,S} {3,S} {5,S} {6,S} -2 Cs u0 {1,S} {7,S} {8,S} {9,S} -3 Cd u0 {1,S} {4,D} {10,S} -4 Cd u0 {3,D} {11,S} {12,S} -5 *2 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} -10 H u0 {3,S} -11 H u0 {4,S} -12 H u0 {4,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 177, - label = "C/H2/CSCs", - group = + label = "CS_pri-Cl", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 CS u0 {1,S} {6,D} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {1,S} -6 S u0 {2,D} +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 178, - label = "C/H2/OneDeO", - group = + label = "CS_pri-Br", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,CS,Cb] u0 {1,S} -5 O u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 179, - label = "C/H2/OneDeS", - group = + label = "CS_sec", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,CS,Cb] u0 {1,S} -5 S u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 180, - label = "C/H2/CbS", - group = + label = "CS/H/NonDeC", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cb u0 {1,S} -5 S u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 181, - label = "C/H2/CtS", - group = + label = "CS/H/NonDeO", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Ct u0 {1,S} -5 S u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( index = 182, - label = "C/H2/CdS", - group = + label = "CS/H/NonDeS", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 S u0 {1,S} -6 C u0 {2,D} +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( index = 183, - label = "C/H2/CSS", - group = + label = "CS/H/OneDe", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 CS u0 {1,S} {6,D} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 S u0 {1,S} -6 S u0 {2,D} +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 184, - label = "C/H2/TwoDe", - group = + label = "CS/H/Ct", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Ct,CO,CS,Cb] u0 {1,S} -5 [Cd,Ct,CO,CS,Cb] u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( index = 185, - label = "C/H2/CtCt", - group = + label = "CS/H/Cb", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Ct u0 {1,S} -5 Ct u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( index = 186, - label = "C/H2/CtCb", - group = + label = "CS/H/CO", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Ct u0 {1,S} -5 Cb u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( index = 187, - label = "C/H2/CtCO", - group = + label = "CS/H/Cd", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Ct u0 {1,S} -5 CO u0 {1,S} +1 *1 C u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 S u0 {1,D} +4 *2 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 188, - label = "C/H2/CbCb", - group = + label = "CS/H/CS", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cb u0 {1,S} -5 Cb u0 {1,S} -""", +1 *1 C u0 {2,S} {3,D} {4,S} +2 CS u0 {1,S} {5,D} +3 S u0 {1,D} +4 *2 H u0 {1,S} +5 S u0 {2,D} +""", kinetics = None, ) entry( index = 189, - label = "C/H2/CbCO", - group = + label = "Cs_H", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cb u0 {1,S} -5 CO u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 R u0 {1,S} """, kinetics = None, ) entry( index = 190, - label = "C/H2/COCO", - group = + label = "C_methane-H_or_Val7-3", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 CO u0 {1,S} -5 CO u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 191, - label = "C/H2/CdCt", - group = + label = "C_methane", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {1,S} -6 C u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} """, kinetics = None, ) entry( index = 192, - label = "C/H2/CtCS", - group = + label = "CH3F", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Ct u0 {1,S} -5 CS u0 {1,S} {6,D} -6 S u0 {5,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {1,S} """, kinetics = None, ) entry( index = 193, - label = "C/H2/CdCb", - group = + label = "CH3Cl", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {1,S} -6 C u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 194, - label = "C/H2/CbCS", - group = + label = "CH3Br", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cb u0 {1,S} -5 CS u0 {1,S} {6,D} -6 S u0 {5,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 195, - label = "C/H2/CdCO", - group = + label = "CH2F2", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 CO u0 {1,S} -6 C u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} """, kinetics = None, ) entry( index = 196, - label = "C/H2/COCS", - group = + label = "CH2FCl", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 CO u0 {1,S} -5 CS u0 {1,S} {6,D} -6 S u0 {5,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 197, - label = "C/H2/CdCd", - group = + label = "CH2FBr", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 *2 H u0 {1,S} -5 H u0 {1,S} -6 C u0 {2,D} -7 C u0 {3,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 198, - label = "C/H2/CdCS", - group = + label = "CH2Cl2", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cd u0 {1,S} {6,D} -5 CS u0 {1,S} {7,D} -6 C u0 {4,D} -7 S u0 {5,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 199, - label = "C/H2/CSCS", - group = + label = "CH2ClBr", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 CS u0 {1,S} {6,D} -5 CS u0 {1,S} {7,D} -6 S u0 {4,D} -7 S u0 {5,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 200, - label = "C_ter", - group = + label = "CH2Br2", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} -5 R!H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 201, - label = "C/H/NonDe", - group = + label = "CHF3", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cs,O,S,N] u0 {1,S} -4 [Cs,O,S,N] u0 {1,S} -5 [Cs,O,S,N] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} """, kinetics = None, ) entry( index = 202, - label = "C/H/Cs3", - group = + label = "CHF2Cl", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 203, - label = "C/H/Cs2/Cs\O", - group = + label = "CHF2Br", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {6,S} -2 Cs u0 {1,S} {5,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [O,S] u0 {2,S} {15,S} -6 *2 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {3,S} -10 H u0 {3,S} -11 H u0 {3,S} -12 H u0 {4,S} -13 H u0 {4,S} -14 H u0 {4,S} -15 H u0 {5,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 204, - label = "C/H/Cs2/Cs\Cs|O", - group = + label = "CHFCl2", + group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cs u0 {1,S} {5,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {13,S} {14,S} {15,S} -5 Cs u0 {2,S} {12,S} {16,S} {17,S} -6 *2 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {3,S} -10 H u0 {3,S} -11 H u0 {3,S} -12 H u0 {5,S} -13 H u0 {4,S} -14 H u0 {4,S} -15 H u0 {4,S} -16 H u0 {5,S} -17 [O,S] u0 {5,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 205, - label = "C/H/Cs3_5ring", - group = + label = "CHFClBr", + group = """ -1 *1 C u0 {2,S} {3,S} {6,S} {7,S} -2 Cs u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} -4 Cs u0 {2,S} {5,S} -5 Cs u0 {3,S} {4,S} -6 *2 H u0 {1,S} -7 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 206, - label = "C/H/Cs3_5ring_fused6", - group = + label = "CHFBr2", + group = """ -1 *1 C u0 {3,S} {4,S} {5,S} {8,S} -2 Cs u0 {3,S} {6,S} {7,S} -3 Cs u0 {1,S} {2,S} -4 Cs u0 {1,S} {6,S} -5 Cs u0 {1,S} {7,S} -6 Cs u0 {2,S} {4,S} -7 Cs u0 {2,S} {5,S} -8 *2 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 207, - label = "C/H/Cs3_5ring_adj5", - group = + label = "CHCl3", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {9,S} -2 Cs u0 {1,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} -4 Cs u0 {1,S} {8,S} -5 Cs u0 {2,S} {7,S} -6 Cs u0 {2,S} {8,S} -7 Cs u0 {3,S} {5,S} -8 Cs u0 {4,S} {6,S} -9 *2 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 208, - label = "C/H/Cs2N", - group = + label = "CHCl2Br", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 N u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 209, - label = "C/H/NDMustO", - group = + label = "CHClBr2", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 210, - label = "C/H/Cs2O", - group = + label = "CHBr3", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 O u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 211, - label = "C/H/CsO2", - group = + label = "C_pri-H_or_Val7-2", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 O u0 {1,S} -4 O u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 212, - label = "C/H/O3", - group = + label = "C_pri", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 O u0 {1,S} -4 O u0 {1,S} -5 O u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 213, - label = "C/H/NDMustS", - group = + label = "C/H3/Cs", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 S u0 {1,S} -4 [Cs,S] u0 {1,S} -5 [Cs,S] u0 {1,S} -""", - kinetics = None, +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, ) entry( index = 214, - label = "C/H/Cs2S", - group = + label = "C/H3/Cs\H3", + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 S u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} """, kinetics = None, ) entry( index = 215, - label = "C/H/CsS2", - group = + label = "C/H3/Cs\OneNonDe", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 S u0 {1,S} -4 S u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 [Cs,O,S] u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} """, kinetics = None, ) entry( index = 216, - label = "C/H/S3", - group = + label = "C/H3/Cs\H2\Cs", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 S u0 {1,S} -4 S u0 {1,S} -5 S u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 Cs u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} """, kinetics = None, ) entry( index = 217, - label = "C/H/NDMustOS", - group = + label = "C/H3/Cs\H2\Cs|O", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 O u0 {1,S} -4 S u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 [O,S] u0 {3,S} """, kinetics = None, ) entry( index = 218, - label = "C/H/CsOS", - group = + label = "C/H3/Cs\H2\O", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 O u0 {1,S} -4 S u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 [O,S] u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} """, kinetics = None, ) entry( index = 219, - label = "C/H/OneDe", - group = + label = "C/H3/Cs\TwoNonDe", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 [Cs,O,S] u0 {2,S} +7 [Cs,O,S] u0 {2,S} +8 H u0 {2,S} """, kinetics = None, ) entry( index = 220, - label = "C/H/Cs2", - group = + label = "C/H3/Cs\H\Cs\O", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 Cs u0 {2,S} +7 [O,S] u0 {2,S} +8 H u0 {2,S} """, kinetics = None, ) entry( index = 221, - label = "C/H/Cs2Ct", - group = + label = "C/H3/Cs\H\Cs\Cs|O", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 [O,S] u0 {3,S} """, kinetics = None, ) entry( index = 222, - label = "C/H/Cs2Cb", - group = + label = "C/H3/Cs\TwoDe", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 [Cd,CO,Cb,Ct] u0 {2,S} +7 [Cd,CO,Cb,Ct] u0 {2,S} +8 H u0 {2,S} """, kinetics = None, ) entry( index = 223, - label = "C/H/Cs2CO", - group = + label = "1_methyl_CPD", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 Cs u0 {2,S} {3,S} {4,S} {7,S} +2 *1 Cs u0 {1,S} {8,S} {9,S} {10,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} {6,S} +6 Cd u0 {4,D} {5,S} +7 H u0 {1,S} +8 *2 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {2,S} """, kinetics = None, ) entry( index = 224, - label = "C/H/Cs2Cd", - group = + label = "C/H3/O", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 *2 H u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 C u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O u0 {1,S} """, kinetics = None, ) entry( index = 225, - label = "C/H/Cs2CS", - group = + label = "C/H3/S", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 CS u0 {1,S} {6,D} -3 *2 H u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 S u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S u0 {1,S} """, kinetics = None, ) entry( index = 226, - label = "C/H/CsO", - group = + label = "C/H3/OneDe", + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 {1,S} -5 Cs u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 227, - label = "C/H/CsS", - group = + label = "C/H3/Ct", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 S u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {1,S} """, kinetics = None, ) entry( index = 228, - label = "C/H/CbCsS", - group = + label = "C/H3/Cb", + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 Cb u0 {1,S} -4 S u0 {1,S} -5 Cs u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {1,S} """, kinetics = None, ) entry( index = 229, - label = "C/H/CtCsS", - group = + label = "C/H3/CO", + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 Ct u0 {1,S} -4 S u0 {1,S} -5 Cs u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 CO u0 {1,S} """, kinetics = None, ) entry( index = 230, - label = "C/H/CdCsS", - group = + label = "C/H3/CS", + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 *2 H u0 {1,S} -4 S u0 {1,S} -5 Cs u0 {1,S} -6 C u0 {2,D} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 CS u0 {1,S} """, kinetics = None, ) entry( index = 231, - label = "C/H/CSCsS", - group = + label = "C/H3/Cd", + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 CS u0 {1,S} {6,D} +2 Cd u0 {1,S} {6,D} 3 *2 H u0 {1,S} -4 S u0 {1,S} -5 Cs u0 {1,S} -6 S u0 {2,D} +4 H u0 {1,S} +5 H u0 {1,S} +6 C u0 {2,D} """, kinetics = None, ) entry( index = 232, - label = "C/H/OO", - group = + label = "2_methyl_CPD", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 {1,S} -5 O u0 {1,S} +1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {5,S} +4 C u0 {2,S} {6,S} +5 Cd u0 {3,S} {6,D} +6 Cd u0 {4,S} {5,D} +7 *2 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {1,S} """, kinetics = None, ) entry( index = 233, - label = "C/H/OS", - group = + label = "3_methyl_CPD", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 {1,S} -5 S u0 {1,S} +1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {6,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 C u0 {3,S} {5,S} +7 *2 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {1,S} """, kinetics = None, ) entry( index = 234, - label = "C/H/SS", - group = + label = "C/H3/Cd\H_Cd\H2", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 S u0 {1,S} -5 S u0 {1,S} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( index = 235, - label = "C/H/TwoDe", - group = + label = "C/H3/Cd\H_Cd\H\Cs", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( index = 236, - label = "C/H/Cs", - group = + label = "C/H3/Cd\Cs_Cd\H2", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cs u0 {2,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( index = 237, - label = "C/H/CtCt", - group = + label = "Cs/H3/NonDeN", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 N3s u0 {1,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} """, kinetics = None, ) entry( index = 238, - label = "C/H/CtCb", - group = + label = "Cs/H3/OneDeN", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Ct u0 {1,S} -4 Cb u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 [N3d,N5dc] u0 {1,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} """, kinetics = None, ) entry( index = 239, - label = "C/H/CtCO", - group = + label = "C_pri-HF", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Ct u0 {1,S} -4 CO u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 240, - label = "C/H/CbCb", - group = + label = "C/H3/O-HF", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Cb u0 {1,S} -4 Cb u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 O u0 {1,S} """, kinetics = None, ) entry( index = 241, - label = "C/H/CbCO", - group = + label = "C/H3/S-HF", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Cb u0 {1,S} -4 CO u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 S u0 {1,S} """, kinetics = None, ) entry( index = 242, - label = "C/H/COCO", - group = + label = "C/H3/OneDe-HF", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 CO u0 {1,S} -4 CO u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 243, - label = "C/H/CdCt", - group = + label = "C/H3/Ct-HF", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 *2 H u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {1,S} -6 C u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Ct u0 {1,S} """, kinetics = None, ) entry( index = 244, - label = "C/H/CtCS", - group = + label = "C/H3/Cb-HF", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Ct u0 {1,S} -4 CS u0 {1,S} {6,D} -5 Cs u0 {1,S} -6 S u0 {4,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Cb u0 {1,S} """, kinetics = None, ) entry( index = 245, - label = "C/H/CdCb", - group = + label = "C/H3/CO-HF", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 *2 H u0 {1,S} -4 Cb u0 {1,S} -5 Cs u0 {1,S} -6 C u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 CO u0 {1,S} """, kinetics = None, ) entry( index = 246, - label = "C/H/CbCS", - group = + label = "C/H3/CS-HF", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Cb u0 {1,S} -4 CS u0 {1,S} -5 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 CS u0 {1,S} """, kinetics = None, ) entry( index = 247, - label = "C/H/CdCO", - group = + label = "C/H3/Cd-HF", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 *2 H u0 {1,S} -4 CO u0 {1,S} -5 Cs u0 {1,S} -6 C u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {1,S} +6 C u0 {2,D} """, kinetics = None, ) entry( index = 248, - label = "C/H/COCS", - group = + label = "Cs/H3/NonDeN-HF", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 CO u0 {1,S} -4 CS u0 {1,S} {6,D} -5 Cs u0 {1,S} -6 S u0 {4,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 N3s u0 {1,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {1,S} """, kinetics = None, ) entry( index = 249, - label = "C/H/CdCd", - group = + label = "Cs/H3/OneDeN-HF", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 *2 H u0 {1,S} -5 Cs u0 {1,S} -6 C u0 {2,D} -7 C u0 {3,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 [N3d,N5dc] u0 {1,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {1,S} """, kinetics = None, ) entry( index = 250, - label = "C/H/CdCS", - group = + label = "C_pri-HCl", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {6,D} -4 CS u0 {1,S} {7,D} -5 Cs u0 {1,S} -6 C u0 {3,D} -7 S u0 {4,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 251, - label = "C/H/CSCS", - group = + label = "C/H3/Cs-HCl", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 CS u0 {1,S} {6,D} -4 CS u0 {1,S} {7,D} -5 Cs u0 {1,S} -6 S u0 {3,D} -7 S u0 {4,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) entry( index = 252, - label = "C/H/TDMustO", - group = + label = "C/H3/O-HCl", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 O u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 O u0 {1,S} """, kinetics = None, ) entry( index = 253, - label = "C/H/TDMustS", - group = + label = "C/H3/S-HCl", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 S u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 S u0 {1,S} """, kinetics = None, ) entry( index = 254, - label = "C/H/ThreeDe", - group = + label = "C/H3/OneDe-HCl", + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, @@ -3572,2776 +3384,12639 @@ entry( index = 255, - label = "N3_H", - group = + label = "C/H3/Ct-HCl", + group = """ -1 *1 [N3s,N3d] u0 {2,S} -2 *2 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Ct u0 {1,S} """, kinetics = None, ) entry( index = 256, - label = "N3s_H", - group = + label = "C/H3/Cb-HCl", + group = """ -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cb u0 {1,S} """, kinetics = None, ) entry( index = 257, - label = "NH3", - group = + label = "C/H3/CO-HCl", + group = """ -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 CO u0 {1,S} """, kinetics = None, ) entry( index = 258, - label = "N3s_pri_H", - group = + label = "C/H3/CS-HCl", + group = """ -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 R!H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 CS u0 {1,S} """, kinetics = None, ) entry( index = 259, - label = "N3s/H2/NonDe", - group = + label = "C/H3/Cd-HCl", + group = """ -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 [N3s,Cs,O2s] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {1,S} +6 C u0 {2,D} """, kinetics = None, ) entry( index = 260, - label = "N3s/H2/NonDeC", - group = + label = "Cs/H3/NonDeN-HCl", + group = """ -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 N3s u0 {1,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 261, - label = "N3s/H2/NonDeO", - group = + label = "Cs/H3/OneDeN-HCl", + group = """ -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 O2s u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 [N3d,N5dc] u0 {1,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 262, - label = "N3s/H2/NonDeN", - group = + label = "C_pri-HBr", + group = """ -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 N3s u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 263, - label = "N3s/H2/OneDe", - group = + label = "C/H3/Cs-HBr", + group = """ -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Cdd,Ct,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) entry( index = 264, - label = "N3s/H2/OneDeN", - group = + label = "C/H3/Cs\H3-HBrBrBrBr", + group = """ -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 [N3d,N5dc] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} +6 Br1s u0 {2,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 265, - label = "N3s_sec_H", - group = + label = "C/H3/Cs\OneNonDe-HBrBrBr", + group = """ -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} +6 [Cs,O,S] u0 {2,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 266, - label = "N3d_H", - group = + label = "C/H3/Cs\H2\Cs-HBrBrBr", + group = """ -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 R!H u0 {1,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} +6 Cs u0 {2,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 267, - label = "N3d/H/NonDe", - group = + label = "C/H3/Cs\H2\O-HBrBrBr", + group = """ -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 [N3d,O2d,Cd] u0 {1,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} +6 [O,S] u0 {2,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 268, - label = "N3d/H/NonDeC", - group = + label = "C/H3/Cs\TwoNonDe-HBrBr", + group = """ -1 Cd u0 {2,D} {3,S} {4,S} -2 *1 N3d u0 {1,D} {5,S} -3 R u0 {1,S} -4 R u0 {1,S} -5 *2 H u0 {2,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} +6 [Cs,O,S] u0 {2,S} +7 [Cs,O,S] u0 {2,S} +8 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 269, - label = "N3d/H/NonDeO", - group = + label = "C/H3/Cs\H\Cs\O-HBrBr", + group = """ -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 O2d u0 {1,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} +6 Cs u0 {2,S} +7 [O,S] u0 {2,S} +8 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 270, - label = "N3d/H/NonDeN", - group = + label = "C/H3/Cs\H\Cs\Cs|O-HBrBr", + group = """ -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 N3d u0 {1,D} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} +4 Cs u0 {1,S} +5 Br1s u0 {1,S} +6 *2 H u0 {2,S} +7 H u0 {2,S} +8 Br1s u0 {2,S} +9 [O,S] u0 {3,S} """, kinetics = None, ) entry( index = 271, - label = "N3d/H/OneDe", - group = + label = "C/H3/Cs\TwoDe-HBrBr", + group = """ -1 *1 N3d u0 {2,D} {3,S} -2 Cdd u0 {1,D} {4,D} -3 *2 H u0 {1,S} -4 R!H u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} +6 [Cd,CO,Cb,Ct] u0 {2,S} +7 [Cd,CO,Cb,Ct] u0 {2,S} +8 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 272, - label = "N3d/H/CddO", - group = + label = "1_methyl_CPD-HBrBr", + group = """ -1 *1 N3d u0 {2,D} {3,S} -2 Cdd u0 {1,D} {4,D} -3 *2 H u0 {1,S} -4 O2d u0 {2,D} +1 Cs u0 {2,S} {3,S} {4,S} {7,S} +2 *1 Cs u0 {1,S} {8,S} {9,S} {10,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} {6,S} +6 Cd u0 {4,D} {5,S} +7 Br1s u0 {1,S} +8 *2 H u0 {2,S} +9 H u0 {2,S} +10 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 273, - label = "N5_H", - group = + label = "C/H3/Cs\H2\Cs|O-HHHBr", + group = """ -1 *1 [N5sc,N5dc,N5ddc,N5tc,N5b] u0 p0 c+1 {2,S} -2 *2 H u0 {1,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} +7 H u0 {2,S} +8 Br1s u0 {2,S} +9 [O,S] u0 {3,S} """, kinetics = None, ) entry( index = 274, - label = "N5dc_H", - group = + label = "C/H3/O-HBr", + group = """ -1 *1 N5dc u0 p0 c+1 {2,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 O u0 {1,S} """, kinetics = None, ) entry( index = 275, - label = "N5dc/H/NonDeOO", - group = + label = "C/H3/S-HBr", + group = """ -1 *1 N5dc u0 p0 c+1 {2,S} {3,S} {4,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 O2s u0 {1,S} -4 O2d u0 {1,D} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 S u0 {1,S} """, kinetics = None, ) entry( index = 276, - label = "HCl", - group = + label = "C/H3/OneDe-HBr", + group = """ -1 *1 Cl1s u0 {2,S} -2 *2 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 277, - label = "Y_1centerquadrad", - group = "OR{C_quintet, C_triplet}", + label = "C/H3/Ct-HBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 Ct u0 {1,S} +""", kinetics = None, ) entry( index = 278, - label = "C_quintet", - group = + label = "C/H3/Cb-HBr", + group = """ -1 *3 C u4 p0 +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 Cb u0 {1,S} """, kinetics = None, ) entry( index = 279, - label = "C_triplet", - group = + label = "C/H3/CO-HBr", + group = """ -1 *3 C u2 p1 +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 CO u0 {1,S} """, kinetics = None, ) entry( index = 280, - label = "Y_1centertrirad", - group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", + label = "C/H3/CS-HBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 CS u0 {1,S} +""", kinetics = None, ) entry( index = 281, - label = "N_atom_quartet", - group = + label = "C/H3/Cd-HBr", + group = """ -1 *3 N u3 p1 +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} +6 C u0 {2,D} """, kinetics = None, ) entry( index = 282, - label = "N_atom_doublet", - group = + label = "2_methyl_CPD-HBr", + group = """ -1 *3 N u1 p2 +1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {5,S} +4 C u0 {2,S} {6,S} +5 Cd u0 {3,S} {6,D} +6 Cd u0 {4,S} {5,D} +7 *2 H u0 {1,S} +8 H u0 {1,S} +9 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 283, - label = "CH_quartet", - group = + label = "3_methyl_CPD-HBr", + group = """ -1 *3 C u3 p0 {2,S} -2 H u0 p0 {1,S} +1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {6,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 C u0 {3,S} {5,S} +7 *2 H u0 {1,S} +8 H u0 {1,S} +9 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 284, - label = "CH_doublet", - group = + label = "C/H3/Cd\H_Cd\H2-HBrBrBrBr", + group = """ -1 *3 C u1 p1 {2,S} -2 H u0 {1,S} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 Br1s u0 {1,S} +7 Br1s u0 {2,S} +8 Br1s u0 {3,S} +9 Br1s u0 {3,S} """, kinetics = None, ) entry( index = 285, - label = "Y_1centerbirad", - group = + label = "C/H3/Cd\H_Cd\H\Cs-HBrBrBr", + group = """ -1 *3 [Cs,Cd,CO,CS,O,S,N] u2 +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 Br1s u0 {1,S} +7 Br1s u0 {2,S} +8 Cs u0 {3,S} +9 Br1s u0 {3,S} """, kinetics = None, ) entry( index = 286, - label = "O_atom_triplet", - group = + label = "C/H3/Cd\Cs_Cd\H2-HBrBrBr", + group = """ -1 *3 O u2 +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 Br1s u0 {1,S} +7 Cs u0 {2,S} +8 Br1s u0 {3,S} +9 Br1s u0 {3,S} """, kinetics = None, ) entry( index = 287, - label = "S_atom_triplet", - group = + label = "Cs/H3/NonDeN-HBr", + group = """ -1 *3 S u2 +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 N3s u0 {1,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 288, - label = "CH2_triplet", - group = + label = "Cs/H3/OneDeN-HBr", + group = """ -1 *3 Cs u2 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 [N3d,N5dc] u0 {1,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 289, - label = "NH_triplet", - group = + label = "C_pri-FF", + group = """ -1 *3 N3s u2 {2,S} -2 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 290, - label = "Y_rad", - group = + label = "C/H3/O-FF", + group = """ -1 *3 R u1 +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 O u0 {1,S} """, kinetics = None, ) entry( index = 291, - label = "H_rad", - group = + label = "C/H3/S-FF", + group = """ -1 *3 H u1 +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 S u0 {1,S} """, kinetics = None, ) entry( index = 292, - label = "Y_2centeradjbirad", - group = + label = "C/H3/OneDe-FF", + group = """ -1 *3 [Ct,O2s,S2s] u1 {2,[S,T]} -2 [Ct,O2s,S2s] u1 {1,[S,T]} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 293, - label = "O2b", - group = + label = "C/H3/Ct-FF", + group = """ -1 *3 O2s u1 {2,S} -2 O2s u1 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Ct u0 {1,S} """, kinetics = None, ) entry( index = 294, - label = "S2b", - group = + label = "C/H3/Cb-FF", + group = """ -1 *3 S2s u1 p2 {2,S} -2 S2s u1 p2 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Cb u0 {1,S} """, kinetics = None, ) entry( index = 295, - label = "C2b", - group = + label = "C/H3/CO-FF", + group = """ -1 *3 Ct u1 {2,T} -2 Ct u1 {1,T} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 CO u0 {1,S} """, kinetics = None, ) entry( index = 296, - label = "Ct_rad", - group = + label = "C/H3/CS-FF", + group = """ -1 *3 C u1 {2,T} -2 [C,N] u0 {1,T} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 CS u0 {1,S} """, kinetics = None, ) entry( index = 297, - label = "Ct_rad/Ct", - group = + label = "C/H3/Cd-FF", + group = """ -1 *3 Ct u1 {2,T} -2 Ct u0 {1,T} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} +6 C u0 {2,D} """, kinetics = None, ) entry( index = 298, - label = "Ct_rad/N", - group = + label = "Cs/H3/NonDeN-FF", + group = """ -1 *3 Ct u1 {2,T} -2 [N3t,N5tc] u0 {1,T} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 N3s u0 {1,S} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} """, kinetics = None, ) entry( index = 299, - label = "O_rad", - group = + label = "Cs/H3/OneDeN-FF", + group = """ -1 *3 O u1 {2,S} -2 R u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 [N3d,N5dc] u0 {1,S} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} """, kinetics = None, ) entry( index = 300, - label = "O_pri_rad", - group = + label = "C/H3/Cs\H2\Cs|O-FFFF", + group = """ -1 *3 O u1 {2,S} -2 H u0 {1,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} +6 *2 H u0 {2,S} +7 F1s u0 {2,S} +8 F1s u0 {2,S} +9 [O,S] u0 {3,S} """, kinetics = None, ) entry( index = 301, - label = "O_sec_rad", - group = + label = "C_pri-FCl", + group = """ -1 *3 O u1 {2,S} -2 R!H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 302, - label = "O_rad/NonDeC", - group = + label = "C/H3/Cs-FCl", + group = """ -1 *3 O u1 {2,S} -2 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) entry( index = 303, - label = "O_rad/Cs\H2\Cs|H|Cs2", - group = + label = "C/H3/O-FCl", + group = """ -1 C u0 {2,S} {3,S} {4,S} {5,S} -2 C u0 {1,S} {7,S} {8,S} {9,S} -3 Cs u0 {1,S} {6,S} {10,S} {11,S} -4 C u0 {1,S} {12,S} {13,S} {14,S} -5 H u0 {1,S} -6 *3 O u1 {3,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} -10 H u0 {3,S} -11 H u0 {3,S} -12 H u0 {4,S} -13 H u0 {4,S} -14 H u0 {4,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 O u0 {1,S} """, kinetics = None, ) entry( index = 304, - label = "O_rad/NonDeO", - group = + label = "C/H3/S-FCl", + group = """ -1 *3 O u1 {2,S} -2 O u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 S u0 {1,S} """, kinetics = None, ) entry( index = 305, - label = "OOC", - group = + label = "C/H3/OneDe-FCl", + group = """ -1 O u0 {2,S} {3,S} -2 *3 O u1 {1,S} -3 C u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 306, - label = "O_rad/NonDeN", - group = + label = "C/H3/Ct-FCl", + group = """ -1 *3 O u1 {2,S} -2 N3s u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Ct u0 {1,S} """, kinetics = None, ) entry( index = 307, - label = "O_rad/OneDe", - group = + label = "C/H3/Cb-FCl", + group = """ -1 *3 O u1 {2,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N3t,N5dc] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cb u0 {1,S} """, kinetics = None, ) entry( index = 308, - label = "O_rad/OneDeC", - group = + label = "C/H3/CO-FCl", + group = """ -1 *3 O u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 CO u0 {1,S} """, kinetics = None, ) entry( index = 309, - label = "O_rad/Cd", - group = + label = "C/H3/CS-FCl", + group = """ -1 Cd u0 {2,S} {3,D} -2 *3 O u1 {1,S} -3 [Cd,Cdd] u0 {1,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 CS u0 {1,S} """, kinetics = None, ) entry( index = 310, - label = "O_rad/Cd\H_Cd\H2", - group = + label = "C/H3/Cd-FCl", + group = """ -1 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} {6,S} -3 *3 O u1 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {1,S} +6 C u0 {2,D} """, kinetics = None, ) entry( index = 311, - label = "O_rad/Cd\H_Cd\H\Cs", - group = + label = "Cs/H3/NonDeN-FCl", + group = """ -1 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} {6,S} -3 *3 O u1 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 N3s u0 {1,S} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 312, - label = "O_rad/Cd\H_Cd\Cs2", - group = + label = "Cs/H3/OneDeN-FCl", + group = """ -1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} {6,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 [N3d,N5dc] u0 {1,S} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 313, - label = "O_rad/Cd\Cs_Cd\H2", - group = + label = "C_pri-FBr", + group = """ -1 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} {6,S} -3 *3 O u1 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 314, - label = "O_rad/Cd\Cs_Cd\H\Cs", - group = + label = "C/H3/Cs-FBr", + group = """ -1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} {6,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) entry( index = 315, - label = "O_rad/Cd\Cs_Cd\Cs2", - group = + label = "C/H3/Cs\H2\Cs-FBrBrBr", + group = """ -1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} {6,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {1,S} +6 Cs u0 {2,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 316, - label = "O_rad/OneDeN", - group = + label = "C/H3/Cs\H2\O-FBrBrBr", + group = """ -1 *3 O u1 {2,S} -2 [N3d,N3t,N5dc] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {1,S} +6 [O,S] u0 {2,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 317, - label = "InChI=1S/NO3/c2-1(3)4", - group = + label = "C/H3/Cs\H\Cs\O-FBrBr", + group = """ -1 *3 O2s u1 {2,S} -2 N5dc u0 {1,S} {3,D} {4,S} -3 O2d u0 {2,D} -4 O2s u0 {2,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {1,S} +6 Cs u0 {2,S} +7 [O,S] u0 {2,S} +8 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 318, - label = "S_rad", - group = + label = "C/H3/Cs\H\Cs\Cs|O-FBrBr", + group = """ -1 *3 S u1 +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} +4 Cs u0 {1,S} +5 Br1s u0 {1,S} +6 *2 H u0 {2,S} +7 F1s u0 {2,S} +8 Br1s u0 {2,S} +9 [O,S] u0 {3,S} """, kinetics = None, ) entry( index = 319, - label = "S_pri_rad", - group = + label = "1_methyl_CPD-FBrBr", + group = """ -1 *3 S2s u1 {2,S} -2 H u0 {1,S} +1 Cs u0 {2,S} {3,S} {4,S} {7,S} +2 *1 Cs u0 {1,S} {8,S} {9,S} {10,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} {6,S} +6 Cd u0 {4,D} {5,S} +7 Br1s u0 {1,S} +8 *2 H u0 {2,S} +9 F1s u0 {2,S} +10 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 320, - label = "S_rad/single", - group = + label = "C/H3/O-FBr", + group = """ -1 *3 S u1 {2,S} -2 R!H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 O u0 {1,S} """, kinetics = None, ) entry( index = 321, - label = "S_rad/NonDeC", - group = + label = "C/H3/S-FBr", + group = """ -1 *3 S2s u1 {2,S} -2 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 S u0 {1,S} """, kinetics = None, ) entry( index = 322, - label = "S_rad/NonDeS", - group = + label = "C/H3/OneDe-FBr", + group = """ -1 *3 S2s u1 {2,S} -2 S u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 323, - label = "S_rad/NonDeN", - group = + label = "C/H3/Ct-FBr", + group = """ -1 *3 S2s u1 {2,S} -2 N u0 p1 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 Ct u0 {1,S} """, kinetics = None, ) entry( index = 324, - label = "S_rad/NonDeO", - group = + label = "C/H3/Cb-FBr", + group = """ -1 *3 S2s u1 {2,S} -2 O u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cb u0 {1,S} """, kinetics = None, ) entry( index = 325, - label = "S_rad/OneDe", - group = + label = "C/H3/CO-FBr", + group = """ -1 *3 S2s u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 CO u0 {1,S} """, kinetics = None, ) entry( index = 326, - label = "S_rad/Ct", - group = + label = "C/H3/CS-FBr", + group = """ -1 *3 S2s u1 {2,S} -2 Ct u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 CS u0 {1,S} """, kinetics = None, ) entry( index = 327, - label = "S_rad/Cb", - group = + label = "C/H3/Cd-FBr", + group = """ -1 *3 S2s u1 {2,S} -2 Cb u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {1,S} +6 C u0 {2,D} """, kinetics = None, ) entry( index = 328, - label = "S_rad/CO", - group = + label = "2_methyl_CPD-FBr", + group = """ -1 *3 S2s u1 {2,S} -2 CO u0 {1,S} +1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {5,S} +4 C u0 {2,S} {6,S} +5 Cd u0 {3,S} {6,D} +6 Cd u0 {4,S} {5,D} +7 *2 H u0 {1,S} +8 F1s u0 {1,S} +9 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 329, - label = "S_rad/Cd", - group = + label = "3_methyl_CPD-FBr", + group = """ -1 Cd u0 {2,S} {3,D} -2 *3 S2s u1 {1,S} -3 C u0 {1,D} +1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {6,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 C u0 {3,S} {5,S} +7 *2 H u0 {1,S} +8 F1s u0 {1,S} +9 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 330, - label = "S_rad/CS", - group = + label = "C/H3/Cd\H_Cd\H2-FBrBrBrBr", + group = """ -1 *3 S2s u1 {2,S} -2 CS u0 {1,S} {3,D} -3 S u0 {2,D} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 F1s u0 {1,S} +6 Br1s u0 {1,S} +7 Br1s u0 {2,S} +8 Br1s u0 {3,S} +9 Br1s u0 {3,S} """, kinetics = None, ) entry( index = 331, - label = "S_rad/double", - group = + label = "C/H3/Cd\H_Cd\H\Cs-FBrBrBr", + group = """ -1 *3 S u1 p[0,1] {2,D} -2 R!H u0 {1,D} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 F1s u0 {1,S} +6 Br1s u0 {1,S} +7 Br1s u0 {2,S} +8 Cs u0 {3,S} +9 Br1s u0 {3,S} """, kinetics = None, ) entry( index = 332, - label = "S_rad/double_val4", - group = + label = "C/H3/Cd\Cs_Cd\H2-FBrBrBr", + group = """ -1 *3 S u1 p1 {2,D} -2 R!H u0 {1,D} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 F1s u0 {1,S} +6 Br1s u0 {1,S} +7 Cs u0 {2,S} +8 Br1s u0 {3,S} +9 Br1s u0 {3,S} """, kinetics = None, ) entry( index = 333, - label = "S_rad/double_val4C", - group = + label = "Cs/H3/NonDeN-FBr", + group = """ -1 *3 S u1 p1 {2,D} -2 C u0 {1,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 N3s u0 {1,S} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 334, - label = "S_rad/double_val4N", - group = + label = "Cs/H3/OneDeN-FBr", + group = """ -1 *3 S u1 p1 {2,D} -2 N u0 {1,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 [N3d,N5dc] u0 {1,S} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 335, - label = "S_rad/double_val4S", - group = + label = "C_pri-ClCl", + group = """ -1 *3 S u1 p1 {2,D} -2 S u0 {1,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 336, - label = "S_rad/double_val4O", - group = + label = "C/H3/Cs-ClCl", + group = """ -1 *3 S u1 p1 {2,D} -2 O u0 {1,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) entry( index = 337, - label = "S_rad/double_val6", - group = + label = "C/H3/Cs\H2\Cs|O-ClClClCl", + group = """ -1 *3 [S6d,S6dc] u1 p0 {2,D} -2 R!H u0 {1,D} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +6 *2 H u0 {2,S} +7 Cl1s u0 {2,S} +8 Cl1s u0 {2,S} +9 [O,S] u0 {3,S} """, kinetics = None, ) entry( index = 338, - label = "S_rad/double_val6C", - group = + label = "C/H3/O-ClCl", + group = """ -1 *3 [S6d,S6dc] u1 p0 {2,D} -2 C u0 {1,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 O u0 {1,S} """, kinetics = None, ) entry( index = 339, - label = "S_rad/double_val6N", - group = + label = "C/H3/S-ClCl", + group = """ -1 *3 [S6d,S6dc] u1 p0 {2,D} -2 N u0 {1,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 S u0 {1,S} """, kinetics = None, ) entry( index = 340, - label = "S_rad/double_val6S", - group = + label = "C/H3/OneDe-ClCl", + group = """ -1 *3 [S6d,S6dc] u1 p0 {2,D} -2 S u0 {1,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 341, - label = "S_rad/double_val6O", - group = + label = "C/H3/Ct-ClCl", + group = """ -1 *3 [S6d,S6dc] u1 p0 {2,D} -2 O u0 {1,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Ct u0 {1,S} """, kinetics = None, ) entry( index = 342, - label = "S_rad/twoDoubles", - group = + label = "C/H3/Cb-ClCl", + group = """ -1 *3 [S6dd,S6dc] u1 p0 {2,D} {3,D} -2 R!H u0 {1,D} -3 R!H u0 {1,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cb u0 {1,S} """, kinetics = None, ) entry( index = 343, - label = "S_rad/twoDoublesOO", - group = + label = "C/H3/CO-ClCl", + group = """ -1 *3 [S6dd,S6dc] u1 p0 {2,D} {3,D} -2 O u0 {1,D} -3 O u0 {1,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 CO u0 {1,S} """, kinetics = None, ) entry( index = 344, - label = "S_rad/triple", - group = + label = "C/H3/CS-ClCl", + group = """ -1 *3 S u1 p[0,1] {2,T} -2 R!H u0 {1,T} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 CS u0 {1,S} """, kinetics = None, ) entry( index = 345, - label = "S_rad/triple_val4", - group = + label = "C/H3/Cd-ClCl", + group = """ -1 *3 S u1 p1 {2,T} -2 R!H u0 {1,T} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +6 C u0 {2,D} """, kinetics = None, ) entry( index = 346, - label = "S_rad/triple_val4C", - group = + label = "Cs/H3/NonDeN-ClCl", + group = """ -1 *3 S u1 p1 {2,T} -2 C u0 {1,T} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 N3s u0 {1,S} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 347, - label = "S_rad/triple_val4N", - group = + label = "Cs/H3/OneDeN-ClCl", + group = """ -1 *3 S u1 p1 {2,T} -2 N u0 {1,T} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 [N3d,N5dc] u0 {1,S} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 348, - label = "S_rad/triple_val4S", - group = + label = "C_pri-ClBr", + group = """ -1 *3 S u1 p1 {2,T} -2 S u0 p[0,1] {1,T} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 349, + label = "C/H3/Cs-ClBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 350, + label = "C/H3/Cs\H2\Cs-ClBrBrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} +6 Cs u0 {2,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 351, + label = "C/H3/Cs\H2\O-ClBrBrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} +6 [O,S] u0 {2,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 352, + label = "1_methyl_CPD-ClBrBr", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {7,S} +2 *1 Cs u0 {1,S} {8,S} {9,S} {10,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} {6,S} +6 Cd u0 {4,D} {5,S} +7 Br1s u0 {1,S} +8 *2 H u0 {2,S} +9 Cl1s u0 {2,S} +10 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 353, + label = "C/H3/Cs\H\Cs\O-ClBrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} +6 Cs u0 {2,S} +7 [O,S] u0 {2,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 354, + label = "C/H3/Cs\H\Cs\Cs|O-ClBrBr", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} +4 Cs u0 {1,S} +5 Br1s u0 {1,S} +6 *2 H u0 {2,S} +7 Cl1s u0 {2,S} +8 Br1s u0 {2,S} +9 [O,S] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 355, + label = "C/H3/O-ClBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 356, + label = "C/H3/S-ClBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 357, + label = "C/H3/OneDe-ClBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 358, + label = "C/H3/Ct-ClBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 359, + label = "C/H3/Cb-ClBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 360, + label = "C/H3/CO-ClBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 361, + label = "C/H3/CS-ClBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 362, + label = "C/H3/Cd-ClBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 363, + label = "2_methyl_CPD-ClBr", + group = +""" +1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {5,S} +4 C u0 {2,S} {6,S} +5 Cd u0 {3,S} {6,D} +6 Cd u0 {4,S} {5,D} +7 *2 H u0 {1,S} +8 Cl1s u0 {1,S} +9 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 364, + label = "3_methyl_CPD-ClBr", + group = +""" +1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {6,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 C u0 {3,S} {5,S} +7 *2 H u0 {1,S} +8 Cl1s u0 {1,S} +9 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 365, + label = "C/H3/Cd\H_Cd\H2-ClBrBrBrBr", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 Cl1s u0 {1,S} +6 Br1s u0 {1,S} +7 Br1s u0 {2,S} +8 Br1s u0 {3,S} +9 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 366, + label = "C/H3/Cd\H_Cd\H\Cs-ClBrBrBr", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 Cl1s u0 {1,S} +6 Br1s u0 {1,S} +7 Br1s u0 {2,S} +8 Cs u0 {3,S} +9 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 367, + label = "C/H3/Cd\Cs_Cd\H2-ClBrBrBr", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 Cl1s u0 {1,S} +6 Br1s u0 {1,S} +7 Cs u0 {2,S} +8 Br1s u0 {3,S} +9 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 368, + label = "Cs/H3/NonDeN-ClBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 N3s u0 {1,S} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 369, + label = "Cs/H3/OneDeN-ClBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 [N3d,N5dc] u0 {1,S} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 370, + label = "C_pri-BrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 371, + label = "C/H3/Cs-BrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 372, + label = "C/H3/Cs\H2\Cs-BrBrBrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +6 Cs u0 {2,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 373, + label = "C/H3/Cs\H2\Cs|O-BrBrBrBr", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +6 *2 H u0 {2,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} +9 [O,S] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 374, + label = "C/H3/Cs\H2\O-BrBrBrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +6 [O,S] u0 {2,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 375, + label = "1_methyl_CPD-BrBrBr", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {7,S} +2 *1 Cs u0 {1,S} {8,S} {9,S} {10,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} {6,S} +6 Cd u0 {4,D} {5,S} +7 Br1s u0 {1,S} +8 *2 H u0 {2,S} +9 Br1s u0 {2,S} +10 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 376, + label = "C/H3/Cs\H\Cs\O-BrBrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +6 Cs u0 {2,S} +7 [O,S] u0 {2,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 377, + label = "C/H3/Cs\H\Cs\Cs|O-BrBrBr", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} +4 Cs u0 {1,S} +5 Br1s u0 {1,S} +6 *2 H u0 {2,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} +9 [O,S] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 378, + label = "C/H3/O-BrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 379, + label = "C/H3/S-BrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 380, + label = "C/H3/OneDe-BrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 381, + label = "C/H3/Ct-BrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 382, + label = "C/H3/Cb-BrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 383, + label = "C/H3/CO-BrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 384, + label = "C/H3/CS-BrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 385, + label = "C/H3/Cd-BrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 386, + label = "2_methyl_CPD-BrBr", + group = +""" +1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {5,S} +4 C u0 {2,S} {6,S} +5 Cd u0 {3,S} {6,D} +6 Cd u0 {4,S} {5,D} +7 *2 H u0 {1,S} +8 Br1s u0 {1,S} +9 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 387, + label = "3_methyl_CPD-BrBr", + group = +""" +1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {6,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 C u0 {3,S} {5,S} +7 *2 H u0 {1,S} +8 Br1s u0 {1,S} +9 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 388, + label = "C/H3/Cd\H_Cd\H2-BrBrBrBrBr", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 Br1s u0 {1,S} +6 Br1s u0 {1,S} +7 Br1s u0 {2,S} +8 Br1s u0 {3,S} +9 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 389, + label = "C/H3/Cd\H_Cd\H\Cs-BrBrBrBr", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 Br1s u0 {1,S} +6 Br1s u0 {1,S} +7 Br1s u0 {2,S} +8 Cs u0 {3,S} +9 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 390, + label = "C/H3/Cd\Cs_Cd\H2-BrBrBrBr", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 Br1s u0 {1,S} +6 Br1s u0 {1,S} +7 Cs u0 {2,S} +8 Br1s u0 {3,S} +9 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 391, + label = "Cs/H3/NonDeN-BrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 N3s u0 {1,S} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 392, + label = "Cs/H3/OneDeN-BrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 [N3d,N5dc] u0 {1,S} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 393, + label = "C_sec-H_or_Val7-1", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [H,Val7] u0 {1,S} +4 R!H!Val7 u0 {1,S} +5 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 394, + label = "C_sec", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 R!H!Val7 u0 {1,S} +5 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 395, + label = "C/H2/NonDeC", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 396, + label = "C/H2/Cs/Cs\O", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {1,S} +6 [O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 397, + label = "C/H2/Cs/Cs\Cs|O", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cs u0 {1,S} {3,S} +3 Cs u0 {2,S} {7,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 Cs u0 {1,S} +7 [O,S] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 398, + label = "C/H2/NonDeC_5ring", + group = +""" +1 *1 C u0 {2,S} {3,S} {6,S} {7,S} +2 Cs u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 *2 H u0 {1,S} +7 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 399, + label = "C/H2/NonDeC_5ring_fused6_1", + group = +""" +1 *1 C u0 {2,S} {4,S} {8,S} {9,S} +2 Cs u0 {1,S} {5,S} {6,S} +3 Cs u0 {4,S} {5,S} {7,S} +4 Cs u0 {1,S} {3,S} +5 Cs u0 {2,S} {3,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 *2 H u0 {1,S} +9 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 400, + label = "C/H2/NonDeC_5ring_fused6_2", + group = +""" +1 *1 C u0 {2,S} {3,S} {8,S} {9,S} +2 Cs u0 {1,S} {4,S} {6,S} +3 Cs u0 {1,S} {5,S} {7,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 *2 H u0 {1,S} +9 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 401, + label = "C/H2/NonDeC_5ring_alpha6ring", + group = +""" +1 *1 C u0 {2,S} {4,S} {10,S} {11,S} +2 Cs u0 {1,S} {3,S} {6,S} +3 Cs u0 {2,S} {5,S} {7,S} +4 Cs u0 {1,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 C u0 {2,S} {8,S} +7 C u0 {3,S} {9,S} +8 C u0 {6,S} {9,S} +9 C u0 {7,S} {8,S} +10 *2 H u0 {1,S} +11 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 402, + label = "C/H2/NonDeC_5ring_beta6ring", + group = +""" +1 *1 C u0 {4,S} {5,S} {10,S} {11,S} +2 Cs u0 {3,S} {4,S} {6,S} +3 Cs u0 {2,S} {5,S} {7,S} +4 Cs u0 {1,S} {2,S} +5 Cs u0 {1,S} {3,S} +6 C u0 {2,S} {8,S} +7 C u0 {3,S} {9,S} +8 C u0 {6,S} {9,S} +9 C u0 {7,S} {8,S} +10 *2 H u0 {1,S} +11 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 403, + label = "C/H2/Cs\H3/Cs\H3", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {3,S} +10 H u0 {3,S} +11 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 404, + label = "C/H2/NonDeO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 405, + label = "C/H2/CsO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 406, + label = "C/H2/Cs\Cs2/O", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 {1,S} {5,S} {7,S} {8,S} +3 C u0 {1,S} {9,S} {10,S} {11,S} +4 C u0 {1,S} {12,S} {13,S} {14,S} +5 O u0 {2,S} {15,S} +6 H u0 {1,S} +7 *2 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {3,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {4,S} +13 H u0 {4,S} +14 H u0 {4,S} +15 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 407, + label = "C/H2/O2", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 408, + label = "C/H2/NonDeS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 409, + label = "C/H2/CsS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 410, + label = "C/H2/NonDeN", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 N u0 {1,S} +5 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 411, + label = "C/H2/OneDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 412, + label = "C/H2/OneDeC", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 413, + label = "C/H2/CtCs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 414, + label = "C/H2/CbCs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 415, + label = "C/H2/COCs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 CO u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 416, + label = "C/H2/CO\H/Cs\H3", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 CO u0 {1,S} {9,D} {10,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 O u0 {3,D} +10 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 417, + label = "C/H2/CdCs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {1,S} +6 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 418, + label = "C/H2/Cd\H_Cd\H2/Cs\H3", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,S} {6,S} +2 Cs u0 {1,S} {7,S} {8,S} {9,S} +3 Cd u0 {1,S} {4,D} {10,S} +4 Cd u0 {3,D} {11,S} {12,S} +5 *2 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {4,S} +12 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 419, + label = "C/H2/CSCs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 420, + label = "C/H2/OneDeO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 421, + label = "C/H2/OneDeS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 422, + label = "C/H2/CbS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 423, + label = "C/H2/CtS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 424, + label = "C/H2/CdS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 S u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 425, + label = "C/H2/CSS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 S u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 426, + label = "C/H2/TwoDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 [Cd,Ct,CO,CS,Cb] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 427, + label = "C/H2/CtCt", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 428, + label = "C/H2/CtCb", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 429, + label = "C/H2/CtCO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 430, + label = "C/H2/CbCb", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} +5 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 431, + label = "C/H2/CbCO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} +5 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 432, + label = "C/H2/COCO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 CO u0 {1,S} +5 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 433, + label = "C/H2/CdCt", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 434, + label = "C/H2/CtCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 435, + label = "C/H2/CdCb", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 436, + label = "C/H2/CbCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 437, + label = "C/H2/CdCO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 CO u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 438, + label = "C/H2/COCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 CO u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 439, + label = "C/H2/CdCd", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 440, + label = "C/H2/CdCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} {7,D} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 C u0 {2,D} +7 S u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 441, + label = "C/H2/CSCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 CS u0 {1,S} {7,D} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 S u0 {2,D} +7 S u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 442, + label = "C_sec-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +5 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 443, + label = "C/H2/NonDeC-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 444, + label = "C/H2/NonDeC_5ring_fused6_1-F", + group = +""" +1 *1 C u0 {2,S} {4,S} {8,S} {9,S} +2 Cs u0 {1,S} {5,S} {6,S} +3 Cs u0 {4,S} {5,S} {7,S} +4 Cs u0 {1,S} {3,S} +5 Cs u0 {2,S} {3,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 *2 H u0 {1,S} +9 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 445, + label = "C/H2/NonDeC_5ring_fused6_2-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {8,S} {9,S} +2 Cs u0 {1,S} {4,S} {6,S} +3 Cs u0 {1,S} {5,S} {7,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 *2 H u0 {1,S} +9 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 446, + label = "C/H2/NonDeC_5ring_alpha6ring-F", + group = +""" +1 *1 C u0 {2,S} {4,S} {10,S} {11,S} +2 Cs u0 {1,S} {3,S} {6,S} +3 Cs u0 {2,S} {5,S} {7,S} +4 Cs u0 {1,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 C u0 {2,S} {8,S} +7 C u0 {3,S} {9,S} +8 C u0 {6,S} {9,S} +9 C u0 {7,S} {8,S} +10 *2 H u0 {1,S} +11 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 447, + label = "C/H2/NonDeC_5ring_beta6ring-F", + group = +""" +1 *1 C u0 {4,S} {5,S} {10,S} {11,S} +2 Cs u0 {3,S} {4,S} {6,S} +3 Cs u0 {2,S} {5,S} {7,S} +4 Cs u0 {1,S} {2,S} +5 Cs u0 {1,S} {3,S} +6 C u0 {2,S} {8,S} +7 C u0 {3,S} {9,S} +8 C u0 {6,S} {9,S} +9 C u0 {7,S} {8,S} +10 *2 H u0 {1,S} +11 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 448, + label = "C/H2/NonDeO-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 O u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 449, + label = "C/H2/CsO-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 O u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 450, + label = "C/H2/O2-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 O u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 451, + label = "C/H2/NonDeS-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 S u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 452, + label = "C/H2/CsS-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 453, + label = "C/H2/NonDeN-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 N u0 {1,S} +5 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 454, + label = "C/H2/OneDe-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 455, + label = "C/H2/OneDeC-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 456, + label = "C/H2/CtCs-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 457, + label = "C/H2/CbCs-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cb u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 458, + label = "C/H2/COCs-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 CO u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 459, + label = "C/H2/CdCs-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {1,S} +6 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 460, + label = "C/H2/CSCs-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 461, + label = "C/H2/OneDeO-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 462, + label = "C/H2/OneDeS-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 463, + label = "C/H2/CbS-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cb u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 464, + label = "C/H2/CtS-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Ct u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 465, + label = "C/H2/CdS-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 S u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 466, + label = "C/H2/CSS-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 F1s u0 {1,S} +5 S u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 467, + label = "C/H2/TwoDe-F", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 [Cd,Ct,CO,CS,Cb] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 468, + label = "C_sec-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +5 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 469, + label = "C/H2/NonDeC-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 470, + label = "C/H2/NonDeC_5ring_fused6_1-Cl", + group = +""" +1 *1 C u0 {2,S} {4,S} {8,S} {9,S} +2 Cs u0 {1,S} {5,S} {6,S} +3 Cs u0 {4,S} {5,S} {7,S} +4 Cs u0 {1,S} {3,S} +5 Cs u0 {2,S} {3,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 *2 H u0 {1,S} +9 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 471, + label = "C/H2/NonDeC_5ring_fused6_2-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {8,S} {9,S} +2 Cs u0 {1,S} {4,S} {6,S} +3 Cs u0 {1,S} {5,S} {7,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 *2 H u0 {1,S} +9 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 472, + label = "C/H2/NonDeC_5ring_alpha6ring-Cl", + group = +""" +1 *1 C u0 {2,S} {4,S} {10,S} {11,S} +2 Cs u0 {1,S} {3,S} {6,S} +3 Cs u0 {2,S} {5,S} {7,S} +4 Cs u0 {1,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 C u0 {2,S} {8,S} +7 C u0 {3,S} {9,S} +8 C u0 {6,S} {9,S} +9 C u0 {7,S} {8,S} +10 *2 H u0 {1,S} +11 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 473, + label = "C/H2/NonDeC_5ring_beta6ring-Cl", + group = +""" +1 *1 C u0 {4,S} {5,S} {10,S} {11,S} +2 Cs u0 {3,S} {4,S} {6,S} +3 Cs u0 {2,S} {5,S} {7,S} +4 Cs u0 {1,S} {2,S} +5 Cs u0 {1,S} {3,S} +6 C u0 {2,S} {8,S} +7 C u0 {3,S} {9,S} +8 C u0 {6,S} {9,S} +9 C u0 {7,S} {8,S} +10 *2 H u0 {1,S} +11 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 474, + label = "C/H2/NonDeO-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 O u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 475, + label = "C/H2/CsO-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 O u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 476, + label = "C/H2/O2-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 O u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 477, + label = "C/H2/NonDeS-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 S u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 478, + label = "C/H2/CsS-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 479, + label = "C/H2/NonDeN-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 N u0 {1,S} +5 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 480, + label = "C/H2/OneDe-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 481, + label = "C/H2/OneDeC-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 482, + label = "C/H2/CtCs-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 483, + label = "C/H2/CbCs-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cb u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 484, + label = "C/H2/COCs-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 CO u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 485, + label = "C/H2/CO\H/Cs\H3-ClClClClCl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 CO u0 {1,S} {9,D} {10,S} +4 *2 H u0 {1,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +7 Cl1s u0 {2,S} +8 Cl1s u0 {2,S} +9 O u0 {3,D} +10 Cl1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 486, + label = "C/H2/CO\H/Cs\H3-ClClClClBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 CO u0 {1,S} {9,D} {10,S} +4 *2 H u0 {1,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +7 Cl1s u0 {2,S} +8 Cl1s u0 {2,S} +9 O u0 {3,D} +10 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 487, + label = "C/H2/CO\H/Cs\H3-ClClClBrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 CO u0 {1,S} {9,D} {10,S} +4 *2 H u0 {1,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +7 Cl1s u0 {2,S} +8 Br1s u0 {2,S} +9 O u0 {3,D} +10 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 488, + label = "C/H2/CO\H/Cs\H3-ClClBrBrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 CO u0 {1,S} {9,D} {10,S} +4 *2 H u0 {1,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} +9 O u0 {3,D} +10 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 489, + label = "C/H2/CO\H/Cs\H3-ClBrBrBrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 CO u0 {1,S} {9,D} {10,S} +4 *2 H u0 {1,S} +5 Cl1s u0 {1,S} +6 Br1s u0 {2,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} +9 O u0 {3,D} +10 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 490, + label = "C/H2/CdCs-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {1,S} +6 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 491, + label = "C/H2/CSCs-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 492, + label = "C/H2/OneDeO-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 493, + label = "C/H2/OneDeS-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 494, + label = "C/H2/CbS-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cb u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 495, + label = "C/H2/CtS-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Ct u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 496, + label = "C/H2/CdS-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} +5 S u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 497, + label = "C/H2/CSS-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Cl1s u0 {1,S} +5 S u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 498, + label = "C/H2/TwoDe-Cl", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 [Cd,Ct,CO,CS,Cb] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 499, + label = "C_sec-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +5 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 500, + label = "C/H2/NonDeC-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 501, + label = "C/H2/Cs/Cs\O-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {1,S} +6 [O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 502, + label = "C/H2/Cs/Cs\Cs|O-Br", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cs u0 {1,S} {3,S} +3 Cs u0 {2,S} {7,S} +4 *2 H u0 {1,S} +5 Br1s u0 {1,S} +6 Cs u0 {1,S} +7 [O,S] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 503, + label = "C/H2/NonDeC_5ring-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {6,S} {7,S} +2 Cs u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 *2 H u0 {1,S} +7 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 504, + label = "C/H2/NonDeC_5ring_fused6_1-Br", + group = +""" +1 *1 C u0 {2,S} {4,S} {8,S} {9,S} +2 Cs u0 {1,S} {5,S} {6,S} +3 Cs u0 {4,S} {5,S} {7,S} +4 Cs u0 {1,S} {3,S} +5 Cs u0 {2,S} {3,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 *2 H u0 {1,S} +9 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 505, + label = "C/H2/NonDeC_5ring_fused6_2-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {8,S} {9,S} +2 Cs u0 {1,S} {4,S} {6,S} +3 Cs u0 {1,S} {5,S} {7,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 *2 H u0 {1,S} +9 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 506, + label = "C/H2/NonDeC_5ring_alpha6ring-Br", + group = +""" +1 *1 C u0 {2,S} {4,S} {10,S} {11,S} +2 Cs u0 {1,S} {3,S} {6,S} +3 Cs u0 {2,S} {5,S} {7,S} +4 Cs u0 {1,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 C u0 {2,S} {8,S} +7 C u0 {3,S} {9,S} +8 C u0 {6,S} {9,S} +9 C u0 {7,S} {8,S} +10 *2 H u0 {1,S} +11 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 507, + label = "C/H2/NonDeC_5ring_beta6ring-Br", + group = +""" +1 *1 C u0 {4,S} {5,S} {10,S} {11,S} +2 Cs u0 {3,S} {4,S} {6,S} +3 Cs u0 {2,S} {5,S} {7,S} +4 Cs u0 {1,S} {2,S} +5 Cs u0 {1,S} {3,S} +6 C u0 {2,S} {8,S} +7 C u0 {3,S} {9,S} +8 C u0 {6,S} {9,S} +9 C u0 {7,S} {8,S} +10 *2 H u0 {1,S} +11 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 508, + label = "C/H2/Cs\H3/Cs\H3-BrBrBrBrBrBrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 *2 H u0 {1,S} +5 Br1s u0 {1,S} +6 Br1s u0 {2,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} +9 Br1s u0 {3,S} +10 Br1s u0 {3,S} +11 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 509, + label = "C/H2/NonDeO-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 510, + label = "C/H2/CsO-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 511, + label = "C/H2/Cs\Cs2/O-HBrBrBrBrBrBrBrBr", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 {1,S} {5,S} {7,S} {8,S} +3 C u0 {1,S} {9,S} {10,S} {11,S} +4 C u0 {1,S} {12,S} {13,S} {14,S} +5 O u0 {2,S} {15,S} +6 H u0 {1,S} +7 *2 H u0 {2,S} +8 Br1s u0 {2,S} +9 Br1s u0 {3,S} +10 Br1s u0 {3,S} +11 Br1s u0 {3,S} +12 Br1s u0 {4,S} +13 Br1s u0 {4,S} +14 Br1s u0 {4,S} +15 Br1s u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 512, + label = "C/H2/Cs\Cs2/O-FBrBrBrBrBrBrBrBr", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 {1,S} {5,S} {7,S} {8,S} +3 C u0 {1,S} {9,S} {10,S} {11,S} +4 C u0 {1,S} {12,S} {13,S} {14,S} +5 O u0 {2,S} {15,S} +6 F1s u0 {1,S} +7 *2 H u0 {2,S} +8 Br1s u0 {2,S} +9 Br1s u0 {3,S} +10 Br1s u0 {3,S} +11 Br1s u0 {3,S} +12 Br1s u0 {4,S} +13 Br1s u0 {4,S} +14 Br1s u0 {4,S} +15 Br1s u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 513, + label = "C/H2/Cs\Cs2/O-ClBrBrBrBrBrBrBrBr", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 {1,S} {5,S} {7,S} {8,S} +3 C u0 {1,S} {9,S} {10,S} {11,S} +4 C u0 {1,S} {12,S} {13,S} {14,S} +5 O u0 {2,S} {15,S} +6 Cl1s u0 {1,S} +7 *2 H u0 {2,S} +8 Br1s u0 {2,S} +9 Br1s u0 {3,S} +10 Br1s u0 {3,S} +11 Br1s u0 {3,S} +12 Br1s u0 {4,S} +13 Br1s u0 {4,S} +14 Br1s u0 {4,S} +15 Br1s u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 514, + label = "C/H2/Cs\Cs2/O-BrBrBrBrBrBrBrBrBr", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 {1,S} {5,S} {7,S} {8,S} +3 C u0 {1,S} {9,S} {10,S} {11,S} +4 C u0 {1,S} {12,S} {13,S} {14,S} +5 O u0 {2,S} {15,S} +6 Br1s u0 {1,S} +7 *2 H u0 {2,S} +8 Br1s u0 {2,S} +9 Br1s u0 {3,S} +10 Br1s u0 {3,S} +11 Br1s u0 {3,S} +12 Br1s u0 {4,S} +13 Br1s u0 {4,S} +14 Br1s u0 {4,S} +15 Br1s u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 515, + label = "C/H2/O2-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 516, + label = "C/H2/NonDeS-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 517, + label = "C/H2/CsS-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 518, + label = "C/H2/NonDeN-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 N u0 {1,S} +5 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 519, + label = "C/H2/OneDe-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 520, + label = "C/H2/OneDeC-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 521, + label = "C/H2/CtCs-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 522, + label = "C/H2/CbCs-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 523, + label = "C/H2/COCs-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 524, + label = "C/H2/CO\H/Cs\H3-BrBrBrBrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 CO u0 {1,S} {9,D} {10,S} +4 *2 H u0 {1,S} +5 Br1s u0 {1,S} +6 Br1s u0 {2,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} +9 O u0 {3,D} +10 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 525, + label = "C/H2/CdCs-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {1,S} +6 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 526, + label = "C/H2/Cd\H_Cd\H2/Cs\H3-BrBrBrBrBrBrBr", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,S} {6,S} +2 Cs u0 {1,S} {7,S} {8,S} {9,S} +3 Cd u0 {1,S} {4,D} {10,S} +4 Cd u0 {3,D} {11,S} {12,S} +5 *2 H u0 {1,S} +6 Br1s u0 {1,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} +9 Br1s u0 {2,S} +10 Br1s u0 {3,S} +11 Br1s u0 {4,S} +12 Br1s u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 527, + label = "C/H2/CSCs-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 528, + label = "C/H2/OneDeO-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 529, + label = "C/H2/OneDeS-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 530, + label = "C/H2/CbS-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 531, + label = "C/H2/CtS-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 532, + label = "C/H2/CdS-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} +5 S u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 533, + label = "C/H2/CSS-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Br1s u0 {1,S} +5 S u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 534, + label = "C/H2/TwoDe-Br", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 [Cd,Ct,CO,CS,Cb] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 535, + label = "C_ter", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +5 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 536, + label = "C/H/NonDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cs,O,S,N] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} +5 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 537, + label = "C/H/Cs3", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 538, + label = "C/H_or_Val7/Cs2/Cs\O", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {6,S} +2 Cs u0 {1,S} {5,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [O,S] u0 {2,S} {15,S} +6 *2 H u0 {1,S} +7 [H,Val7] u0 {2,S} +8 [H,Val7] u0 {2,S} +9 [H,Val7] u0 {3,S} +10 [H,Val7] u0 {3,S} +11 [H,Val7] u0 {3,S} +12 [H,Val7] u0 {4,S} +13 [H,Val7] u0 {4,S} +14 [H,Val7] u0 {4,S} +15 [H,Val7] u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 539, + label = "C/H/Cs2/Cs\O", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {6,S} +2 Cs u0 {1,S} {5,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [O,S] u0 {2,S} {15,S} +6 *2 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {3,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {4,S} +13 H u0 {4,S} +14 H u0 {4,S} +15 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 540, + label = "C/H_or_Val7/Cs2/Cs\Cs|O", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {6,S} +2 Cs u0 {1,S} {5,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {13,S} {14,S} {15,S} +5 Cs u0 {2,S} {12,S} {16,S} {17,S} +6 *2 H u0 {1,S} +7 [H,Val7] u0 {2,S} +8 [H,Val7] u0 {2,S} +9 [H,Val7] u0 {3,S} +10 [H,Val7] u0 {3,S} +11 [H,Val7] u0 {3,S} +12 [H,Val7] u0 {5,S} +13 [H,Val7] u0 {4,S} +14 [H,Val7] u0 {4,S} +15 [H,Val7] u0 {4,S} +16 [H,Val7] u0 {5,S} +17 [O,S] u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 541, + label = "C/H/Cs2/Cs\Cs|O", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {6,S} +2 Cs u0 {1,S} {5,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {13,S} {14,S} {15,S} +5 Cs u0 {2,S} {12,S} {16,S} {17,S} +6 *2 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {3,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {5,S} +13 H u0 {4,S} +14 H u0 {4,S} +15 H u0 {4,S} +16 H u0 {5,S} +17 [O,S] u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 542, + label = "C/H/Cs3_5ring", + group = +""" +1 *1 C u0 {2,S} {3,S} {6,S} {7,S} +2 Cs u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 *2 H u0 {1,S} +7 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 543, + label = "C/H/Cs3_5ring_fused6", + group = +""" +1 *1 C u0 {3,S} {4,S} {5,S} {8,S} +2 Cs u0 {3,S} {6,S} {7,S} +3 Cs u0 {1,S} {2,S} +4 Cs u0 {1,S} {6,S} +5 Cs u0 {1,S} {7,S} +6 Cs u0 {2,S} {4,S} +7 Cs u0 {2,S} {5,S} +8 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 544, + label = "C/H/Cs3_5ring_adj5", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {9,S} +2 Cs u0 {1,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 Cs u0 {1,S} {8,S} +5 Cs u0 {2,S} {7,S} +6 Cs u0 {2,S} {8,S} +7 Cs u0 {3,S} {5,S} +8 Cs u0 {4,S} {6,S} +9 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 545, + label = "C/H/Cs2N", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 N u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 546, + label = "C/H/NDMustO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} +4 [Cs,O] u0 {1,S} +5 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 547, + label = "C/H/Cs2O", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 548, + label = "C/H/CsO2", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 549, + label = "C/H/O3", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 550, + label = "C/H/NDMustS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 S u0 {1,S} +4 [Cs,S] u0 {1,S} +5 [Cs,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 551, + label = "C/H/Cs2S", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 552, + label = "C/H/CsS2", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 553, + label = "C/H/S3", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 554, + label = "C/H/NDMustOS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} +4 S u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 555, + label = "C/H/CsOS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 556, + label = "C/H/OneDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 557, + label = "C/H/Cs2", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 558, + label = "C/H/Cs2Ct", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 559, + label = "C/H/Cs2Cb", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 560, + label = "C/H/Cs2CO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 561, + label = "C/H/Cs2Cd", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 562, + label = "C/H/Cs2CS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 563, + label = "C/H/CsO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 564, + label = "C/H/CsS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 565, + label = "C/H/CbCsS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cb u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 566, + label = "C/H/CtCsS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 567, + label = "C/H/CdCsS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 568, + label = "C/H/CSCsS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 569, + label = "C/H/OO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 570, + label = "C/H/OS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 571, + label = "C/H/SS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 572, + label = "C/H/TwoDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 573, + label = "C/H/Cs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 574, + label = "C/H/CtCt", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 575, + label = "C/H/CtCb", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} +4 Cb u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 576, + label = "C/H/CtCO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} +4 CO u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 577, + label = "C/H/CbCb", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cb u0 {1,S} +4 Cb u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 578, + label = "C/H/CbCO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cb u0 {1,S} +4 CO u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 579, + label = "C/H/COCO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 CO u0 {1,S} +4 CO u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 580, + label = "C/H/CdCt", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 581, + label = "C/H/CtCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 582, + label = "C/H/CdCb", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Cb u0 {1,S} +5 Cs u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 583, + label = "C/H/CbCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cb u0 {1,S} +4 CS u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 584, + label = "C/H/CdCO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 CO u0 {1,S} +5 Cs u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 585, + label = "C/H/COCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 CO u0 {1,S} +5 Cs u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 586, + label = "C/H/CdCd", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 *2 H u0 {1,S} +5 Cs u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 587, + label = "C/H/CdCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 CS u0 {1,S} {7,D} +4 *2 H u0 {1,S} +5 Cs u0 {1,S} +6 C u0 {2,D} +7 S u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 588, + label = "C/H/CSCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 CS u0 {1,S} {7,D} +4 *2 H u0 {1,S} +5 Cs u0 {1,S} +6 S u0 {2,D} +7 S u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 589, + label = "C/H/TDMustO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 590, + label = "C/H/TDMustS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 591, + label = "C/H/ThreeDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 592, + label = "N3_H", + group = +""" +1 *1 [N3s,N3d] u0 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 593, + label = "N3s_H", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 594, + label = "N/H_or_Val7/3", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 595, + label = "NH3", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 596, + label = "NH3-HF", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 597, + label = "NH3-HCl", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 598, + label = "NH3-HBr", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 599, + label = "NH3-FF", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 600, + label = "NH3-FCl", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 601, + label = "NH3-FBr", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 602, + label = "NH3-ClCl", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 603, + label = "NH3-ClBr", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 604, + label = "NH3-BrBr", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 605, + label = "N3s_pri_/H_or_Val7/", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 [H,Val7] u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 606, + label = "N3s_pri_H", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 607, + label = "N3s/H2/NonDe", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [N3s,Cs,O2s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 608, + label = "N3s/H2/NonDeC", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 609, + label = "N3s/H2/NonDeO", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 O2s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 610, + label = "N3s/H2/NonDeN", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 611, + label = "N3s/H2/OneDe", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Cdd,Ct,CO,CS,N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 612, + label = "N3s/H2/OneDeN", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 613, + label = "N3s_pri_H-F", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 614, + label = "N3s/H2/NonDe-F", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 [N3s,Cs,O2s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 615, + label = "N3s/H2/NonDeC-F", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 616, + label = "N3s/H2/NonDeO-F", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 O2s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 617, + label = "N3s/H2/NonDeN-F", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 618, + label = "N3s/H2/OneDe-F", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 [Cd,Cdd,Ct,CO,CS,N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 619, + label = "N3s/H2/OneDeN-F", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 F1s u0 {1,S} +4 [N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 620, + label = "N3s_pri_H-Cl", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 621, + label = "N3s/H2/NonDe-Cl", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 [N3s,Cs,O2s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 622, + label = "N3s/H2/NonDeC-Cl", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 623, + label = "N3s/H2/NonDeO-Cl", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 O2s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 624, + label = "N3s/H2/NonDeN-Cl", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 625, + label = "N3s/H2/OneDe-Cl", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 [Cd,Cdd,Ct,CO,CS,N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 626, + label = "N3s/H2/OneDeN-Cl", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 [N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 627, + label = "N3s_pri_H-Br", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 628, + label = "N3s/H2/NonDe-Br", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 [N3s,Cs,O2s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 629, + label = "N3s/H2/NonDeC-Br", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 630, + label = "N3s/H2/NonDeO-Br", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 O2s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 631, + label = "N3s/H2/NonDeN-Br", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 632, + label = "N3s/H2/OneDe-Br", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 [Cd,Cdd,Ct,CO,CS,N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 633, + label = "N3s/H2/OneDeN-Br", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 Br1s u0 {1,S} +4 [N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 634, + label = "N3s_sec_H", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 635, + label = "N3d_H", + group = +""" +1 *1 N3d u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 R!H!Val7 u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 636, + label = "N3d/H/NonDe", + group = +""" +1 *1 N3d u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 [N3d,O2d,Cd] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 637, + label = "N3d/H/NonDeC", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 *2 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 638, + label = "N3d/H/NonDeO", + group = +""" +1 *1 N3d u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 O2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 639, + label = "N3d/H/NonDeN", + group = +""" +1 *1 N3d u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 N3d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 640, + label = "N3d/H/OneDe", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 Cdd u0 {1,D} {4,D} +3 *2 H u0 {1,S} +4 R!H!Val7 u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 641, + label = "N3d/H/CddO", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 Cdd u0 {1,D} {4,D} +3 *2 H u0 {1,S} +4 O2d u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 642, + label = "N5_H", + group = +""" +1 *1 [N5sc,N5dc,N5ddc,N5tc,N5b] u0 p0 c+1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 643, + label = "N5dc_H", + group = +""" +1 *1 N5dc u0 p0 c+1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 644, + label = "N5dc/H/NonDeOO", + group = +""" +1 *1 N5dc u0 p0 c+1 {2,S} {3,S} {4,D} +2 *2 H u0 {1,S} +3 O2s u0 {1,S} +4 O2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 645, + label = "HCl", + group = +""" +1 *1 Cl1s u0 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 646, + label = "Y_1centerquadrad", + group = "OR{C_quintet, C_triplet}", + kinetics = None, +) + +entry( + index = 647, + label = "C_quintet", + group = +""" +1 *3 C u4 p0 +""", + kinetics = None, +) + +entry( + index = 648, + label = "C_triplet", + group = +""" +1 *3 C u2 p1 +""", + kinetics = None, +) + +entry( + index = 649, + label = "Y_1centertrirad", + group = "OR{N_atom_quartet, N_atom_doublet, C/H_or_Val7/quartet, C/H_or_Val7/doublet}", + kinetics = None, +) + +entry( + index = 650, + label = "N_atom_quartet", + group = +""" +1 *3 N u3 p1 +""", + kinetics = None, +) + +entry( + index = 651, + label = "N_atom_doublet", + group = +""" +1 *3 N u1 p2 +""", + kinetics = None, +) + +entry( + index = 652, + label = "C/H_or_Val7/quartet", + group = +""" +1 *3 C u3 p0 {2,S} +2 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 653, + label = "CH_quartet", + group = +""" +1 *3 C u3 p0 {2,S} +2 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 654, + label = "CH_quartet-F", + group = +""" +1 *3 C u3 p0 {2,S} +2 F1s u0 p3 {1,S} +""", + kinetics = None, +) + +entry( + index = 655, + label = "CH_quartet-Cl", + group = +""" +1 *3 C u3 p0 {2,S} +2 Cl1s u0 p3 {1,S} +""", + kinetics = None, +) + +entry( + index = 656, + label = "CH_quartet-Br", + group = +""" +1 *3 C u3 p0 {2,S} +2 Br1s u0 p3 {1,S} +""", + kinetics = None, +) + +entry( + index = 657, + label = "C/H_or_Val7/doublet", + group = +""" +1 *3 C u1 p1 {2,S} +2 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 658, + label = "CH_doublet", + group = +""" +1 *3 C u1 p1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 659, + label = "CH_doublet-F", + group = +""" +1 *3 C u1 p1 {2,S} +2 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 660, + label = "CH_doublet-Cl", + group = +""" +1 *3 C u1 p1 {2,S} +2 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 661, + label = "CH_doublet-Br", + group = +""" +1 *3 C u1 p1 {2,S} +2 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 662, + label = "Y_1centerbirad", + group = +""" +1 *3 [Cs,Cd,CO,CS,O,S,N] u2 +""", + kinetics = None, +) + +entry( + index = 663, + label = "O_atom_triplet", + group = +""" +1 *3 O u2 +""", + kinetics = None, +) + +entry( + index = 664, + label = "S_atom_triplet", + group = +""" +1 *3 S u2 +""", + kinetics = None, +) + +entry( + index = 665, + label = "C/H_or_Val7/2_triplet", + group = +""" +1 *3 Cs u2 {2,S} {3,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 666, + label = "CH2_triplet", + group = +""" +1 *3 Cs u2 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 667, + label = "CH2_triplet-HF", + group = +""" +1 *3 Cs u2 {2,S} {3,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 668, + label = "CH2_triplet-HCl", + group = +""" +1 *3 Cs u2 {2,S} {3,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 669, + label = "CH2_triplet-HBr", + group = +""" +1 *3 Cs u2 {2,S} {3,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 670, + label = "CH2_triplet-FF", + group = +""" +1 *3 Cs u2 {2,S} {3,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 671, + label = "CH2_triplet-FCl", + group = +""" +1 *3 Cs u2 {2,S} {3,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 672, + label = "CH2_triplet-FBr", + group = +""" +1 *3 Cs u2 {2,S} {3,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 673, + label = "CH2_triplet-ClCl", + group = +""" +1 *3 Cs u2 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 674, + label = "CH2_triplet-ClBr", + group = +""" +1 *3 Cs u2 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 675, + label = "CH2_triplet-BrBr", + group = +""" +1 *3 Cs u2 {2,S} {3,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 676, + label = "N/H_or_Val7/_triplet", + group = +""" +1 *3 N3s u2 {2,S} +2 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 677, + label = "NH_triplet", + group = +""" +1 *3 N3s u2 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 678, + label = "NH_triplet-F", + group = +""" +1 *3 N3s u2 {2,S} +2 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 679, + label = "NH_triplet-Cl", + group = +""" +1 *3 N3s u2 {2,S} +2 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 680, + label = "NH_triplet-Br", + group = +""" +1 *3 N3s u2 {2,S} +2 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 681, + label = "Y_rad", + group = +""" +1 *3 R u1 +""", + kinetics = None, +) + +entry( + index = 682, + label = "H_rad", + group = +""" +1 *3 H u1 +""", + kinetics = None, +) + +entry( + index = 683, + label = "Y_2centeradjbirad", + group = +""" +1 *3 [Ct,O2s,S2s] u1 {2,[S,T]} +2 [Ct,O2s,S2s] u1 {1,[S,T]} +""", + kinetics = None, +) + +entry( + index = 684, + label = "O2b", + group = +""" +1 *3 O2s u1 {2,S} +2 O2s u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 685, + label = "S2b", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 S2s u1 p2 {1,S} +""", + kinetics = None, +) + +entry( + index = 686, + label = "C2b", + group = +""" +1 *3 Ct u1 {2,T} +2 Ct u1 {1,T} +""", + kinetics = None, +) + +entry( + index = 687, + label = "Ct_rad", + group = +""" +1 *3 C u1 {2,T} +2 [C,N] u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 688, + label = "Ct_rad/Ct", + group = +""" +1 *3 Ct u1 {2,T} +2 Ct u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 689, + label = "Ct_rad/N", + group = +""" +1 *3 Ct u1 {2,T} +2 [N3t,N5tc] u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 690, + label = "O_rad", + group = +""" +1 *3 O u1 {2,S} +2 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 691, + label = "O_pri_rad-H_or_Val7-1", + group = +""" +1 *3 O u1 {2,S} +2 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 692, + label = "O_pri_rad", + group = +""" +1 *3 O u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 693, + label = "O_pri_rad-F", + group = +""" +1 *3 O u1 {2,S} +2 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 694, + label = "O_pri_rad-Cl", + group = +""" +1 *3 O u1 {2,S} +2 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 695, + label = "O_pri_rad-Br", + group = +""" +1 *3 O u1 {2,S} +2 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 696, + label = "O_sec_rad", + group = +""" +1 *3 O u1 {2,S} +2 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 697, + label = "O_rad/NonDeC", + group = +""" +1 *3 O u1 {2,S} +2 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 698, + label = "O_rad/Cs\/H_or_Val7/2\Cs|/H_or_Val7/|Cs2", + group = +""" +1 C u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} {7,S} {8,S} {9,S} +3 Cs u0 {1,S} {6,S} {10,S} {11,S} +4 C u0 {1,S} {12,S} {13,S} {14,S} +5 [H,Val7] u0 {1,S} +6 *3 O u1 {3,S} +7 [H,Val7] u0 {2,S} +8 [H,Val7] u0 {2,S} +9 [H,Val7] u0 {2,S} +10 [H,Val7] u0 {3,S} +11 [H,Val7] u0 {3,S} +12 [H,Val7] u0 {4,S} +13 [H,Val7] u0 {4,S} +14 [H,Val7] u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 699, + label = "O_rad/Cs\H2\Cs|H|Cs2", + group = +""" +1 C u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} {7,S} {8,S} {9,S} +3 Cs u0 {1,S} {6,S} {10,S} {11,S} +4 C u0 {1,S} {12,S} {13,S} {14,S} +5 H u0 {1,S} +6 *3 O u1 {3,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {4,S} +13 H u0 {4,S} +14 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 700, + label = "O_rad/NonDeO", + group = +""" +1 *3 O u1 {2,S} +2 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 701, + label = "OOC", + group = +""" +1 O u0 {2,S} {3,S} +2 *3 O u1 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 702, + label = "O_rad/NonDeN", + group = +""" +1 *3 O u1 {2,S} +2 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 703, + label = "O_rad/OneDe", + group = +""" +1 *3 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N3t,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 704, + label = "O_rad/OneDeC", + group = +""" +1 *3 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 705, + label = "O_rad/Cd", + group = +""" +1 Cd u0 {2,S} {3,D} +2 *3 O u1 {1,S} +3 [Cd,Cdd] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 706, + label = "O_rad/Cd\Cs_Cd\Cs2", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 707, + label = "O_rad/Cd\H_Cd\H\Cs", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 708, + label = "O_rad/Cd\H_Cd\H2", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 709, + label = "O_rad/Cd\H_Cd\Cs2", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 710, + label = "O_rad/Cd\H_Cd\Cs2-F", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 711, + label = "O_rad/Cd\H_Cd\Cs2-Cl", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 712, + label = "O_rad/Cd\H_Cd\Cs2-Br", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 713, + label = "O_rad/Cd\Cs_Cd\H2", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 714, + label = "O_rad/Cd\Cs_Cd\H\Cs", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 715, + label = "O_rad/Cd\Cs_Cd\H\Cs-F", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 716, + label = "O_rad/Cd\Cs_Cd\H\Cs-Cl", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 717, + label = "O_rad/Cd\Cs_Cd\H\Cs-Br", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 718, + label = "O_rad/OneDeN", + group = +""" +1 *3 O u1 {2,S} +2 [N3d,N3t,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 719, + label = "InChI=1S/NO3/c2-1(3)4", + group = +""" +1 N5dc u0 {2,S} {3,D} {4,S} +2 *3 O2s u1 {1,S} +3 O2d u0 {1,D} +4 O2s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 720, + label = "S_rad", + group = +""" +1 *3 S u1 +""", + kinetics = None, +) + +entry( + index = 721, + label = "S_pri_rad-H_or_Val7-1", + group = +""" +1 *3 S2s u1 {2,S} +2 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 722, + label = "S_pri_rad", + group = +""" +1 *3 S2s u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 723, + label = "S_pri_rad-F", + group = +""" +1 *3 S2s u1 {2,S} +2 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 724, + label = "S_pri_rad-Cl", + group = +""" +1 *3 S2s u1 {2,S} +2 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 725, + label = "S_pri_rad-Br", + group = +""" +1 *3 S2s u1 {2,S} +2 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 726, + label = "S_rad/single", + group = +""" +1 *3 S u1 {2,S} +2 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 727, + label = "S_rad/NonDeC", + group = +""" +1 *3 S2s u1 {2,S} +2 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 728, + label = "S_rad/NonDeS", + group = +""" +1 *3 S2s u1 {2,S} +2 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 729, + label = "S_rad/NonDeN", + group = +""" +1 *3 S2s u1 {2,S} +2 N u0 p1 {1,S} +""", + kinetics = None, +) + +entry( + index = 730, + label = "S_rad/NonDeO", + group = +""" +1 *3 S2s u1 {2,S} +2 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 731, + label = "S_rad/OneDe", + group = +""" +1 *3 S2s u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 732, + label = "S_rad/Ct", + group = +""" +1 *3 S2s u1 {2,S} +2 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 733, + label = "S_rad/Cb", + group = +""" +1 *3 S2s u1 {2,S} +2 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 734, + label = "S_rad/CO", + group = +""" +1 *3 S2s u1 {2,S} +2 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 735, + label = "S_rad/Cd", + group = +""" +1 Cd u0 {2,S} {3,D} +2 *3 S2s u1 {1,S} +3 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 736, + label = "S_rad/CS", + group = +""" +1 CS u0 {2,S} {3,D} +2 *3 S2s u1 {1,S} +3 S u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 737, + label = "S_rad/double", + group = +""" +1 *3 S u1 p[0,1] {2,D} +2 R!H!Val7 u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 738, + label = "S_rad/double_val4", + group = +""" +1 *3 S u1 p1 {2,D} +2 R!H!Val7 u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 739, + label = "S_rad/double_val4C", + group = +""" +1 *3 S u1 p1 {2,D} +2 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 740, + label = "S_rad/double_val4N", + group = +""" +1 *3 S u1 p1 {2,D} +2 N u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 741, + label = "S_rad/double_val4S", + group = +""" +1 *3 S u1 p1 {2,D} +2 S u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 742, + label = "S_rad/double_val4O", + group = +""" +1 *3 S u1 p1 {2,D} +2 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 743, + label = "S_rad/double_val6", + group = +""" +1 *3 [S6d,S6dc] u1 p0 {2,D} +2 R!H!Val7 u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 744, + label = "S_rad/double_val6C", + group = +""" +1 *3 [S6d,S6dc] u1 p0 {2,D} +2 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 745, + label = "S_rad/double_val6N", + group = +""" +1 *3 [S6d,S6dc] u1 p0 {2,D} +2 N u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 746, + label = "S_rad/double_val6S", + group = +""" +1 *3 [S6d,S6dc] u1 p0 {2,D} +2 S u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 747, + label = "S_rad/double_val6O", + group = +""" +1 *3 [S6d,S6dc] u1 p0 {2,D} +2 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 748, + label = "S_rad/twoDoubles", + group = +""" +1 *3 [S6dd,S6dc] u1 p0 {2,D} {3,D} +2 R!H!Val7 u0 {1,D} +3 R!H!Val7 u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 749, + label = "S_rad/twoDoublesOO", + group = +""" +1 *3 [S6dd,S6dc] u1 p0 {2,D} {3,D} +2 O u0 {1,D} +3 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 750, + label = "S_rad/triple", + group = +""" +1 *3 S u1 p[0,1] {2,T} +2 R!H!Val7 u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 751, + label = "S_rad/triple_val4", + group = +""" +1 *3 S u1 p1 {2,T} +2 R!H!Val7 u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 752, + label = "S_rad/triple_val4C", + group = +""" +1 *3 S u1 p1 {2,T} +2 C u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 753, + label = "S_rad/triple_val4N", + group = +""" +1 *3 S u1 p1 {2,T} +2 N u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 754, + label = "S_rad/triple_val4S", + group = +""" +1 *3 S u1 p1 {2,T} +2 S u0 p[0,1] {1,T} +""", + kinetics = None, +) + +entry( + index = 755, + label = "S_rad/triple_val6", + group = +""" +1 *3 S u1 p0 {2,T} +2 R!H!Val7 u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 756, + label = "S_rad/triple_val6C", + group = +""" +1 *3 S u1 p0 {2,T} +2 C u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 757, + label = "S_rad/triple_val6N", + group = +""" +1 *3 S u1 p0 {2,T} +2 N u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 758, + label = "S_rad/triple_val6S", + group = +""" +1 *3 S u1 p0 {2,T} +2 S u0 p[0,1] {1,T} +""", + kinetics = None, +) + +entry( + index = 759, + label = "Cd_rad", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 760, + label = "Cd_pri_rad-H_or_Val7-1", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 [H,Val7] u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 761, + label = "Cd_pri_rad", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 H u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 762, + label = "Cd_Cd\H2_pri_rad", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 763, + label = "Cd_Cd\H\Cs_pri_rad", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 764, + label = "Cd_Cd\H\Cs|H2|Cs_pri_rad", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 *3 Cd u1 {2,D} {8,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 765, + label = "Cd_Cd\Cs2_pri_rad", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 Cd u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 766, + label = "Cd_pri_rad-F", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 F1s u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 767, + label = "Cd_Cd\H2_pri_rad-HHF", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 768, + label = "Cd_Cd\H2_pri_rad-HFF", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 769, + label = "Cd_Cd\H2_pri_rad-FFF", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 770, + label = "Cd_Cd\H\Cs_pri_rad-HF", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 771, + label = "Cd_Cd\H\Cs|H2|Cs_pri_rad-HHHF", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 *3 Cd u1 {2,D} {8,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 F1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 772, + label = "Cd_Cd\H\Cs_pri_rad-FF", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 773, + label = "Cd_Cd\H\Cs|H2|Cs_pri_rad-HHFF", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 *3 Cd u1 {2,D} {8,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 F1s u0 {2,S} +8 F1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 774, + label = "Cd_Cd\H\Cs|H2|Cs_pri_rad-HFFF", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 *3 Cd u1 {2,D} {8,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 F1s u0 {1,S} +7 F1s u0 {2,S} +8 F1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 775, + label = "Cd_Cd\H\Cs|H2|Cs_pri_rad-FFFF", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 *3 Cd u1 {2,D} {8,S} +4 C u0 {1,S} +5 F1s u0 {1,S} +6 F1s u0 {1,S} +7 F1s u0 {2,S} +8 F1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 776, + label = "Cd_Cd\Cs2_pri_rad-F", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 Cd u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 777, + label = "Cd_pri_rad-Cl", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 Cl1s u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 778, + label = "Cd_Cd\H2_pri_rad-HHCl", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 779, + label = "Cd_Cd\H2_pri_rad-HFCl", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 780, + label = "Cd_Cd\H2_pri_rad-HClCl", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 781, + label = "Cd_Cd\H2_pri_rad-FFCl", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 782, + label = "Cd_Cd\H2_pri_rad-FClCl", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 783, + label = "Cd_Cd\H2_pri_rad-ClClCl", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 784, + label = "Cd_Cd\H\Cs_pri_rad-HCl", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 785, + label = "Cd_Cd\H\Cs|H2|Cs_pri_rad-HHHCl", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 *3 Cd u1 {2,D} {8,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 Cl1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 786, + label = "Cd_Cd\H\Cs_pri_rad-FCl", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 787, + label = "Cd_Cd\H\Cs|H2|Cs_pri_rad-HHFCl", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 *3 Cd u1 {2,D} {8,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 F1s u0 {2,S} +8 Cl1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 788, + label = "Cd_Cd\H\Cs|H2|Cs_pri_rad-HFFCl", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 *3 Cd u1 {2,D} {8,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 F1s u0 {1,S} +7 F1s u0 {2,S} +8 Cl1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 789, + label = "Cd_Cd\H\Cs|H2|Cs_pri_rad-FFFCl", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 *3 Cd u1 {2,D} {8,S} +4 C u0 {1,S} +5 F1s u0 {1,S} +6 F1s u0 {1,S} +7 F1s u0 {2,S} +8 Cl1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 790, + label = "Cd_Cd\H\Cs_pri_rad-ClCl", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 791, + label = "Cd_Cd\Cs2_pri_rad-Cl", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 Cd u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 792, + label = "Cd_pri_rad-Br", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 Br1s u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 793, + label = "Cd_Cd\H2_pri_rad-HHBr", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 794, + label = "Cd_Cd\H2_pri_rad-HFBr", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 795, + label = "Cd_Cd\H2_pri_rad-HClBr", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 796, + label = "Cd_Cd\H2_pri_rad-HBrBr", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 797, + label = "Cd_Cd\H2_pri_rad-FFBr", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 798, + label = "Cd_Cd\H2_pri_rad-FClBr", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 799, + label = "Cd_Cd\H2_pri_rad-FBrBr", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 800, + label = "Cd_Cd\H2_pri_rad-ClClBr", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 801, + label = "Cd_Cd\H2_pri_rad-ClBrBr", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 802, + label = "Cd_Cd\H2_pri_rad-BrBrBr", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 803, + label = "Cd_Cd\H\Cs_pri_rad-HBr", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 804, + label = "Cd_Cd\H\Cs|H2|Cs_pri_rad-HHHBr", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 *3 Cd u1 {2,D} {8,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 805, + label = "Cd_Cd\H\Cs_pri_rad-FBr", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 806, + label = "Cd_Cd\H\Cs|H2|Cs_pri_rad-HHFBr", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 *3 Cd u1 {2,D} {8,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 F1s u0 {2,S} +8 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 807, + label = "Cd_Cd\H\Cs|H2|Cs_pri_rad-HFFBr", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 *3 Cd u1 {2,D} {8,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 F1s u0 {1,S} +7 F1s u0 {2,S} +8 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 808, + label = "Cd_Cd\H\Cs|H2|Cs_pri_rad-FFFBr", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 *3 Cd u1 {2,D} {8,S} +4 C u0 {1,S} +5 F1s u0 {1,S} +6 F1s u0 {1,S} +7 F1s u0 {2,S} +8 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 809, + label = "Cd_Cd\H\Cs_pri_rad-ClBr", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 810, + label = "Cd_Cd\H\Cs_pri_rad-BrBr", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 811, + label = "Cd_Cd\Cs2_pri_rad-Br", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 Cd u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 812, + label = "Cd_sec_rad", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 R!H!Val7 u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 813, + label = "Cd_rad/NonDeC", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 Cs u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 814, + label = "Cd_Cd\/H_or_Val7/2_rad/Cs", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 Cd u1 {1,D} {5,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 815, + label = "Cd_Cd\H2_rad/Cs", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 Cd u1 {1,D} {5,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 816, + label = "Cd_Cd\/H_or_Val7/\Cs_rad/Cs", + group = +""" +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cd u0 {3,D} {7,S} {8,S} +3 *3 Cd u1 {1,S} {2,D} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {1,S} +6 [H,Val7] u0 {1,S} +7 Cs u0 {2,S} +8 [H,Val7] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 817, + label = "Cd_Cd\H\Cs_rad/Cs", + group = +""" +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cd u0 {3,D} {7,S} {8,S} +3 *3 Cd u1 {1,S} {2,D} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cs u0 {2,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 818, + label = "Cd_rad/NonDeO", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 O u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 819, + label = "Cd_rad/NonDeS", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 S u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 820, + label = "Cd_rad/NonDeN", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 N u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 821, + label = "Cd_rad/OneDe", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 822, + label = "Cd_rad/Ct", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 Ct u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 823, + label = "Cd_rad/Cb", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 Cb u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 824, + label = "Cd_rad/CO", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 CO u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 825, + label = "Cd_rad/Cd", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {5,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 826, + label = "Cd_rad/CS", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {5,S} +3 CS u0 {1,S} {4,D} +4 S u0 {3,D} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 827, + label = "Cd_allenic_rad", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cdd u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 828, + label = "Cd_Cdd_rad/H_or_Val7/", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cdd u0 {1,D} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 829, + label = "Cd_Cdd_rad/H", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cdd u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 830, + label = "Cd_Cdd_rad/H-F", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cdd u0 {1,D} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 831, + label = "Cd_Cdd_rad/H-Cl", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cdd u0 {1,D} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 832, + label = "Cd_Cdd_rad/H-Br", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cdd u0 {1,D} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 833, + label = "Cb_rad", + group = +""" +1 *3 Cb u1 {2,B} {3,B} +2 [Cb,Cbf] u0 {1,B} +3 [Cb,Cbf] u0 {1,B} +""", + kinetics = None, +) + +entry( + index = 834, + label = "CO_rad", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 835, + label = "CO_pri_rad-H_or_Val7-1", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 836, + label = "CO_pri_rad", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 837, + label = "CO_pri_rad-F", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 838, + label = "CO_pri_rad-Cl", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 839, + label = "CO_pri_rad-Br", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 840, + label = "CO_sec_rad", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 841, + label = "CO_rad/NonDe", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 842, + label = "CO_rad/Cs", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 843, + label = "CO_rad/OneDe", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 844, + label = "CS_rad", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 845, + label = "CS_pri_rad-H_or_Val7-1", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 846, + label = "CS_pri_rad", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 847, + label = "CS_pri_rad-F", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 848, + label = "CS_pri_rad-Cl", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 849, + label = "CS_pri_rad-Br", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 850, + label = "CS_sec_rad", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 851, + label = "CS_rad/NonDe", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 852, + label = "CS_rad/Cs", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 853, + label = "CS_rad/O", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 854, + label = "CS_rad/S", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 855, + label = "CS_rad/OneDe", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 856, + label = "CS_rad/Ct", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 857, + label = "CS_rad/Cb", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 858, + label = "CS_rad/CO", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 859, + label = "CS_rad/Cd", + group = +""" +1 *3 C u1 {2,S} {3,D} +2 Cd u0 {1,S} {4,D} +3 S u0 {1,D} +4 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 860, + label = "CS_rad/CS", + group = +""" +1 *3 C u1 {2,S} {3,D} +2 CS u0 {1,S} {4,D} +3 S u0 {1,D} +4 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 861, + label = "Cs_rad", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 R u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 862, + label = "C_methyl-H_or_Val7-3", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 863, + label = "C_methyl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 864, + label = "C_methyl-HHF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 865, + label = "C_methyl-HHCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 866, + label = "C_methyl-HHBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 867, + label = "C_methyl-HFF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 868, + label = "C_methyl-HFCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 869, + label = "C_methyl-HFBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 870, + label = "C_methyl-HClCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 871, + label = "C_methyl-HClBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 872, + label = "C_methyl-HBrBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 873, + label = "C_methyl-FFF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 874, + label = "C_methyl-FFCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 875, + label = "C_methyl-FFBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 876, + label = "C_methyl-FClCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 877, + label = "C_methyl-FClBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 878, + label = "C_methyl-FBrBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 879, + label = "C_methyl-ClClCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 880, + label = "C_methyl-ClClBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 881, + label = "C_methyl-ClBrBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 882, + label = "C_methyl-BrBrBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 883, + label = "C_pri_rad-H_or_Val7-2", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 884, + label = "C_pri_rad", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 885, + label = "C_rad/H2/Cs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 886, + label = "C_rad/H2/Cs\H3", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 887, + label = "C_rad/H2/Cs\Cs2\O", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 C u0 {1,S} +4 [O,S] u0 {1,S} +5 C u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 888, + label = "C_rad/H2/Cs\H\Cs\Cs|O", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 C u0 {1,S} {8,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 [O,S] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 889, + label = "C_rad/H2/Cs\H\Cs|Cs\O", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 C u0 {1,S} {8,S} +4 [O,S] u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 890, + label = "C_rad/H2/Cs\H2\Cs|Cs|O", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {8,S} {9,S} +3 C u0 {1,S} {6,S} {7,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 C u0 {3,S} +7 [O,S] u0 {3,S} +8 H u0 {2,S} +9 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 891, + label = "C_rad/H2/Cs\H2\Cs|Cs#O", + group = +""" +1 Cs u0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u1 {1,S} {7,S} {8,S} +3 C u0 {1,S} {4,S} +4 C u0 {3,S} {9,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 [O,S] u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 892, + label = "C_rad/H2/Ct", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 893, + label = "C_rad/H2/Cb", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 894, + label = "C_rad/H2/CO", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 895, + label = "C_rad/H2/CS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 896, + label = "C_rad/H2/O", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 897, + label = "C_rad/H2/S", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 898, + label = "C_rad/H2/Cd", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 899, + label = "C_rad/H2/Cd\H_Cd\H2", + group = +""" +1 *3 C u1 {2,S} {4,S} {5,S} +2 C u0 {1,S} {3,D} {6,S} +3 C u0 {2,D} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 900, + label = "C_rad/H2/Cd\H_Cd\H2-HHF", + group = +""" +1 *3 C u1 {2,S} {4,S} {5,S} +2 C u0 {1,S} {3,D} {6,S} +3 C u0 {2,D} +4 H u0 {1,S} +5 H u0 {1,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 901, + label = "C_rad/H2/Cd\H_Cd\H2-HHCl", + group = +""" +1 *3 C u1 {2,S} {4,S} {5,S} +2 C u0 {1,S} {3,D} {6,S} +3 C u0 {2,D} +4 H u0 {1,S} +5 H u0 {1,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 902, + label = "C_rad/H2/Cd\H_Cd\H2-HHBr", + group = +""" +1 *3 C u1 {2,S} {4,S} {5,S} +2 C u0 {1,S} {3,D} {6,S} +3 C u0 {2,D} +4 H u0 {1,S} +5 H u0 {1,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 903, + label = "C_rad/H2/Cd\Cs_Cd\H2", + group = +""" +1 C u0 {2,S} {5,S} {6,S} {7,S} +2 C u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} {8,S} {9,S} +4 *3 C u1 {2,S} {10,S} {11,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {3,S} +9 H u0 {3,S} +10 H u0 {4,S} +11 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 904, + label = "C_rad/H2/N", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 905, + label = "C_pri_rad-HF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 906, + label = "C_rad/H2/Cs-HF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 907, + label = "C_rad/H2/Ct-HF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 908, + label = "C_rad/H2/Cb-HF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 909, + label = "C_rad/H2/CO-HF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 910, + label = "C_rad/H2/CS-HF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 911, + label = "C_rad/H2/O-HF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 912, + label = "C_rad/H2/S-HF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 913, + label = "C_rad/H2/Cd-HF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,D} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 914, + label = "C_rad/H2/Cd\H_Cd\H2-HFF", + group = +""" +1 *3 C u1 {2,S} {4,S} {5,S} +2 C u0 {1,S} {3,D} {6,S} +3 C u0 {2,D} +4 H u0 {1,S} +5 F1s u0 {1,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 915, + label = "C_rad/H2/Cd\H_Cd\H2-HFCl", + group = +""" +1 *3 C u1 {2,S} {4,S} {5,S} +2 C u0 {1,S} {3,D} {6,S} +3 C u0 {2,D} +4 H u0 {1,S} +5 F1s u0 {1,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 916, + label = "C_rad/H2/Cd\H_Cd\H2-HFBr", + group = +""" +1 *3 C u1 {2,S} {4,S} {5,S} +2 C u0 {1,S} {3,D} {6,S} +3 C u0 {2,D} +4 H u0 {1,S} +5 F1s u0 {1,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 917, + label = "C_rad/H2/Cd\Cs_Cd\H2-HHHHHHF", + group = +""" +1 C u0 {2,S} {5,S} {6,S} {7,S} +2 C u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} {8,S} {9,S} +4 *3 C u1 {2,S} {10,S} {11,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {3,S} +9 H u0 {3,S} +10 H u0 {4,S} +11 F1s u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 918, + label = "C_rad/H2/N-HF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 919, + label = "C_pri_rad-HCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 920, + label = "C_rad/H2/Cs-HCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 921, + label = "C_rad/H2/Ct-HCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 922, + label = "C_rad/H2/Cb-HCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 923, + label = "C_rad/H2/CO-HCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 924, + label = "C_rad/H2/CS-HCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 925, + label = "C_rad/H2/O-HCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 926, + label = "C_rad/H2/S-HCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 927, + label = "C_rad/H2/Cd-HCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,D} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 928, + label = "C_rad/H2/Cd\H_Cd\H2-HClCl", + group = +""" +1 *3 C u1 {2,S} {4,S} {5,S} +2 C u0 {1,S} {3,D} {6,S} +3 C u0 {2,D} +4 H u0 {1,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 929, + label = "C_rad/H2/Cd\H_Cd\H2-HClBr", + group = +""" +1 *3 C u1 {2,S} {4,S} {5,S} +2 C u0 {1,S} {3,D} {6,S} +3 C u0 {2,D} +4 H u0 {1,S} +5 Cl1s u0 {1,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 930, + label = "C_rad/H2/Cd\Cs_Cd\H2-HHHHHHCl", + group = +""" +1 C u0 {2,S} {5,S} {6,S} {7,S} +2 C u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} {8,S} {9,S} +4 *3 C u1 {2,S} {10,S} {11,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {3,S} +9 H u0 {3,S} +10 H u0 {4,S} +11 Cl1s u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 931, + label = "C_rad/H2/N-HCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 932, + label = "C_pri_rad-HBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 933, + label = "C_rad/H2/Cs-HBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 934, + label = "C_rad/H2/Ct-HBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 935, + label = "C_rad/H2/Cb-HBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 936, + label = "C_rad/H2/CO-HBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 937, + label = "C_rad/H2/CS-HBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 938, + label = "C_rad/H2/O-HBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 939, + label = "C_rad/H2/S-HBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 940, + label = "C_rad/H2/Cd-HBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,D} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 941, + label = "C_rad/H2/Cd\H_Cd\H2-HBrBr", + group = +""" +1 *3 C u1 {2,S} {4,S} {5,S} +2 C u0 {1,S} {3,D} {6,S} +3 C u0 {2,D} +4 H u0 {1,S} +5 Br1s u0 {1,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 942, + label = "C_rad/H2/Cd\Cs_Cd\H2-HHHHHHBr", + group = +""" +1 C u0 {2,S} {5,S} {6,S} {7,S} +2 C u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} {8,S} {9,S} +4 *3 C u1 {2,S} {10,S} {11,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {3,S} +9 H u0 {3,S} +10 H u0 {4,S} +11 Br1s u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 943, + label = "C_rad/H2/N-HBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 944, + label = "C_pri_rad-FF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 945, + label = "C_rad/H2/Cs-FF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 946, + label = "C_rad/H2/Ct-FF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 947, + label = "C_rad/H2/Cb-FF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 948, + label = "C_rad/H2/CO-FF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 949, + label = "C_rad/H2/CS-FF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 950, + label = "C_rad/H2/O-FF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 951, + label = "C_rad/H2/S-FF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 952, + label = "C_rad/H2/Cd-FF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,D} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 953, + label = "C_rad/H2/N-FF", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 954, + label = "C_pri_rad-FCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 955, + label = "C_rad/H2/Cs-FCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 956, + label = "C_rad/H2/Ct-FCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 957, + label = "C_rad/H2/Cb-FCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 958, + label = "C_rad/H2/CO-FCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 959, + label = "C_rad/H2/CS-FCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 960, + label = "C_rad/H2/O-FCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 961, + label = "C_rad/H2/S-FCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 962, + label = "C_rad/H2/Cd-FCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,D} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 963, + label = "C_rad/H2/N-FCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 964, + label = "C_pri_rad-FBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 965, + label = "C_rad/H2/Cs-FBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 966, + label = "C_rad/H2/Ct-FBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 967, + label = "C_rad/H2/Cb-FBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 968, + label = "C_rad/H2/CO-FBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 969, + label = "C_rad/H2/CS-FBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 970, + label = "C_rad/H2/O-FBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 971, + label = "C_rad/H2/S-FBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 972, + label = "C_rad/H2/Cd-FBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,D} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 973, + label = "C_rad/H2/N-FBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 974, + label = "C_pri_rad-ClCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 975, + label = "C_rad/H2/Cs-ClCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 976, + label = "C_rad/H2/Ct-ClCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 977, + label = "C_rad/H2/Cb-ClCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 978, + label = "C_rad/H2/CO-ClCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 979, + label = "C_rad/H2/CS-ClCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 980, + label = "C_rad/H2/O-ClCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 981, + label = "C_rad/H2/S-ClCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 982, + label = "C_rad/H2/Cd-ClCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 983, + label = "C_rad/H2/N-ClCl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 984, + label = "C_pri_rad-ClBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 985, + label = "C_rad/H2/Cs-ClBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 986, + label = "C_rad/H2/Ct-ClBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 987, + label = "C_rad/H2/Cb-ClBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 988, + label = "C_rad/H2/CO-ClBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 989, + label = "C_rad/H2/CS-ClBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 990, + label = "C_rad/H2/O-ClBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 991, + label = "C_rad/H2/S-ClBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 992, + label = "C_rad/H2/Cd-ClBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,D} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 993, + label = "C_rad/H2/N-ClBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 994, + label = "C_pri_rad-BrBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 995, + label = "C_rad/H2/Cs-BrBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 996, + label = "C_rad/H2/Ct-BrBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 997, + label = "C_rad/H2/Cb-BrBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 998, + label = "C_rad/H2/CO-BrBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 999, + label = "C_rad/H2/CS-BrBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1000, + label = "C_rad/H2/O-BrBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1001, + label = "C_rad/H2/S-BrBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1002, + label = "C_rad/H2/Cd-BrBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,D} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 1003, + label = "C_rad/H2/N-BrBr", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1004, + label = "C_sec_rad-H_or_Val7-1", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [H,Val7] u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1005, + label = "C_sec_rad", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1006, + label = "C_rad/H/NonDeC", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1007, + label = "C_rad/H/NonDeC_5ring_fused6_1", + group = +""" +1 Cs u0 {3,S} {4,S} {6,S} +2 Cs u0 {4,S} {5,S} {7,S} +3 *3 C u1 {1,S} {5,S} {8,S} +4 Cs u0 {1,S} {2,S} +5 Cs u0 {2,S} {3,S} +6 Cs u0 {1,S} {7,S} +7 Cs u0 {2,S} {6,S} +8 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1008, + label = "C_rad/H/NonDeC_5ring_fused6_2", + group = +""" +1 *3 C u1 {2,S} {3,S} {8,S} +2 Cs u0 {1,S} {4,S} {6,S} +3 Cs u0 {1,S} {5,S} {7,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1009, + label = "C_rad/H/Cs\H3/Cs\H3", + group = +""" +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u1 {1,S} {2,S} {10,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1010, + label = "C_rad/H/NonDeC_5ring_alpha6ring", + group = +""" +1 Cs u0 {2,S} {3,S} {5,S} +2 Cs u0 {1,S} {4,S} {7,S} +3 *3 C u1 {1,S} {6,S} {10,S} +4 Cs u0 {2,S} {6,S} +5 C u0 {1,S} {8,S} +6 Cs u0 {3,S} {4,S} +7 C u0 {2,S} {9,S} +8 C u0 {5,S} {9,S} +9 C u0 {7,S} {8,S} +10 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1011, + label = "C_rad/H/NonDeC_5ring_beta6ring", + group = +""" +1 Cs u0 {2,S} {4,S} {6,S} +2 Cs u0 {1,S} {5,S} {7,S} +3 *3 C u1 {4,S} {5,S} {10,S} +4 Cs u0 {1,S} {3,S} +5 Cs u0 {2,S} {3,S} +6 C u0 {1,S} {8,S} +7 C u0 {2,S} {9,S} +8 C u0 {6,S} {9,S} +9 C u0 {7,S} {8,S} +10 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1012, + label = "C_rad/H/Cs\H2\CO/Cs", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 [CO,CS] u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 Cs u0 {2,S} +7 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1013, + label = "C_rad/H/Cs\H2\Cs/Cs\H2\O", + group = +""" +1 Cs u0 {3,S} {4,S} {6,S} {7,S} +2 Cs u0 {4,S} {5,S} {11,S} {12,S} +3 C u0 {1,S} {8,S} {9,S} {10,S} +4 *3 C u1 {1,S} {2,S} {13,S} +5 [O,S] u0 {2,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {3,S} +9 H u0 {3,S} +10 H u0 {3,S} +11 H u0 {2,S} +12 H u0 {2,S} +13 H u0 {4,S} +14 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 1014, + label = "C_rad/H/Cs\H\Cs\O/Cs", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cs u0 {1,S} {7,S} {8,S} {9,S} +3 Cs u0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 {1,S} {3,S} {13,S} +5 [O2s,S2s] u0 {1,S} {14,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {3,S} +13 H u0 {4,S} +14 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 1015, + label = "C_rad/H/Cs\H2\Cs|O/Cs", + group = +""" +1 Cs u0 {2,S} {4,S} {6,S} {7,S} +2 C u0 {1,S} {5,S} {8,S} {9,S} +3 Cs u0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 {1,S} {3,S} {13,S} +5 [O,S] u0 {2,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {3,S} +13 H u0 {4,S} +14 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 1016, + label = "C_rad/H/NonDeO", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1017, + label = "C_rad/H/CsO", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1018, + label = "C_rad/H/Cs\H2\Cs/O", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {2,S} +7 O u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1019, + label = "C_rad/H/Cs\H2\Cs|H2|Cs/O", + group = +""" +1 Cs u0 {2,S} {3,S} {6,S} {7,S} +2 Cs u0 {1,S} {4,S} {8,S} {9,S} +3 C u0 {1,S} {10,S} {11,S} {12,S} +4 *3 C u1 {2,S} {5,S} {13,S} +5 O u0 {4,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {3,S} +13 H u0 {4,S} +14 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 1020, + label = "C_rad/H/Cs\H2\Cs|H2|Cs/O-HHHHHHHHF", + group = +""" +1 Cs u0 {2,S} {3,S} {6,S} {7,S} +2 Cs u0 {1,S} {4,S} {8,S} {9,S} +3 C u0 {1,S} {10,S} {11,S} {12,S} +4 *3 C u1 {2,S} {5,S} {13,S} +5 O u0 {4,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {3,S} +13 H u0 {4,S} +14 F1s u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 1021, + label = "C_rad/H/Cs\H2\Cs|H2|Cs/O-HHHHHHHHCl", + group = +""" +1 Cs u0 {2,S} {3,S} {6,S} {7,S} +2 Cs u0 {1,S} {4,S} {8,S} {9,S} +3 C u0 {1,S} {10,S} {11,S} {12,S} +4 *3 C u1 {2,S} {5,S} {13,S} +5 O u0 {4,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {3,S} +13 H u0 {4,S} +14 Cl1s u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 1022, + label = "C_rad/H/Cs\H2\Cs|H2|Cs/O-HHHHHHHHBr", + group = +""" +1 Cs u0 {2,S} {3,S} {6,S} {7,S} +2 Cs u0 {1,S} {4,S} {8,S} {9,S} +3 C u0 {1,S} {10,S} {11,S} {12,S} +4 *3 C u1 {2,S} {5,S} {13,S} +5 O u0 {4,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {3,S} +13 H u0 {4,S} +14 Br1s u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 1023, + label = "C_rad/H/Cs\H\Cs2/O", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 {1,S} {3,S} {7,S} +3 O u0 {2,S} {8,S} +4 C u0 {1,S} +5 C u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1024, + label = "C_rad/H/Cs\H\Cs2/O-HHF", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 {1,S} {3,S} {7,S} +3 O u0 {2,S} {8,S} +4 C u0 {1,S} +5 C u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 F1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1025, + label = "C_rad/H/Cs\H\Cs2/O-HHCl", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 {1,S} {3,S} {7,S} +3 O u0 {2,S} {8,S} +4 C u0 {1,S} +5 C u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 Cl1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1026, + label = "C_rad/H/Cs\H\Cs2/O-HHBr", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 {1,S} {3,S} {7,S} +3 O u0 {2,S} {8,S} +4 C u0 {1,S} +5 C u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1027, + label = "C_rad/H/O2", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1028, + label = "C_rad/H/NonDeS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 [Cs,S,O] u0 {1,S} """, kinetics = None, ) entry( - index = 349, - label = "S_rad/triple_val6", - group = + index = 1029, + label = "C_rad/H/CsS", + group = """ -1 *3 S u1 p0 {2,T} -2 R!H u0 {1,T} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 350, - label = "S_rad/triple_val6C", - group = + index = 1030, + label = "C_rad/H/S2", + group = """ -1 *3 S u1 p0 {2,T} -2 C u0 {1,T} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 351, - label = "S_rad/triple_val6N", - group = + index = 1031, + label = "C_rad/H/NonDeCN", + group = """ -1 *3 S u1 p0 {2,T} -2 N u0 {1,T} +1 *3 Cs u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 352, - label = "S_rad/triple_val6S", - group = + index = 1032, + label = "C_rad/H/NonDeON", + group = """ -1 *3 S u1 p0 {2,T} -2 S u0 p[0,1] {1,T} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 353, - label = "Cd_rad", - group = + index = 1033, + label = "C_rad/H/NonDeNN", + group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 N u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 354, - label = "Cd_pri_rad", - group = + index = 1034, + label = "C_rad/H/OneDe", + group = """ -1 *3 C u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} -3 H u0 {1,S} -4 R u0 {2,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} """, kinetics = None, ) entry( - index = 355, - label = "Cd_Cd\H2_pri_rad", - group = + index = 1035, + label = "C_rad/H/OneDeC", + group = """ -1 Cd u0 {2,D} {3,S} {4,S} -2 *3 C u1 {1,D} {5,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 356, - label = "Cd_Cd\H\Cs_pri_rad", - group = + index = 1036, + label = "C_rad/H/CtCs", + group = """ -1 Cd u0 {2,D} {3,S} {4,S} -2 *3 C u1 {1,D} {5,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 357, - label = "Cd_Cd\H\Cs|H2|Cs_pri_rad", - group = + index = 1037, + label = "C_rad/H/CbCs", + group = """ -1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} {7,S} -3 *3 Cd u1 {2,D} {8,S} -4 C u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {3,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 358, - label = "Cd_Cd\Cs2_pri_rad", - group = + index = 1038, + label = "C_rad/H/CO/Cs", + group = """ -1 Cd u0 {2,D} {3,S} {4,S} -2 *3 Cd u1 {1,D} {5,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( - index = 359, - label = "Cd_sec_rad", - group = + index = 1039, + label = "C_rad/H/CO\H/Cs\H3", + group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} -3 R!H u0 {1,S} -4 R u0 {2,S} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 {1,S} {3,S} {7,S} +3 CO u0 {2,S} {8,D} {9,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 O u0 {3,D} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 360, - label = "Cd_rad/NonDeC", - group = + index = 1040, + label = "C_rad/H/CO\H/Cs\H3-HHHHF", + group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} -3 Cs u0 {1,S} -4 R u0 {2,S} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 {1,S} {3,S} {7,S} +3 CO u0 {2,S} {8,D} {9,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 O u0 {3,D} +9 F1s u0 {3,S} """, kinetics = None, ) entry( - index = 361, - label = "Cd_Cd\H2_rad/Cs", - group = + index = 1041, + label = "C_rad/H/CO\H/Cs\H3-HHHHCl", + group = """ -1 Cd u0 {2,D} {3,S} {4,S} -2 *3 Cd u1 {1,D} {5,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 {1,S} {3,S} {7,S} +3 CO u0 {2,S} {8,D} {9,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 O u0 {3,D} +9 Cl1s u0 {3,S} """, kinetics = None, ) entry( - index = 362, - label = "Cd_Cd\H\Cs_rad/Cs", - group = + index = 1042, + label = "C_rad/H/CO\H/Cs\H3-HHHHBr", + group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cd u0 {3,D} {7,S} {8,S} -3 *3 Cd u1 {1,S} {2,D} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 Cs u0 {2,S} -8 H u0 {2,S} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 {1,S} {3,S} {7,S} +3 CO u0 {2,S} {8,D} {9,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 O u0 {3,D} +9 Br1s u0 {3,S} """, kinetics = None, ) entry( - index = 363, - label = "Cd_rad/NonDeO", - group = + index = 1043, + label = "C_rad/H/CdCs", + group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} -3 O u0 {1,S} -4 R u0 {2,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 364, - label = "Cd_rad/NonDeS", - group = + index = 1044, + label = "C_rad/H/CSCs", + group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} -3 S u0 {1,S} -4 R u0 {2,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 365, - label = "Cd_rad/NonDeN", - group = + index = 1045, + label = "C_rad/H/OneDeO", + group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} -3 N u0 {1,S} -4 R u0 {2,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 366, - label = "Cd_rad/OneDe", - group = + index = 1046, + label = "C_rad/H/OneDeS", + group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 R u0 {2,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 367, - label = "Cd_rad/Ct", - group = + index = 1047, + label = "C_rad/H/CtS", + group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 Ct u0 {1,S} -4 R u0 {2,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 368, - label = "Cd_rad/Cb", - group = + index = 1048, + label = "C_rad/H/CbS", + group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 Cb u0 {1,S} -4 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 369, - label = "Cd_rad/CO", - group = -""" -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} -3 CO u0 {1,S} -4 R u0 {2,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 370, - label = "Cd_rad/Cd", - group = + index = 1049, + label = "C_rad/H/CdS", + group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {5,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -5 R u0 {2,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 S u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 371, - label = "Cd_rad/CS", - group = + index = 1050, + label = "C_rad/H/CSS", + group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {5,S} -3 CS u0 {1,S} {4,D} -4 S u0 {3,D} -5 R u0 {2,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 CS u0 {1,S} {5,D} +3 H u0 {1,S} +4 S u0 {1,S} +5 S u0 {2,D} """, kinetics = None, ) entry( - index = 372, - label = "Cd_allenic_rad", - group = + index = 1051, + label = "C_rad/H/OneDeN", + group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cdd u0 {1,D} -3 R u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cd u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 373, - label = "Cd_Cdd_rad/H", - group = + index = 1052, + label = "C_rad/H/TwoDe", + group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cdd u0 {1,D} -3 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 374, - label = "Cb_rad", - group = + index = 1053, + label = "C_rad/H/CtCt", + group = """ -1 *3 Cb u1 {2,B} {3,B} -2 [Cb,Cbf] u0 {1,B} -3 [Cb,Cbf] u0 {1,B} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 375, - label = "CO_rad", - group = + index = 1054, + label = "C_rad/H/CtCb", + group = """ -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Ct u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 376, - label = "CO_pri_rad", - group = + index = 1055, + label = "C_rad/H/CtCO", + group = """ -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Ct u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( - index = 377, - label = "CO_sec_rad", - group = + index = 1056, + label = "C_rad/H/CbCb", + group = """ -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R!H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 378, - label = "CO_rad/NonDe", - group = + index = 1057, + label = "C_rad/H/CbCO", + group = """ -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cs,O,S] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( - index = 379, - label = "CO_rad/Cs", - group = + index = 1058, + label = "C_rad/H/COCO", + group = """ -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 CO u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( - index = 380, - label = "CO_rad/OneDe", - group = + index = 1059, + label = "C_rad/H/CdCt", + group = """ -1 *3 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 381, - label = "CS_rad", - group = + index = 1060, + label = "C_rad/H/CtCS", + group = """ -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 R u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 CS u0 {1,S} {5,D} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 S u0 {2,D} """, kinetics = None, ) entry( - index = 382, - label = "CS_pri_rad", - group = + index = 1061, + label = "C_rad/H/CdCb", + group = """ -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 383, - label = "CS_sec_rad", - group = + index = 1062, + label = "C_rad/H/CbCS", + group = """ -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 R!H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 CS u0 {1,S} {5,D} +3 H u0 {1,S} +4 Cb u0 {1,S} +5 S u0 {2,D} """, kinetics = None, ) entry( - index = 384, - label = "CS_rad/NonDe", - group = + index = 1063, + label = "C_rad/H/CdCO", + group = """ -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 [Cs,O,S] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 385, - label = "CS_rad/Cs", - group = + index = 1064, + label = "C_rad/H/COCS", + group = """ -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 CO u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( - index = 386, - label = "CS_rad/O", - group = + index = 1065, + label = "C_rad/H/CdCd", + group = """ -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 O u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 387, - label = "CS_rad/S", - group = + index = 1066, + label = "C_rad/H/CdCS", + group = """ -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 S u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} {6,D} +4 H u0 {1,S} +5 C u0 {2,D} +6 S u0 {3,D} """, kinetics = None, ) entry( - index = 388, - label = "CS_rad/OneDe", - group = + index = 1067, + label = "C_rad/H/CSCS", + group = """ -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 CS u0 {1,S} {5,D} +3 CS u0 {1,S} {6,D} +4 H u0 {1,S} +5 S u0 {2,D} +6 S u0 {3,D} """, kinetics = None, ) entry( - index = 389, - label = "CS_rad/Ct", - group = + index = 1068, + label = "C_sec_rad-F", + group = """ -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 Ct u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 390, - label = "CS_rad/Cb", - group = + index = 1069, + label = "C_rad/H/NonDeC-F", + group = """ -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 Cb u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 391, - label = "CS_rad/CO", - group = + index = 1070, + label = "C_rad/H/NonDeO-F", + group = """ -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 CO u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 392, - label = "CS_rad/Cd", - group = + index = 1071, + label = "C_rad/H/CsO-F", + group = """ -1 *3 C u1 {2,S} {3,D} -2 Cd u0 {1,S} {4,D} -3 S u0 {1,D} -4 C u0 {2,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 393, - label = "CS_rad/CS", - group = + index = 1072, + label = "C_rad/H/Cs\H2\Cs|H2|Cs/O-HHHFFFFFF", + group = """ -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 CS u0 {1,S} {4,D} -4 S u0 {3,D} +1 Cs u0 {2,S} {3,S} {6,S} {7,S} +2 Cs u0 {1,S} {4,S} {8,S} {9,S} +3 C u0 {1,S} {10,S} {11,S} {12,S} +4 *3 C u1 {2,S} {5,S} {13,S} +5 O u0 {4,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 F1s u0 {2,S} +10 F1s u0 {3,S} +11 F1s u0 {3,S} +12 F1s u0 {3,S} +13 F1s u0 {4,S} +14 F1s u0 {5,S} """, kinetics = None, ) entry( - index = 394, - label = "Cs_rad", - group = + index = 1073, + label = "C_rad/H/Cs\H2\Cs|H2|Cs/O-HHHFFFFFCl", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 Cs u0 {2,S} {3,S} {6,S} {7,S} +2 Cs u0 {1,S} {4,S} {8,S} {9,S} +3 C u0 {1,S} {10,S} {11,S} {12,S} +4 *3 C u1 {2,S} {5,S} {13,S} +5 O u0 {4,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 F1s u0 {2,S} +10 F1s u0 {3,S} +11 F1s u0 {3,S} +12 F1s u0 {3,S} +13 F1s u0 {4,S} +14 Cl1s u0 {5,S} """, kinetics = None, ) entry( - index = 395, - label = "C_methyl", - group = + index = 1074, + label = "C_rad/H/Cs\H2\Cs|H2|Cs/O-HHHFFFFFBr", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 Cs u0 {2,S} {3,S} {6,S} {7,S} +2 Cs u0 {1,S} {4,S} {8,S} {9,S} +3 C u0 {1,S} {10,S} {11,S} {12,S} +4 *3 C u1 {2,S} {5,S} {13,S} +5 O u0 {4,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 F1s u0 {2,S} +10 F1s u0 {3,S} +11 F1s u0 {3,S} +12 F1s u0 {3,S} +13 F1s u0 {4,S} +14 Br1s u0 {5,S} """, kinetics = None, ) entry( - index = 396, - label = "C_pri_rad", - group = + index = 1075, + label = "C_rad/H/O2-F", + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 R!H u0 {1,S} +2 F1s u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 397, - label = "C_rad/H2/Cs", - group = + index = 1076, + label = "C_rad/H/NonDeS-F", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 S u0 {1,S} +4 [Cs,S,O] u0 {1,S} """, kinetics = None, ) entry( - index = 398, - label = "C_rad/H2/Cs\H3", - group = + index = 1077, + label = "C_rad/H/CsS-F", + group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 {1,S} {6,S} {7,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} -7 H u0 {2,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 399, - label = "C_rad/H2/Cs\Cs2\O", - group = + index = 1078, + label = "C_rad/H/S2-F", + group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 {1,S} {6,S} {7,S} -3 C u0 {1,S} -4 [O,S] u0 {1,S} -5 C u0 {1,S} -6 H u0 {2,S} -7 H u0 {2,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 400, - label = "C_rad/H2/Cs\H\Cs\Cs|O", - group = + index = 1079, + label = "C_rad/H/NonDeCN-F", + group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 {1,S} {6,S} {7,S} -3 C u0 {1,S} {8,S} -4 C u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} -7 H u0 {2,S} -8 [O,S] u0 {3,S} +1 *3 Cs u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cs u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 401, - label = "C_rad/H2/Cs\H\Cs|Cs\O", - group = + index = 1080, + label = "C_rad/H/NonDeON-F", + group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 {1,S} {6,S} {7,S} -3 C u0 {1,S} {8,S} -4 [O,S] u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} -7 H u0 {2,S} -8 C u0 {3,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 O u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 402, - label = "C_rad/H2/Cs\H2\Cs|Cs|O", - group = + index = 1081, + label = "C_rad/H/NonDeNN-F", + group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 {1,S} {8,S} {9,S} -3 C u0 {1,S} {6,S} {7,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 C u0 {3,S} -7 [O,S] u0 {3,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 N u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 403, - label = "C_rad/H2/Cs\H2\Cs|Cs#O", - group = + index = 1082, + label = "C_rad/H/OneDe-F", + group = """ -1 Cs u0 {2,S} {3,S} {5,S} {6,S} -2 *3 C u1 {1,S} {7,S} {8,S} -3 C u0 {1,S} {4,S} -4 C u0 {3,S} {9,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 [O,S] u0 {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} """, kinetics = None, ) entry( - index = 404, - label = "C_rad/H2/Ct", - group = + index = 1083, + label = "C_rad/H/OneDeC-F", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Ct u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 405, - label = "C_rad/H2/Cb", - group = + index = 1084, + label = "C_rad/H/CtCs-F", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cb u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 406, - label = "C_rad/H2/CO", - group = + index = 1085, + label = "C_rad/H/CbCs-F", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 CO u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 407, - label = "C_rad/H2/CS", - group = + index = 1086, + label = "C_rad/H/CO/Cs-F", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 CS u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cs u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( - index = 408, - label = "C_rad/H2/O", - group = + index = 1087, + label = "C_rad/H/CdCs-F", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 F1s u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 409, - label = "C_rad/H2/S", - group = + index = 1088, + label = "C_rad/H/CSCs-F", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 S u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 410, - label = "C_rad/H2/Cd", - group = + index = 1089, + label = "C_rad/H/OneDeO-F", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 C u0 {1,S} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 411, - label = "C_rad/H2/Cd\H_Cd\H2", - group = + index = 1090, + label = "C_rad/H/OneDeS-F", + group = """ -1 *3 C u1 {2,S} {4,S} {5,S} -2 C u0 {1,S} {3,D} {6,S} -3 C u0 {2,D} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 412, - label = "C_rad/H2/Cd\Cs_Cd\H2", - group = + index = 1091, + label = "C_rad/H/CtS-F", + group = """ -1 C u0 {2,S} {5,S} {6,S} {7,S} -2 C u0 {1,S} {3,D} {4,S} -3 C u0 {2,D} {8,S} {9,S} -4 *3 C u1 {2,S} {10,S} {11,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {3,S} -9 H u0 {3,S} -10 H u0 {4,S} -11 H u0 {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Ct u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 413, - label = "C_rad/H2/N", - group = + index = 1092, + label = "C_rad/H/CbS-F", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 N u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cb u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 414, - label = "C_sec_rad", - group = + index = 1093, + label = "C_rad/H/CdS-F", + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 F1s u0 {1,S} +4 S u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 415, - label = "C_rad/H/NonDeC", - group = + index = 1094, + label = "C_rad/H/CSS-F", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 CS u0 {1,S} {5,D} +3 F1s u0 {1,S} +4 S u0 {1,S} +5 S u0 {2,D} """, kinetics = None, ) entry( - index = 416, - label = "C_rad/H/NonDeC_5ring_fused6_1", - group = + index = 1095, + label = "C_rad/H/OneDeN-F", + group = """ -1 Cs u0 {3,S} {4,S} {6,S} -2 Cs u0 {4,S} {5,S} {7,S} -3 *3 C u1 {1,S} {5,S} {8,S} -4 Cs u0 {1,S} {2,S} -5 Cs u0 {2,S} {3,S} -6 Cs u0 {1,S} {7,S} -7 Cs u0 {2,S} {6,S} -8 H u0 {3,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cd u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 417, - label = "C_rad/H/NonDeC_5ring_fused6_2", - group = + index = 1096, + label = "C_rad/H/TwoDe-F", + group = """ -1 *3 C u1 {2,S} {3,S} {8,S} -2 Cs u0 {1,S} {4,S} {6,S} -3 Cs u0 {1,S} {5,S} {7,S} -4 Cs u0 {2,S} {5,S} -5 Cs u0 {3,S} {4,S} -6 Cs u0 {2,S} {7,S} -7 Cs u0 {3,S} {6,S} -8 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 418, - label = "C_rad/H/Cs\H3/Cs\H3", - group = + index = 1097, + label = "C_sec_rad-Cl", + group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 *3 C u1 {1,S} {2,S} {10,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} -10 H u0 {3,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 419, - label = "C_rad/H/NonDeC_5ring_alpha6ring", - group = + index = 1098, + label = "C_rad/H/NonDeC-Cl", + group = """ -1 Cs u0 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {4,S} {7,S} -3 *3 C u1 {1,S} {6,S} {10,S} -4 Cs u0 {2,S} {6,S} -5 C u0 {1,S} {8,S} -6 Cs u0 {3,S} {4,S} -7 C u0 {2,S} {9,S} -8 C u0 {5,S} {9,S} -9 C u0 {7,S} {8,S} -10 H u0 {3,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 420, - label = "C_rad/H/NonDeC_5ring_beta6ring", - group = + index = 1099, + label = "C_rad/H/NonDeO-Cl", + group = """ -1 Cs u0 {2,S} {4,S} {6,S} -2 Cs u0 {1,S} {5,S} {7,S} -3 *3 C u1 {4,S} {5,S} {10,S} -4 Cs u0 {1,S} {3,S} -5 Cs u0 {2,S} {3,S} -6 C u0 {1,S} {8,S} -7 C u0 {2,S} {9,S} -8 C u0 {6,S} {9,S} -9 C u0 {7,S} {8,S} -10 H u0 {3,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 421, - label = "C_rad/H/Cs\H2\CO/Cs", - group = + index = 1100, + label = "C_rad/H/CsO-Cl", + group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 {1,S} {6,S} {7,S} -3 [CO,CS] u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 Cs u0 {2,S} -7 H u0 {2,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 422, - label = "C_rad/H/Cs\H2\Cs/Cs\H2\O", - group = + index = 1101, + label = "C_rad/H/O2-Cl", + group = """ -1 Cs u0 {3,S} {4,S} {6,S} {7,S} -2 Cs u0 {4,S} {5,S} {11,S} {12,S} -3 C u0 {1,S} {8,S} {9,S} {10,S} -4 *3 C u1 {1,S} {2,S} {13,S} -5 [O,S] u0 {2,S} {14,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {3,S} -9 H u0 {3,S} -10 H u0 {3,S} -11 H u0 {2,S} -12 H u0 {2,S} -13 H u0 {4,S} -14 H u0 {5,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 423, - label = "C_rad/H/Cs\H\Cs\O/Cs", - group = + index = 1102, + label = "C_rad/H/NonDeS-Cl", + group = """ -1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cs u0 {1,S} {7,S} {8,S} {9,S} -3 Cs u0 {4,S} {10,S} {11,S} {12,S} -4 *3 C u1 {1,S} {3,S} {13,S} -5 [O2s,S2s] u0 {1,S} {14,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} -10 H u0 {3,S} -11 H u0 {3,S} -12 H u0 {3,S} -13 H u0 {4,S} -14 H u0 {5,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 S u0 {1,S} +4 [Cs,S,O] u0 {1,S} """, kinetics = None, ) entry( - index = 424, - label = "C_rad/H/Cs\H2\Cs|O/Cs", - group = + index = 1103, + label = "C_rad/H/CsS-Cl", + group = """ -1 Cs u0 {2,S} {4,S} {6,S} {7,S} -2 C u0 {1,S} {5,S} {8,S} {9,S} -3 Cs u0 {4,S} {10,S} {11,S} {12,S} -4 *3 C u1 {1,S} {3,S} {13,S} -5 [O,S] u0 {2,S} {14,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {2,S} -9 H u0 {2,S} -10 H u0 {3,S} -11 H u0 {3,S} -12 H u0 {3,S} -13 H u0 {4,S} -14 H u0 {5,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 425, - label = "C_rad/H/NonDeO", - group = + index = 1104, + label = "C_rad/H/S2-Cl", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 426, - label = "C_rad/H/CsO", - group = + index = 1105, + label = "C_rad/H/NonDeCN-Cl", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 O u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cs u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 427, - label = "C_rad/H/Cs\H2\Cs/O", - group = + index = 1106, + label = "C_rad/H/NonDeON-Cl", + group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 {1,S} {6,S} {7,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {1,S} -6 H u0 {2,S} -7 O u0 {2,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 O u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 428, - label = "C_rad/H/Cs\H2\Cs|H2|Cs/O", - group = + index = 1107, + label = "C_rad/H/NonDeNN-Cl", + group = """ -1 Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cs u0 {1,S} {4,S} {8,S} {9,S} -3 C u0 {1,S} {10,S} {11,S} {12,S} -4 *3 C u1 {2,S} {5,S} {13,S} -5 O u0 {4,S} {14,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {2,S} -9 H u0 {2,S} -10 H u0 {3,S} -11 H u0 {3,S} -12 H u0 {3,S} -13 H u0 {4,S} -14 H u0 {5,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 N u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 429, - label = "C_rad/H/Cs\H\Cs2/O", - group = + index = 1108, + label = "C_rad/H/OneDe-Cl", + group = """ -1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *3 C u1 {1,S} {3,S} {7,S} -3 O u0 {2,S} {8,S} -4 C u0 {1,S} -5 C u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {3,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} """, kinetics = None, ) entry( - index = 430, - label = "C_rad/H/O2", - group = + index = 1109, + label = "C_rad/H/OneDeC-Cl", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 O u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 431, - label = "C_rad/H/NonDeS", - group = + index = 1110, + label = "C_rad/H/CtCs-Cl", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 [Cs,S,O] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 432, - label = "C_rad/H/CsS", - group = + index = 1111, + label = "C_rad/H/CbCs-Cl", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 433, - label = "C_rad/H/S2", - group = + index = 1112, + label = "C_rad/H/CO/Cs-Cl", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 S u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cs u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( - index = 434, - label = "C_rad/H/NonDeCN", - group = + index = 1113, + label = "C_rad/H/CdCs-Cl", + group = """ -1 *3 Cs u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 N u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 435, - label = "C_rad/H/NonDeON", - group = + index = 1114, + label = "C_rad/H/CSCs-Cl", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 N u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 436, - label = "C_rad/H/NonDeNN", - group = + index = 1115, + label = "C_rad/H/OneDeO-Cl", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 N u0 {1,S} -4 N u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 437, - label = "C_rad/H/OneDe", - group = + index = 1116, + label = "C_rad/H/OneDeS-Cl", + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 Cl1s u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S,N] u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 438, - label = "C_rad/H/OneDeC", - group = + index = 1117, + label = "C_rad/H/CtS-Cl", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Ct u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 439, - label = "C_rad/H/CtCs", - group = + index = 1118, + label = "C_rad/H/CbS-Cl", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cb u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 440, - label = "C_rad/H/CbCs", - group = + index = 1119, + label = "C_rad/H/CdS-Cl", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cl1s u0 {1,S} +4 S u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 441, - label = "C_rad/H/CO/Cs", - group = + index = 1120, + label = "C_rad/H/CSS-Cl", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 CO u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 CS u0 {1,S} {5,D} +3 Cl1s u0 {1,S} +4 S u0 {1,S} +5 S u0 {2,D} """, kinetics = None, ) entry( - index = 442, - label = "C_rad/H/CO\H/Cs\H3", - group = + index = 1121, + label = "C_rad/H/OneDeN-Cl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cd u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1122, + label = "C_rad/H/TwoDe-Cl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1123, + label = "C_sec_rad-Br", + group = """ -1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *3 C u1 {1,S} {3,S} {7,S} -3 CO u0 {2,S} {8,D} {9,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 O u0 {3,D} -9 H u0 {3,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 443, - label = "C_rad/H/CdCs", - group = + index = 1124, + label = "C_rad/H/NonDeC-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 H u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 444, - label = "C_rad/H/CSCs", - group = + index = 1125, + label = "C_rad/H/NonDeO-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 445, - label = "C_rad/H/OneDeO", - group = + index = 1126, + label = "C_rad/H/CsO-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 446, - label = "C_rad/H/OneDeS", - group = + index = 1127, + label = "C_rad/H/O2-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 S u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 447, - label = "C_rad/H/CtS", - group = + index = 1128, + label = "C_rad/H/NonDeS-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Ct u0 {1,S} -4 S u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 S u0 {1,S} +4 [Cs,S,O] u0 {1,S} """, kinetics = None, ) entry( - index = 448, - label = "C_rad/H/CbS", - group = + index = 1129, + label = "C_rad/H/CsS-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cb u0 {1,S} -4 S u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 449, - label = "C_rad/H/CdS", - group = + index = 1130, + label = "C_rad/H/S2-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 H u0 {1,S} -4 S u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 450, - label = "C_rad/H/CSS", - group = + index = 1131, + label = "C_rad/H/NonDeCN-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 CS u0 {1,S} {5,D} -3 H u0 {1,S} -4 S u0 {1,S} -5 S u0 {2,D} +1 *3 Cs u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Cs u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 451, - label = "C_rad/H/OneDeN", - group = + index = 1132, + label = "C_rad/H/NonDeON-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cd u0 {1,S} -4 N u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 O u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 452, - label = "C_rad/H/TwoDe", - group = + index = 1133, + label = "C_rad/H/NonDeNN-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 N u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 453, - label = "C_rad/H/CtCt", - group = + index = 1134, + label = "C_rad/H/OneDe-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} """, kinetics = None, ) entry( - index = 454, - label = "C_rad/H/CtCb", - group = + index = 1135, + label = "C_rad/H/OneDeC-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Ct u0 {1,S} -4 Cb u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 455, - label = "C_rad/H/CtCO", - group = + index = 1136, + label = "C_rad/H/CtCs-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Ct u0 {1,S} -4 CO u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 456, - label = "C_rad/H/CbCb", - group = + index = 1137, + label = "C_rad/H/CbCs-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cb u0 {1,S} -4 Cb u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 457, - label = "C_rad/H/CbCO", - group = + index = 1138, + label = "C_rad/H/CO/Cs-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cb u0 {1,S} -4 CO u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Cs u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( - index = 458, - label = "C_rad/H/COCO", - group = + index = 1139, + label = "C_rad/H/CdCs-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 CO u0 {1,S} -4 CO u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 459, - label = "C_rad/H/CdCt", - group = + index = 1140, + label = "C_rad/H/CSCs-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 H u0 {1,S} -4 Ct u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 460, - label = "C_rad/H/CtCS", - group = + index = 1141, + label = "C_rad/H/OneDeO-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Ct u0 {1,S} -4 CS u0 {1,S} {5,D} -5 S u0 {4,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 461, - label = "C_rad/H/CdCb", - group = + index = 1142, + label = "C_rad/H/OneDeS-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 H u0 {1,S} -4 Cb u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 462, - label = "C_rad/H/CbCS", - group = + index = 1143, + label = "C_rad/H/CtS-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cb u0 {1,S} -4 CS u0 {1,S} {5,D} -5 S u0 {4,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Ct u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 463, - label = "C_rad/H/CdCO", - group = + index = 1144, + label = "C_rad/H/CbS-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 H u0 {1,S} -4 CO u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Cb u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 464, - label = "C_rad/H/COCS", - group = + index = 1145, + label = "C_rad/H/CdS-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 CO u0 {1,S} -4 CS u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Br1s u0 {1,S} +4 S u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 465, - label = "C_rad/H/CdCd", - group = + index = 1146, + label = "C_rad/H/CSS-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 CS u0 {1,S} {5,D} +3 Br1s u0 {1,S} +4 S u0 {1,S} +5 S u0 {2,D} """, kinetics = None, ) entry( - index = 466, - label = "C_rad/H/CdCS", - group = + index = 1147, + label = "C_rad/H/OneDeN-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 CS u0 {1,S} {6,D} -5 C u0 {3,D} -6 S u0 {4,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Cd u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 467, - label = "C_rad/H/CSCS", - group = + index = 1148, + label = "C_rad/H/TwoDe-Br", + group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 CS u0 {1,S} {5,D} -4 CS u0 {1,S} {6,D} -5 S u0 {3,D} -6 S u0 {4,D} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 468, + index = 1149, label = "C_ter_rad", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} +2 R!H!Val7 u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 469, + index = 1150, label = "C_rad/NonDe", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cs,O,S] u0 {1,S} @@ -6352,9 +16027,9 @@ ) entry( - index = 470, + index = 1151, label = "C_rad/Cs3", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -6365,9 +16040,9 @@ ) entry( - index = 471, + index = 1152, label = "C_rad/Cs2/Cs\O", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} {5,S} @@ -6379,9 +16054,9 @@ ) entry( - index = 472, + index = 1153, label = "C_rad/Cs3_5ring_fused6", - group = + group = """ 1 *3 C u1 {3,S} {4,S} {5,S} 2 Cs u0 {3,S} {6,S} {7,S} @@ -6395,9 +16070,9 @@ ) entry( - index = 473, + index = 1154, label = "C_rad/Cs3_5ring_adj5", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} {5,S} {6,S} @@ -6412,9 +16087,9 @@ ) entry( - index = 474, + index = 1155, label = "C_rad/NDMustO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} @@ -6425,9 +16100,9 @@ ) entry( - index = 475, + index = 1156, label = "C_rad/Cs2O", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} @@ -6438,9 +16113,9 @@ ) entry( - index = 476, + index = 1157, label = "C_rad/OOH/Cs/Cs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} {5,S} @@ -6452,9 +16127,32 @@ ) entry( - index = 477, + index = 1158, + label = "C_rad/O/Cs/Cs\Cs-H_or_Val7-9", + group = +""" +1 Cs u0 {2,S} {4,S} {6,S} {7,S} +2 C u0 {1,S} {8,S} {9,S} {10,S} +3 Cs u0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 {1,S} {3,S} {5,S} +5 O u0 {4,S} {14,S} +6 [H,Val7] u0 {1,S} +7 [H,Val7] u0 {1,S} +8 [H,Val7] u0 {2,S} +9 [H,Val7] u0 {2,S} +10 [H,Val7] u0 {2,S} +11 [H,Val7] u0 {3,S} +12 [H,Val7] u0 {3,S} +13 [H,Val7] u0 {3,S} +14 [H,Val7] u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 1159, label = "C_rad/O/Cs/Cs\Cs", - group = + group = """ 1 Cs u0 {2,S} {4,S} {6,S} {7,S} 2 C u0 {1,S} {8,S} {9,S} {10,S} @@ -6475,9 +16173,9 @@ ) entry( - index = 478, + index = 1160, label = "C_rad/CsO2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} @@ -6488,9 +16186,9 @@ ) entry( - index = 479, + index = 1161, label = "C_rad/O3", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} @@ -6501,9 +16199,9 @@ ) entry( - index = 480, + index = 1162, label = "C_rad/NDMustS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 S u0 {1,S} @@ -6514,9 +16212,9 @@ ) entry( - index = 481, + index = 1163, label = "C_rad/Cs2S", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 S u0 {1,S} @@ -6527,9 +16225,9 @@ ) entry( - index = 482, + index = 1164, label = "C_rad/CsS2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 S u0 {1,S} @@ -6540,9 +16238,9 @@ ) entry( - index = 483, + index = 1165, label = "C_rad/S3", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 S u0 {1,S} @@ -6553,9 +16251,9 @@ ) entry( - index = 484, + index = 1166, label = "C_rad/OneDe", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6566,9 +16264,9 @@ ) entry( - index = 485, + index = 1167, label = "C_rad/Cs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6579,9 +16277,9 @@ ) entry( - index = 486, + index = 1168, label = "C_rad/CtCs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6592,9 +16290,9 @@ ) entry( - index = 487, + index = 1169, label = "C_rad/CbCs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -6605,9 +16303,9 @@ ) entry( - index = 488, + index = 1170, label = "C_rad/COCs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -6618,9 +16316,9 @@ ) entry( - index = 489, + index = 1171, label = "C_rad/CdCs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6632,9 +16330,9 @@ ) entry( - index = 490, + index = 1172, label = "C_rad/CSCs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -6645,9 +16343,9 @@ ) entry( - index = 491, + index = 1173, label = "C_rad/CsO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6658,9 +16356,9 @@ ) entry( - index = 492, + index = 1174, label = "C_rad/CsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6671,9 +16369,9 @@ ) entry( - index = 493, + index = 1175, label = "C_rad/CtCsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6684,9 +16382,9 @@ ) entry( - index = 494, + index = 1176, label = "C_rad/CbCsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -6697,9 +16395,9 @@ ) entry( - index = 495, + index = 1177, label = "C_rad/CdCsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6711,9 +16409,9 @@ ) entry( - index = 496, + index = 1178, label = "C_rad/CSCsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -6724,9 +16422,9 @@ ) entry( - index = 497, + index = 1179, label = "C_rad/O2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6737,9 +16435,9 @@ ) entry( - index = 498, + index = 1180, label = "C_rad/OS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6750,9 +16448,9 @@ ) entry( - index = 499, + index = 1181, label = "C_rad/S2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6763,9 +16461,9 @@ ) entry( - index = 500, + index = 1182, label = "C_rad/TwoDe", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6776,9 +16474,9 @@ ) entry( - index = 501, + index = 1183, label = "C_rad/Cs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6789,9 +16487,9 @@ ) entry( - index = 502, + index = 1184, label = "C_rad/CtCtCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6802,9 +16500,9 @@ ) entry( - index = 503, + index = 1185, label = "C_rad/CtCbCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6815,9 +16513,9 @@ ) entry( - index = 504, + index = 1186, label = "C_rad/CtCOCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6828,9 +16526,9 @@ ) entry( - index = 505, + index = 1187, label = "C_rad/CbCbCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -6841,9 +16539,9 @@ ) entry( - index = 506, + index = 1188, label = "C_rad/CbCOCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -6854,9 +16552,9 @@ ) entry( - index = 507, + index = 1189, label = "C_rad/COCOCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -6867,9 +16565,9 @@ ) entry( - index = 508, + index = 1190, label = "C_rad/CdCtCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6881,9 +16579,9 @@ ) entry( - index = 509, + index = 1191, label = "C_rad/CtCSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6894,9 +16592,9 @@ ) entry( - index = 510, + index = 1192, label = "C_rad/CdCbCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6908,9 +16606,9 @@ ) entry( - index = 511, + index = 1193, label = "C_rad/CbCSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -6921,9 +16619,9 @@ ) entry( - index = 512, + index = 1194, label = "C_rad/CdCOCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6935,9 +16633,9 @@ ) entry( - index = 513, + index = 1195, label = "C_rad/COCSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -6948,9 +16646,9 @@ ) entry( - index = 514, + index = 1196, label = "C_rad/CdCdCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6963,9 +16661,9 @@ ) entry( - index = 515, + index = 1197, label = "C_rad/CdCSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6977,9 +16675,9 @@ ) entry( - index = 516, + index = 1198, label = "C_rad/CSCSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -6990,9 +16688,9 @@ ) entry( - index = 517, + index = 1199, label = "C_rad/TDMustO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -7003,9 +16701,9 @@ ) entry( - index = 518, + index = 1200, label = "C_rad/TDMustS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -7016,9 +16714,9 @@ ) entry( - index = 519, + index = 1201, label = "C_rad/ThreeDe", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -7029,9 +16727,9 @@ ) entry( - index = 520, + index = 1202, label = "N3_rad", - group = + group = """ 1 *3 [N3s,N3d] u1 """, @@ -7039,9 +16737,9 @@ ) entry( - index = 521, + index = 1203, label = "N3s_rad", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 R u[0,1] {1,S} @@ -7051,9 +16749,21 @@ ) entry( - index = 522, + index = 1204, + label = "N/H_or_Val7/2_rad", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1205, label = "NH2_rad", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 H u0 {1,S} @@ -7063,44 +16773,200 @@ ) entry( - index = 523, + index = 1206, + label = "NH2_rad-HF", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1207, + label = "NH2_rad-HCl", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1208, + label = "NH2_rad-HBr", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1209, + label = "NH2_rad-FF", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1210, + label = "NH2_rad-FCl", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1211, + label = "NH2_rad-FBr", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1212, + label = "NH2_rad-ClCl", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1213, + label = "NH2_rad-ClBr", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1214, + label = "NH2_rad-BrBr", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1215, + label = "N3s_rad_pri-H_or_Val7-1", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 [H,Val7] u0 {1,S} +3 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1216, label = "N3s_rad_pri", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 H u0 {1,S} -3 R!H u0 {1,S} +3 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 524, + index = 1217, + label = "N3s_rad_pri-F", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 F1s u0 {1,S} +3 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1218, + label = "N3s_rad_pri-Cl", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1219, + label = "N3s_rad_pri-Br", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 Br1s u0 {1,S} +3 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1220, label = "N3s_rad_sec", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} +2 R!H!Val7 u0 {1,S} +3 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 525, + index = 1221, label = "N3d_rad", - group = + group = """ 1 *3 N3d u1 {2,D} -2 R!H u0 {1,D} +2 R!H!Val7 u0 {1,D} """, kinetics = None, ) entry( - index = 526, + index = 1222, label = "N3d_rad/OneDe", - group = + group = """ 1 *3 N3d u1 {2,D} 2 [Cd,Cdd] u0 {1,D} @@ -7109,9 +16975,9 @@ ) entry( - index = 527, + index = 1223, label = "N3d_rad/OneDeC", - group = + group = """ 1 *3 N3d u1 {2,D} 2 Cdd u0 {1,D} @@ -7120,9 +16986,9 @@ ) entry( - index = 528, + index = 1224, label = "N3d_rad/OneDeCdd_O", - group = + group = """ 1 Cdd u0 {2,D} {3,D} 2 *3 N3d u1 {1,D} @@ -7132,9 +16998,9 @@ ) entry( - index = 529, + index = 1225, label = "N5_rad", - group = + group = """ 1 *3 [N5sc,N5dc,N5tc] u1 """, @@ -7142,9 +17008,9 @@ ) entry( - index = 530, + index = 1226, label = "N5dc_rad", - group = + group = """ 1 *3 N5dc u1 """, @@ -7152,9 +17018,29 @@ ) entry( - index = 531, + index = 1227, + label = "Val7_rad", + group = +""" +1 *3 Val7 u1 +""", + kinetics = None, +) + +entry( + index = 1228, + label = "F_rad", + group = +""" +1 *3 F1s u1 +""", + kinetics = None, +) + +entry( + index = 1229, label = "Cl_rad", - group = + group = """ 1 *3 Cl1s u1 """, @@ -7162,7 +17048,17 @@ ) entry( - index = 532, + index = 1230, + label = "Br_rad", + group = +""" +1 *3 Br1s u1 +""", + kinetics = None, +) + +entry( + index = 1231, label = "I_rad", group = """ @@ -7172,7 +17068,7 @@ ) entry( - index = 533, + index = 1232, label = "HI", group = """ @@ -7186,21 +17082,47 @@ """ L1: X_H_or_Xrad_H_Xbirad_H_Xtrirad_H L2: Xtrirad_H - L3: C_quartet_H L3: C_doublet_H + L3: C_quartet_H L2: Xbirad_H - L3: CH2_triplet_H - L3: CH2_singlet_H + L3: C/H_or_Val7/2_triplet_/H_or_Val7/ + L4: CH2_triplet_H + L4: CHF_triplet + L4: CHCl_triplet + L4: CHBr_triplet + L3: C/H_or_Val7/2_singlet_/H_or_Val7/ + L4: CH2_singlet + L4: CHF_singlet + L4: CHCl_singlet + L4: CHBr_singlet L3: NH_triplet_H L3: NH_singlet_H L2: Xrad_H L3: C_rad_H - L4: CH3_rad_H - L4: Cs/H2/OneDeN + L4: C/H_or_Val7/3_rad_/H_or_Val7/ + L5: CH3_rad + L5: CH2F + L5: CH2Cl + L5: CH2Br + L5: CHF2 + L5: CHFCl + L5: CHFBr + L5: CHCl2 + L5: CHClBr + L5: CHBr2 + L4: Cs/H_or_Val7/2/OneDeN + L5: Cs/H2/OneDeN + L5: Cs/H2/OneDeN-F + L5: Cs/H2/OneDeN-Cl + L5: Cs/H2/OneDeN-Br L3: OH_rad_H L3: Srad_H L3: N3s_rad_H - L4: NH2_rad_H + L4: N/H_or_Val7/2_rad_/H_or_Val7/ + L5: NH2_rad_H + L5: NH2_rad_H-F + L5: NH2_rad_H-Cl + L5: NH2_rad_H-Br L4: N3s_rad_H_pri L5: N3s_rad_H/H/NonDeN L3: N5sc_radH @@ -7210,13 +17132,26 @@ L4: Ct/H/NonDeC L4: Ct/H/NonDeN L3: O_H - L4: O_pri + L4: O_pri-H_or_Val7-1 + L5: O_pri + L5: O_pri-F + L5: O_pri-Cl + L5: O_pri-Br L4: O_sec L5: O/H/NonDeC L5: O/H/NonDeO - L6: H2O2 - L6: ROOH_pri - L6: ROOH_sec + L6: /H_or_Val7/2O2 + L7: H2O2 + L7: H2O2-F + L7: H2O2-Cl + L7: H2O2-Br + L6: ROO/H_or_Val7/_pri + L7: ROOH_pri + L6: ROO/H_or_Val7/_sec + L7: ROOH_sec + L7: ROOH_sec-F + L7: ROOH_sec-Cl + L7: ROOH_sec-Br L6: ROOH_ter L5: O/H/NonDeN L5: O/H/OneDe @@ -7226,7 +17161,11 @@ L4: Orad_O_H L4: Srad_O_H L3: S_H - L4: S_pri + L4: S_pri-H_or_Val7-1 + L5: S_pri + L5: S_pri-F + L5: S_pri-Cl + L5: S_pri-Br L4: S/H/single L5: S/H/NonDeC L5: S/H/NonDeS @@ -7270,9 +17209,19 @@ L6: S/H/triple_val6N L6: S/H/triple_val6S L3: Cd_H - L4: Cd_pri - L5: Cd/H2/NonDeC - L5: Cd/H2/NonDeN + L4: Cd_pri-H_or_Val7-1 + L5: Cd_pri + L6: Cd/H2/NonDeC + L6: Cd/H2/NonDeN + L5: Cd_pri-F + L6: Cd/H2/NonDeC-F + L6: Cd/H2/NonDeN-F + L5: Cd_pri-Cl + L6: Cd/H2/NonDeC-Cl + L6: Cd/H2/NonDeN-Cl + L5: Cd_pri-Br + L6: Cd/H2/NonDeC-Br + L6: Cd/H2/NonDeN-Br L4: Cd_sec L5: Cd/H/NonDeC L5: Cd/H/NonDeO @@ -7286,17 +17235,29 @@ L6: Cd/H/CS L6: Cd/H/DeN L4: Cd_allenic - L5: Cd_Cdd/H2 + L5: Cd_Cdd/H_or_Val7/2 + L6: Cd_Cdd/H2 + L6: Cd_Cdd/H2-F + L6: Cd_Cdd/H2-Cl + L6: Cd_Cdd/H2-Br L3: Cb_H L3: CO_H - L4: CO_pri + L4: CO_pri-H_or_Val7-1 + L5: CO_pri + L5: CO_pri-F + L5: CO_pri-Cl + L5: CO_pri-Br L4: CO_sec L5: CO/H/NonDe L6: CO/H/Cs L7: CO/H/Cs\Cs|Cs L5: CO/H/OneDe L3: CS_H - L4: CS_pri + L4: CS_pri-H_or_Val7-1 + L5: CS_pri + L5: CS_pri-F + L5: CS_pri-Cl + L5: CS_pri-Br L4: CS_sec L5: CS/H/NonDeC L5: CS/H/NonDeO @@ -7308,87 +17269,358 @@ L6: CS/H/Cd L6: CS/H/CS L3: Cs_H - L4: C_methane - L4: C_pri - L5: C/H3/Cs - L6: C/H3/Cs\H3 - L6: C/H3/Cs\OneNonDe - L7: C/H3/Cs\H2\Cs - L8: C/H3/Cs\H2\Cs|O - L7: C/H3/Cs\H2\O - L6: C/H3/Cs\TwoNonDe - L7: C/H3/Cs\H\Cs\O - L7: C/H3/Cs\H\Cs\Cs|O - L6: C/H3/Cs\TwoDe - L7: 1_methyl_CPD - L5: C/H3/O - L5: C/H3/S - L5: C/H3/OneDe - L6: C/H3/Ct - L6: C/H3/Cb - L6: C/H3/CO - L6: C/H3/CS - L6: C/H3/Cd - L7: 2_methyl_CPD - L7: 3_methyl_CPD - L7: C/H3/Cd\H_Cd\H2 - L7: C/H3/Cd\H_Cd\H\Cs - L7: C/H3/Cd\Cs_Cd\H2 - L5: Cs/H3/NonDeN - L5: Cs/H3/OneDeN - L4: C_sec - L5: C/H2/NonDeC - L6: C/H2/Cs/Cs\O - L6: C/H2/Cs/Cs\Cs|O - L6: C/H2/NonDeC_5ring - L7: C/H2/NonDeC_5ring_fused6_1 - L7: C/H2/NonDeC_5ring_fused6_2 - L7: C/H2/NonDeC_5ring_alpha6ring - L7: C/H2/NonDeC_5ring_beta6ring - L6: C/H2/Cs\H3/Cs\H3 - L5: C/H2/NonDeO - L6: C/H2/CsO - L7: C/H2/Cs\Cs2/O - L6: C/H2/O2 - L5: C/H2/NonDeS - L6: C/H2/CsS - L5: C/H2/NonDeN - L5: C/H2/OneDe - L6: C/H2/OneDeC - L7: C/H2/CtCs - L7: C/H2/CbCs - L7: C/H2/COCs - L8: C/H2/CO\H/Cs\H3 - L7: C/H2/CdCs - L8: C/H2/Cd\H_Cd\H2/Cs\H3 - L7: C/H2/CSCs - L6: C/H2/OneDeO - L6: C/H2/OneDeS - L7: C/H2/CbS - L7: C/H2/CtS - L7: C/H2/CdS - L7: C/H2/CSS - L5: C/H2/TwoDe - L6: C/H2/CtCt - L6: C/H2/CtCb - L6: C/H2/CtCO - L6: C/H2/CbCb - L6: C/H2/CbCO - L6: C/H2/COCO - L6: C/H2/CdCt - L6: C/H2/CtCS - L6: C/H2/CdCb - L6: C/H2/CbCS - L6: C/H2/CdCO - L6: C/H2/COCS - L6: C/H2/CdCd - L6: C/H2/CdCS - L6: C/H2/CSCS + L4: C_methane-H_or_Val7-3 + L5: C_methane + L5: CH3F + L5: CH3Cl + L5: CH3Br + L5: CH2F2 + L5: CH2FCl + L5: CH2FBr + L5: CH2Cl2 + L5: CH2ClBr + L5: CH2Br2 + L5: CHF3 + L5: CHF2Cl + L5: CHF2Br + L5: CHFCl2 + L5: CHFClBr + L5: CHFBr2 + L5: CHCl3 + L5: CHCl2Br + L5: CHClBr2 + L5: CHBr3 + L4: C_pri-H_or_Val7-2 + L5: C_pri + L6: C/H3/Cs + L7: C/H3/Cs\H3 + L7: C/H3/Cs\OneNonDe + L8: C/H3/Cs\H2\Cs + L9: C/H3/Cs\H2\Cs|O + L8: C/H3/Cs\H2\O + L7: C/H3/Cs\TwoNonDe + L8: C/H3/Cs\H\Cs\O + L8: C/H3/Cs\H\Cs\Cs|O + L7: C/H3/Cs\TwoDe + L8: 1_methyl_CPD + L6: C/H3/O + L6: C/H3/S + L6: C/H3/OneDe + L7: C/H3/Ct + L7: C/H3/Cb + L7: C/H3/CO + L7: C/H3/CS + L7: C/H3/Cd + L8: 2_methyl_CPD + L8: 3_methyl_CPD + L8: C/H3/Cd\H_Cd\H2 + L8: C/H3/Cd\H_Cd\H\Cs + L8: C/H3/Cd\Cs_Cd\H2 + L6: Cs/H3/NonDeN + L6: Cs/H3/OneDeN + L5: C_pri-HF + L6: C/H3/O-HF + L6: C/H3/S-HF + L6: C/H3/OneDe-HF + L7: C/H3/Ct-HF + L7: C/H3/Cb-HF + L7: C/H3/CO-HF + L7: C/H3/CS-HF + L7: C/H3/Cd-HF + L6: Cs/H3/NonDeN-HF + L6: Cs/H3/OneDeN-HF + L5: C_pri-HCl + L6: C/H3/Cs-HCl + L6: C/H3/O-HCl + L6: C/H3/S-HCl + L6: C/H3/OneDe-HCl + L7: C/H3/Ct-HCl + L7: C/H3/Cb-HCl + L7: C/H3/CO-HCl + L7: C/H3/CS-HCl + L7: C/H3/Cd-HCl + L6: Cs/H3/NonDeN-HCl + L6: Cs/H3/OneDeN-HCl + L5: C_pri-HBr + L6: C/H3/Cs-HBr + L7: C/H3/Cs\H3-HBrBrBrBr + L7: C/H3/Cs\OneNonDe-HBrBrBr + L8: C/H3/Cs\H2\Cs-HBrBrBr + L8: C/H3/Cs\H2\O-HBrBrBr + L7: C/H3/Cs\TwoNonDe-HBrBr + L8: C/H3/Cs\H\Cs\O-HBrBr + L8: C/H3/Cs\H\Cs\Cs|O-HBrBr + L7: C/H3/Cs\TwoDe-HBrBr + L8: 1_methyl_CPD-HBrBr + L7: C/H3/Cs\H2\Cs|O-HHHBr + L6: C/H3/O-HBr + L6: C/H3/S-HBr + L6: C/H3/OneDe-HBr + L7: C/H3/Ct-HBr + L7: C/H3/Cb-HBr + L7: C/H3/CO-HBr + L7: C/H3/CS-HBr + L7: C/H3/Cd-HBr + L8: 2_methyl_CPD-HBr + L8: 3_methyl_CPD-HBr + L8: C/H3/Cd\H_Cd\H2-HBrBrBrBr + L8: C/H3/Cd\H_Cd\H\Cs-HBrBrBr + L8: C/H3/Cd\Cs_Cd\H2-HBrBrBr + L6: Cs/H3/NonDeN-HBr + L6: Cs/H3/OneDeN-HBr + L5: C_pri-FF + L6: C/H3/O-FF + L6: C/H3/S-FF + L6: C/H3/OneDe-FF + L7: C/H3/Ct-FF + L7: C/H3/Cb-FF + L7: C/H3/CO-FF + L7: C/H3/CS-FF + L7: C/H3/Cd-FF + L6: Cs/H3/NonDeN-FF + L6: Cs/H3/OneDeN-FF + L6: C/H3/Cs\H2\Cs|O-FFFF + L5: C_pri-FCl + L6: C/H3/Cs-FCl + L6: C/H3/O-FCl + L6: C/H3/S-FCl + L6: C/H3/OneDe-FCl + L7: C/H3/Ct-FCl + L7: C/H3/Cb-FCl + L7: C/H3/CO-FCl + L7: C/H3/CS-FCl + L7: C/H3/Cd-FCl + L6: Cs/H3/NonDeN-FCl + L6: Cs/H3/OneDeN-FCl + L5: C_pri-FBr + L6: C/H3/Cs-FBr + L7: C/H3/Cs\H2\Cs-FBrBrBr + L7: C/H3/Cs\H2\O-FBrBrBr + L7: C/H3/Cs\H\Cs\O-FBrBr + L7: C/H3/Cs\H\Cs\Cs|O-FBrBr + L7: 1_methyl_CPD-FBrBr + L6: C/H3/O-FBr + L6: C/H3/S-FBr + L6: C/H3/OneDe-FBr + L7: C/H3/Ct-FBr + L7: C/H3/Cb-FBr + L7: C/H3/CO-FBr + L7: C/H3/CS-FBr + L7: C/H3/Cd-FBr + L8: 2_methyl_CPD-FBr + L8: 3_methyl_CPD-FBr + L8: C/H3/Cd\H_Cd\H2-FBrBrBrBr + L8: C/H3/Cd\H_Cd\H\Cs-FBrBrBr + L8: C/H3/Cd\Cs_Cd\H2-FBrBrBr + L6: Cs/H3/NonDeN-FBr + L6: Cs/H3/OneDeN-FBr + L5: C_pri-ClCl + L6: C/H3/Cs-ClCl + L7: C/H3/Cs\H2\Cs|O-ClClClCl + L6: C/H3/O-ClCl + L6: C/H3/S-ClCl + L6: C/H3/OneDe-ClCl + L7: C/H3/Ct-ClCl + L7: C/H3/Cb-ClCl + L7: C/H3/CO-ClCl + L7: C/H3/CS-ClCl + L7: C/H3/Cd-ClCl + L6: Cs/H3/NonDeN-ClCl + L6: Cs/H3/OneDeN-ClCl + L5: C_pri-ClBr + L6: C/H3/Cs-ClBr + L7: C/H3/Cs\H2\Cs-ClBrBrBr + L7: C/H3/Cs\H2\O-ClBrBrBr + L7: 1_methyl_CPD-ClBrBr + L7: C/H3/Cs\H\Cs\O-ClBrBr + L7: C/H3/Cs\H\Cs\Cs|O-ClBrBr + L6: C/H3/O-ClBr + L6: C/H3/S-ClBr + L6: C/H3/OneDe-ClBr + L7: C/H3/Ct-ClBr + L7: C/H3/Cb-ClBr + L7: C/H3/CO-ClBr + L7: C/H3/CS-ClBr + L7: C/H3/Cd-ClBr + L8: 2_methyl_CPD-ClBr + L8: 3_methyl_CPD-ClBr + L8: C/H3/Cd\H_Cd\H2-ClBrBrBrBr + L8: C/H3/Cd\H_Cd\H\Cs-ClBrBrBr + L8: C/H3/Cd\Cs_Cd\H2-ClBrBrBr + L6: Cs/H3/NonDeN-ClBr + L6: Cs/H3/OneDeN-ClBr + L5: C_pri-BrBr + L6: C/H3/Cs-BrBr + L7: C/H3/Cs\H2\Cs-BrBrBrBr + L8: C/H3/Cs\H2\Cs|O-BrBrBrBr + L7: C/H3/Cs\H2\O-BrBrBrBr + L7: 1_methyl_CPD-BrBrBr + L7: C/H3/Cs\H\Cs\O-BrBrBr + L7: C/H3/Cs\H\Cs\Cs|O-BrBrBr + L6: C/H3/O-BrBr + L6: C/H3/S-BrBr + L6: C/H3/OneDe-BrBr + L7: C/H3/Ct-BrBr + L7: C/H3/Cb-BrBr + L7: C/H3/CO-BrBr + L7: C/H3/CS-BrBr + L7: C/H3/Cd-BrBr + L8: 2_methyl_CPD-BrBr + L8: 3_methyl_CPD-BrBr + L8: C/H3/Cd\H_Cd\H2-BrBrBrBrBr + L8: C/H3/Cd\H_Cd\H\Cs-BrBrBrBr + L8: C/H3/Cd\Cs_Cd\H2-BrBrBrBr + L6: Cs/H3/NonDeN-BrBr + L6: Cs/H3/OneDeN-BrBr + L4: C_sec-H_or_Val7-1 + L5: C_sec + L6: C/H2/NonDeC + L7: C/H2/Cs/Cs\O + L7: C/H2/Cs/Cs\Cs|O + L7: C/H2/NonDeC_5ring + L8: C/H2/NonDeC_5ring_fused6_1 + L8: C/H2/NonDeC_5ring_fused6_2 + L8: C/H2/NonDeC_5ring_alpha6ring + L8: C/H2/NonDeC_5ring_beta6ring + L7: C/H2/Cs\H3/Cs\H3 + L6: C/H2/NonDeO + L7: C/H2/CsO + L8: C/H2/Cs\Cs2/O + L7: C/H2/O2 + L6: C/H2/NonDeS + L7: C/H2/CsS + L6: C/H2/NonDeN + L6: C/H2/OneDe + L7: C/H2/OneDeC + L8: C/H2/CtCs + L8: C/H2/CbCs + L8: C/H2/COCs + L9: C/H2/CO\H/Cs\H3 + L8: C/H2/CdCs + L9: C/H2/Cd\H_Cd\H2/Cs\H3 + L8: C/H2/CSCs + L7: C/H2/OneDeO + L7: C/H2/OneDeS + L8: C/H2/CbS + L8: C/H2/CtS + L8: C/H2/CdS + L8: C/H2/CSS + L6: C/H2/TwoDe + L7: C/H2/CtCt + L7: C/H2/CtCb + L7: C/H2/CtCO + L7: C/H2/CbCb + L7: C/H2/CbCO + L7: C/H2/COCO + L7: C/H2/CdCt + L7: C/H2/CtCS + L7: C/H2/CdCb + L7: C/H2/CbCS + L7: C/H2/CdCO + L7: C/H2/COCS + L7: C/H2/CdCd + L7: C/H2/CdCS + L7: C/H2/CSCS + L5: C_sec-F + L6: C/H2/NonDeC-F + L7: C/H2/NonDeC_5ring_fused6_1-F + L7: C/H2/NonDeC_5ring_fused6_2-F + L7: C/H2/NonDeC_5ring_alpha6ring-F + L7: C/H2/NonDeC_5ring_beta6ring-F + L6: C/H2/NonDeO-F + L7: C/H2/CsO-F + L7: C/H2/O2-F + L6: C/H2/NonDeS-F + L7: C/H2/CsS-F + L6: C/H2/NonDeN-F + L6: C/H2/OneDe-F + L7: C/H2/OneDeC-F + L8: C/H2/CtCs-F + L8: C/H2/CbCs-F + L8: C/H2/COCs-F + L8: C/H2/CdCs-F + L8: C/H2/CSCs-F + L7: C/H2/OneDeO-F + L7: C/H2/OneDeS-F + L8: C/H2/CbS-F + L8: C/H2/CtS-F + L8: C/H2/CdS-F + L8: C/H2/CSS-F + L6: C/H2/TwoDe-F + L5: C_sec-Cl + L6: C/H2/NonDeC-Cl + L7: C/H2/NonDeC_5ring_fused6_1-Cl + L7: C/H2/NonDeC_5ring_fused6_2-Cl + L7: C/H2/NonDeC_5ring_alpha6ring-Cl + L7: C/H2/NonDeC_5ring_beta6ring-Cl + L6: C/H2/NonDeO-Cl + L7: C/H2/CsO-Cl + L7: C/H2/O2-Cl + L6: C/H2/NonDeS-Cl + L7: C/H2/CsS-Cl + L6: C/H2/NonDeN-Cl + L6: C/H2/OneDe-Cl + L7: C/H2/OneDeC-Cl + L8: C/H2/CtCs-Cl + L8: C/H2/CbCs-Cl + L8: C/H2/COCs-Cl + L9: C/H2/CO\H/Cs\H3-ClClClClCl + L9: C/H2/CO\H/Cs\H3-ClClClClBr + L9: C/H2/CO\H/Cs\H3-ClClClBrBr + L9: C/H2/CO\H/Cs\H3-ClClBrBrBr + L9: C/H2/CO\H/Cs\H3-ClBrBrBrBr + L8: C/H2/CdCs-Cl + L8: C/H2/CSCs-Cl + L7: C/H2/OneDeO-Cl + L7: C/H2/OneDeS-Cl + L8: C/H2/CbS-Cl + L8: C/H2/CtS-Cl + L8: C/H2/CdS-Cl + L8: C/H2/CSS-Cl + L6: C/H2/TwoDe-Cl + L5: C_sec-Br + L6: C/H2/NonDeC-Br + L7: C/H2/Cs/Cs\O-Br + L7: C/H2/Cs/Cs\Cs|O-Br + L7: C/H2/NonDeC_5ring-Br + L8: C/H2/NonDeC_5ring_fused6_1-Br + L8: C/H2/NonDeC_5ring_fused6_2-Br + L8: C/H2/NonDeC_5ring_alpha6ring-Br + L8: C/H2/NonDeC_5ring_beta6ring-Br + L7: C/H2/Cs\H3/Cs\H3-BrBrBrBrBrBrBr + L6: C/H2/NonDeO-Br + L7: C/H2/CsO-Br + L8: C/H2/Cs\Cs2/O-HBrBrBrBrBrBrBrBr + L8: C/H2/Cs\Cs2/O-FBrBrBrBrBrBrBrBr + L8: C/H2/Cs\Cs2/O-ClBrBrBrBrBrBrBrBr + L8: C/H2/Cs\Cs2/O-BrBrBrBrBrBrBrBrBr + L7: C/H2/O2-Br + L6: C/H2/NonDeS-Br + L7: C/H2/CsS-Br + L6: C/H2/NonDeN-Br + L6: C/H2/OneDe-Br + L7: C/H2/OneDeC-Br + L8: C/H2/CtCs-Br + L8: C/H2/CbCs-Br + L8: C/H2/COCs-Br + L9: C/H2/CO\H/Cs\H3-BrBrBrBrBr + L8: C/H2/CdCs-Br + L9: C/H2/Cd\H_Cd\H2/Cs\H3-BrBrBrBrBrBrBr + L8: C/H2/CSCs-Br + L7: C/H2/OneDeO-Br + L7: C/H2/OneDeS-Br + L8: C/H2/CbS-Br + L8: C/H2/CtS-Br + L8: C/H2/CdS-Br + L8: C/H2/CSS-Br + L6: C/H2/TwoDe-Br L4: C_ter L5: C/H/NonDe L6: C/H/Cs3 - L7: C/H/Cs2/Cs\O - L7: C/H/Cs2/Cs\Cs|O + L7: C/H_or_Val7/Cs2/Cs\O + L8: C/H/Cs2/Cs\O + L7: C/H_or_Val7/Cs2/Cs\Cs|O + L8: C/H/Cs2/Cs\Cs|O L7: C/H/Cs3_5ring L8: C/H/Cs3_5ring_fused6 L8: C/H/Cs3_5ring_adj5 @@ -7441,14 +17673,46 @@ L5: C/H/ThreeDe L3: N3_H L4: N3s_H - L5: NH3 - L5: N3s_pri_H - L6: N3s/H2/NonDe - L7: N3s/H2/NonDeC - L7: N3s/H2/NonDeO - L7: N3s/H2/NonDeN - L6: N3s/H2/OneDe - L7: N3s/H2/OneDeN + L5: N/H_or_Val7/3 + L6: NH3 + L6: NH3-HF + L6: NH3-HCl + L6: NH3-HBr + L6: NH3-FF + L6: NH3-FCl + L6: NH3-FBr + L6: NH3-ClCl + L6: NH3-ClBr + L6: NH3-BrBr + L5: N3s_pri_/H_or_Val7/ + L6: N3s_pri_H + L7: N3s/H2/NonDe + L8: N3s/H2/NonDeC + L8: N3s/H2/NonDeO + L8: N3s/H2/NonDeN + L7: N3s/H2/OneDe + L8: N3s/H2/OneDeN + L6: N3s_pri_H-F + L7: N3s/H2/NonDe-F + L8: N3s/H2/NonDeC-F + L8: N3s/H2/NonDeO-F + L8: N3s/H2/NonDeN-F + L7: N3s/H2/OneDe-F + L8: N3s/H2/OneDeN-F + L6: N3s_pri_H-Cl + L7: N3s/H2/NonDe-Cl + L8: N3s/H2/NonDeC-Cl + L8: N3s/H2/NonDeO-Cl + L8: N3s/H2/NonDeN-Cl + L7: N3s/H2/OneDe-Cl + L8: N3s/H2/OneDeN-Cl + L6: N3s_pri_H-Br + L7: N3s/H2/NonDe-Br + L8: N3s/H2/NonDeC-Br + L8: N3s/H2/NonDeO-Br + L8: N3s/H2/NonDeN-Br + L7: N3s/H2/OneDe-Br + L8: N3s/H2/OneDeN-Br L5: N3s_sec_H L4: N3d_H L5: N3d/H/NonDe @@ -7469,13 +17733,35 @@ L2: Y_1centertrirad L3: N_atom_quartet L3: N_atom_doublet - L3: CH_quartet - L3: CH_doublet + L3: C/H_or_Val7/quartet + L4: CH_quartet + L4: CH_quartet-F + L4: CH_quartet-Cl + L4: CH_quartet-Br + L3: C/H_or_Val7/doublet + L4: CH_doublet + L4: CH_doublet-F + L4: CH_doublet-Cl + L4: CH_doublet-Br L2: Y_1centerbirad L3: O_atom_triplet L3: S_atom_triplet - L3: CH2_triplet - L3: NH_triplet + L3: C/H_or_Val7/2_triplet + L4: CH2_triplet + L4: CH2_triplet-HF + L4: CH2_triplet-HCl + L4: CH2_triplet-HBr + L4: CH2_triplet-FF + L4: CH2_triplet-FCl + L4: CH2_triplet-FBr + L4: CH2_triplet-ClCl + L4: CH2_triplet-ClBr + L4: CH2_triplet-BrBr + L3: N/H_or_Val7/_triplet + L4: NH_triplet + L4: NH_triplet-F + L4: NH_triplet-Cl + L4: NH_triplet-Br L2: Y_rad L3: H_rad L3: Y_2centeradjbirad @@ -7486,26 +17772,41 @@ L4: Ct_rad/Ct L4: Ct_rad/N L3: O_rad - L4: O_pri_rad + L4: O_pri_rad-H_or_Val7-1 + L5: O_pri_rad + L5: O_pri_rad-F + L5: O_pri_rad-Cl + L5: O_pri_rad-Br L4: O_sec_rad L5: O_rad/NonDeC - L6: O_rad/Cs\H2\Cs|H|Cs2 + L6: O_rad/Cs\/H_or_Val7/2\Cs|/H_or_Val7/|Cs2 + L7: O_rad/Cs\H2\Cs|H|Cs2 L5: O_rad/NonDeO L6: OOC L5: O_rad/NonDeN L5: O_rad/OneDe L6: O_rad/OneDeC L7: O_rad/Cd - L8: O_rad/Cd\H_Cd\H2 + L8: O_rad/Cd\Cs_Cd\Cs2 L8: O_rad/Cd\H_Cd\H\Cs + L8: O_rad/Cd\H_Cd\H2 L8: O_rad/Cd\H_Cd\Cs2 + L8: O_rad/Cd\H_Cd\Cs2-F + L8: O_rad/Cd\H_Cd\Cs2-Cl + L8: O_rad/Cd\H_Cd\Cs2-Br L8: O_rad/Cd\Cs_Cd\H2 L8: O_rad/Cd\Cs_Cd\H\Cs - L8: O_rad/Cd\Cs_Cd\Cs2 + L8: O_rad/Cd\Cs_Cd\H\Cs-F + L8: O_rad/Cd\Cs_Cd\H\Cs-Cl + L8: O_rad/Cd\Cs_Cd\H\Cs-Br L6: O_rad/OneDeN L7: InChI=1S/NO3/c2-1(3)4 L3: S_rad - L4: S_pri_rad + L4: S_pri_rad-H_or_Val7-1 + L5: S_pri_rad + L5: S_pri_rad-F + L5: S_pri_rad-Cl + L5: S_pri_rad-Br L4: S_rad/single L5: S_rad/NonDeC L5: S_rad/NonDeS @@ -7540,15 +17841,64 @@ L6: S_rad/triple_val6N L6: S_rad/triple_val6S L3: Cd_rad - L4: Cd_pri_rad - L5: Cd_Cd\H2_pri_rad - L5: Cd_Cd\H\Cs_pri_rad - L6: Cd_Cd\H\Cs|H2|Cs_pri_rad - L5: Cd_Cd\Cs2_pri_rad + L4: Cd_pri_rad-H_or_Val7-1 + L5: Cd_pri_rad + L6: Cd_Cd\H2_pri_rad + L6: Cd_Cd\H\Cs_pri_rad + L7: Cd_Cd\H\Cs|H2|Cs_pri_rad + L6: Cd_Cd\Cs2_pri_rad + L5: Cd_pri_rad-F + L6: Cd_Cd\H2_pri_rad-HHF + L6: Cd_Cd\H2_pri_rad-HFF + L6: Cd_Cd\H2_pri_rad-FFF + L6: Cd_Cd\H\Cs_pri_rad-HF + L7: Cd_Cd\H\Cs|H2|Cs_pri_rad-HHHF + L6: Cd_Cd\H\Cs_pri_rad-FF + L7: Cd_Cd\H\Cs|H2|Cs_pri_rad-HHFF + L7: Cd_Cd\H\Cs|H2|Cs_pri_rad-HFFF + L7: Cd_Cd\H\Cs|H2|Cs_pri_rad-FFFF + L6: Cd_Cd\Cs2_pri_rad-F + L5: Cd_pri_rad-Cl + L6: Cd_Cd\H2_pri_rad-HHCl + L6: Cd_Cd\H2_pri_rad-HFCl + L6: Cd_Cd\H2_pri_rad-HClCl + L6: Cd_Cd\H2_pri_rad-FFCl + L6: Cd_Cd\H2_pri_rad-FClCl + L6: Cd_Cd\H2_pri_rad-ClClCl + L6: Cd_Cd\H\Cs_pri_rad-HCl + L7: Cd_Cd\H\Cs|H2|Cs_pri_rad-HHHCl + L6: Cd_Cd\H\Cs_pri_rad-FCl + L7: Cd_Cd\H\Cs|H2|Cs_pri_rad-HHFCl + L7: Cd_Cd\H\Cs|H2|Cs_pri_rad-HFFCl + L7: Cd_Cd\H\Cs|H2|Cs_pri_rad-FFFCl + L6: Cd_Cd\H\Cs_pri_rad-ClCl + L6: Cd_Cd\Cs2_pri_rad-Cl + L5: Cd_pri_rad-Br + L6: Cd_Cd\H2_pri_rad-HHBr + L6: Cd_Cd\H2_pri_rad-HFBr + L6: Cd_Cd\H2_pri_rad-HClBr + L6: Cd_Cd\H2_pri_rad-HBrBr + L6: Cd_Cd\H2_pri_rad-FFBr + L6: Cd_Cd\H2_pri_rad-FClBr + L6: Cd_Cd\H2_pri_rad-FBrBr + L6: Cd_Cd\H2_pri_rad-ClClBr + L6: Cd_Cd\H2_pri_rad-ClBrBr + L6: Cd_Cd\H2_pri_rad-BrBrBr + L6: Cd_Cd\H\Cs_pri_rad-HBr + L7: Cd_Cd\H\Cs|H2|Cs_pri_rad-HHHBr + L6: Cd_Cd\H\Cs_pri_rad-FBr + L7: Cd_Cd\H\Cs|H2|Cs_pri_rad-HHFBr + L7: Cd_Cd\H\Cs|H2|Cs_pri_rad-HFFBr + L7: Cd_Cd\H\Cs|H2|Cs_pri_rad-FFFBr + L6: Cd_Cd\H\Cs_pri_rad-ClBr + L6: Cd_Cd\H\Cs_pri_rad-BrBr + L6: Cd_Cd\Cs2_pri_rad-Br L4: Cd_sec_rad L5: Cd_rad/NonDeC - L6: Cd_Cd\H2_rad/Cs - L6: Cd_Cd\H\Cs_rad/Cs + L6: Cd_Cd\/H_or_Val7/2_rad/Cs + L7: Cd_Cd\H2_rad/Cs + L6: Cd_Cd\/H_or_Val7/\Cs_rad/Cs + L7: Cd_Cd\H\Cs_rad/Cs L5: Cd_rad/NonDeO L5: Cd_rad/NonDeS L5: Cd_rad/NonDeN @@ -7559,16 +17909,28 @@ L6: Cd_rad/Cd L6: Cd_rad/CS L4: Cd_allenic_rad - L5: Cd_Cdd_rad/H + L5: Cd_Cdd_rad/H_or_Val7/ + L6: Cd_Cdd_rad/H + L6: Cd_Cdd_rad/H-F + L6: Cd_Cdd_rad/H-Cl + L6: Cd_Cdd_rad/H-Br L3: Cb_rad L3: CO_rad - L4: CO_pri_rad + L4: CO_pri_rad-H_or_Val7-1 + L5: CO_pri_rad + L5: CO_pri_rad-F + L5: CO_pri_rad-Cl + L5: CO_pri_rad-Br L4: CO_sec_rad L5: CO_rad/NonDe L6: CO_rad/Cs L5: CO_rad/OneDe L3: CS_rad - L4: CS_pri_rad + L4: CS_pri_rad-H_or_Val7-1 + L5: CS_pri_rad + L5: CS_pri_rad-F + L5: CS_pri_rad-Cl + L5: CS_pri_rad-Br L4: CS_sec_rad L5: CS_rad/NonDe L6: CS_rad/Cs @@ -7581,79 +17943,293 @@ L6: CS_rad/Cd L6: CS_rad/CS L3: Cs_rad - L4: C_methyl - L4: C_pri_rad - L5: C_rad/H2/Cs - L6: C_rad/H2/Cs\H3 - L6: C_rad/H2/Cs\Cs2\O - L6: C_rad/H2/Cs\H\Cs\Cs|O - L6: C_rad/H2/Cs\H\Cs|Cs\O - L6: C_rad/H2/Cs\H2\Cs|Cs|O - L6: C_rad/H2/Cs\H2\Cs|Cs#O - L5: C_rad/H2/Ct - L5: C_rad/H2/Cb - L5: C_rad/H2/CO - L5: C_rad/H2/CS - L5: C_rad/H2/O - L5: C_rad/H2/S - L5: C_rad/H2/Cd - L6: C_rad/H2/Cd\H_Cd\H2 - L6: C_rad/H2/Cd\Cs_Cd\H2 - L5: C_rad/H2/N - L4: C_sec_rad - L5: C_rad/H/NonDeC - L6: C_rad/H/NonDeC_5ring_fused6_1 - L6: C_rad/H/NonDeC_5ring_fused6_2 - L6: C_rad/H/Cs\H3/Cs\H3 - L6: C_rad/H/NonDeC_5ring_alpha6ring - L6: C_rad/H/NonDeC_5ring_beta6ring - L6: C_rad/H/Cs\H2\CO/Cs - L6: C_rad/H/Cs\H2\Cs/Cs\H2\O - L6: C_rad/H/Cs\H\Cs\O/Cs - L6: C_rad/H/Cs\H2\Cs|O/Cs - L5: C_rad/H/NonDeO - L6: C_rad/H/CsO - L7: C_rad/H/Cs\H2\Cs/O - L8: C_rad/H/Cs\H2\Cs|H2|Cs/O - L7: C_rad/H/Cs\H\Cs2/O - L6: C_rad/H/O2 - L5: C_rad/H/NonDeS - L6: C_rad/H/CsS - L6: C_rad/H/S2 - L5: C_rad/H/NonDeCN - L5: C_rad/H/NonDeON - L5: C_rad/H/NonDeNN - L5: C_rad/H/OneDe - L6: C_rad/H/OneDeC - L7: C_rad/H/CtCs - L7: C_rad/H/CbCs - L7: C_rad/H/CO/Cs - L8: C_rad/H/CO\H/Cs\H3 - L7: C_rad/H/CdCs - L7: C_rad/H/CSCs - L6: C_rad/H/OneDeO - L6: C_rad/H/OneDeS - L7: C_rad/H/CtS - L7: C_rad/H/CbS - L7: C_rad/H/CdS - L7: C_rad/H/CSS - L6: C_rad/H/OneDeN - L5: C_rad/H/TwoDe - L6: C_rad/H/CtCt - L6: C_rad/H/CtCb - L6: C_rad/H/CtCO - L6: C_rad/H/CbCb - L6: C_rad/H/CbCO - L6: C_rad/H/COCO - L6: C_rad/H/CdCt - L6: C_rad/H/CtCS - L6: C_rad/H/CdCb - L6: C_rad/H/CbCS - L6: C_rad/H/CdCO - L6: C_rad/H/COCS - L6: C_rad/H/CdCd - L6: C_rad/H/CdCS - L6: C_rad/H/CSCS + L4: C_methyl-H_or_Val7-3 + L5: C_methyl + L5: C_methyl-HHF + L5: C_methyl-HHCl + L5: C_methyl-HHBr + L5: C_methyl-HFF + L5: C_methyl-HFCl + L5: C_methyl-HFBr + L5: C_methyl-HClCl + L5: C_methyl-HClBr + L5: C_methyl-HBrBr + L5: C_methyl-FFF + L5: C_methyl-FFCl + L5: C_methyl-FFBr + L5: C_methyl-FClCl + L5: C_methyl-FClBr + L5: C_methyl-FBrBr + L5: C_methyl-ClClCl + L5: C_methyl-ClClBr + L5: C_methyl-ClBrBr + L5: C_methyl-BrBrBr + L4: C_pri_rad-H_or_Val7-2 + L5: C_pri_rad + L6: C_rad/H2/Cs + L7: C_rad/H2/Cs\H3 + L7: C_rad/H2/Cs\Cs2\O + L7: C_rad/H2/Cs\H\Cs\Cs|O + L7: C_rad/H2/Cs\H\Cs|Cs\O + L7: C_rad/H2/Cs\H2\Cs|Cs|O + L7: C_rad/H2/Cs\H2\Cs|Cs#O + L6: C_rad/H2/Ct + L6: C_rad/H2/Cb + L6: C_rad/H2/CO + L6: C_rad/H2/CS + L6: C_rad/H2/O + L6: C_rad/H2/S + L6: C_rad/H2/Cd + L7: C_rad/H2/Cd\H_Cd\H2 + L7: C_rad/H2/Cd\H_Cd\H2-HHF + L7: C_rad/H2/Cd\H_Cd\H2-HHCl + L7: C_rad/H2/Cd\H_Cd\H2-HHBr + L7: C_rad/H2/Cd\Cs_Cd\H2 + L6: C_rad/H2/N + L5: C_pri_rad-HF + L6: C_rad/H2/Cs-HF + L6: C_rad/H2/Ct-HF + L6: C_rad/H2/Cb-HF + L6: C_rad/H2/CO-HF + L6: C_rad/H2/CS-HF + L6: C_rad/H2/O-HF + L6: C_rad/H2/S-HF + L6: C_rad/H2/Cd-HF + L7: C_rad/H2/Cd\H_Cd\H2-HFF + L7: C_rad/H2/Cd\H_Cd\H2-HFCl + L7: C_rad/H2/Cd\H_Cd\H2-HFBr + L7: C_rad/H2/Cd\Cs_Cd\H2-HHHHHHF + L6: C_rad/H2/N-HF + L5: C_pri_rad-HCl + L6: C_rad/H2/Cs-HCl + L6: C_rad/H2/Ct-HCl + L6: C_rad/H2/Cb-HCl + L6: C_rad/H2/CO-HCl + L6: C_rad/H2/CS-HCl + L6: C_rad/H2/O-HCl + L6: C_rad/H2/S-HCl + L6: C_rad/H2/Cd-HCl + L7: C_rad/H2/Cd\H_Cd\H2-HClCl + L7: C_rad/H2/Cd\H_Cd\H2-HClBr + L7: C_rad/H2/Cd\Cs_Cd\H2-HHHHHHCl + L6: C_rad/H2/N-HCl + L5: C_pri_rad-HBr + L6: C_rad/H2/Cs-HBr + L6: C_rad/H2/Ct-HBr + L6: C_rad/H2/Cb-HBr + L6: C_rad/H2/CO-HBr + L6: C_rad/H2/CS-HBr + L6: C_rad/H2/O-HBr + L6: C_rad/H2/S-HBr + L6: C_rad/H2/Cd-HBr + L7: C_rad/H2/Cd\H_Cd\H2-HBrBr + L7: C_rad/H2/Cd\Cs_Cd\H2-HHHHHHBr + L6: C_rad/H2/N-HBr + L5: C_pri_rad-FF + L6: C_rad/H2/Cs-FF + L6: C_rad/H2/Ct-FF + L6: C_rad/H2/Cb-FF + L6: C_rad/H2/CO-FF + L6: C_rad/H2/CS-FF + L6: C_rad/H2/O-FF + L6: C_rad/H2/S-FF + L6: C_rad/H2/Cd-FF + L6: C_rad/H2/N-FF + L5: C_pri_rad-FCl + L6: C_rad/H2/Cs-FCl + L6: C_rad/H2/Ct-FCl + L6: C_rad/H2/Cb-FCl + L6: C_rad/H2/CO-FCl + L6: C_rad/H2/CS-FCl + L6: C_rad/H2/O-FCl + L6: C_rad/H2/S-FCl + L6: C_rad/H2/Cd-FCl + L6: C_rad/H2/N-FCl + L5: C_pri_rad-FBr + L6: C_rad/H2/Cs-FBr + L6: C_rad/H2/Ct-FBr + L6: C_rad/H2/Cb-FBr + L6: C_rad/H2/CO-FBr + L6: C_rad/H2/CS-FBr + L6: C_rad/H2/O-FBr + L6: C_rad/H2/S-FBr + L6: C_rad/H2/Cd-FBr + L6: C_rad/H2/N-FBr + L5: C_pri_rad-ClCl + L6: C_rad/H2/Cs-ClCl + L6: C_rad/H2/Ct-ClCl + L6: C_rad/H2/Cb-ClCl + L6: C_rad/H2/CO-ClCl + L6: C_rad/H2/CS-ClCl + L6: C_rad/H2/O-ClCl + L6: C_rad/H2/S-ClCl + L6: C_rad/H2/Cd-ClCl + L6: C_rad/H2/N-ClCl + L5: C_pri_rad-ClBr + L6: C_rad/H2/Cs-ClBr + L6: C_rad/H2/Ct-ClBr + L6: C_rad/H2/Cb-ClBr + L6: C_rad/H2/CO-ClBr + L6: C_rad/H2/CS-ClBr + L6: C_rad/H2/O-ClBr + L6: C_rad/H2/S-ClBr + L6: C_rad/H2/Cd-ClBr + L6: C_rad/H2/N-ClBr + L5: C_pri_rad-BrBr + L6: C_rad/H2/Cs-BrBr + L6: C_rad/H2/Ct-BrBr + L6: C_rad/H2/Cb-BrBr + L6: C_rad/H2/CO-BrBr + L6: C_rad/H2/CS-BrBr + L6: C_rad/H2/O-BrBr + L6: C_rad/H2/S-BrBr + L6: C_rad/H2/Cd-BrBr + L6: C_rad/H2/N-BrBr + L4: C_sec_rad-H_or_Val7-1 + L5: C_sec_rad + L6: C_rad/H/NonDeC + L7: C_rad/H/NonDeC_5ring_fused6_1 + L7: C_rad/H/NonDeC_5ring_fused6_2 + L7: C_rad/H/Cs\H3/Cs\H3 + L7: C_rad/H/NonDeC_5ring_alpha6ring + L7: C_rad/H/NonDeC_5ring_beta6ring + L7: C_rad/H/Cs\H2\CO/Cs + L7: C_rad/H/Cs\H2\Cs/Cs\H2\O + L7: C_rad/H/Cs\H\Cs\O/Cs + L7: C_rad/H/Cs\H2\Cs|O/Cs + L6: C_rad/H/NonDeO + L7: C_rad/H/CsO + L8: C_rad/H/Cs\H2\Cs/O + L9: C_rad/H/Cs\H2\Cs|H2|Cs/O + L9: C_rad/H/Cs\H2\Cs|H2|Cs/O-HHHHHHHHF + L9: C_rad/H/Cs\H2\Cs|H2|Cs/O-HHHHHHHHCl + L9: C_rad/H/Cs\H2\Cs|H2|Cs/O-HHHHHHHHBr + L8: C_rad/H/Cs\H\Cs2/O + L8: C_rad/H/Cs\H\Cs2/O-HHF + L8: C_rad/H/Cs\H\Cs2/O-HHCl + L8: C_rad/H/Cs\H\Cs2/O-HHBr + L7: C_rad/H/O2 + L6: C_rad/H/NonDeS + L7: C_rad/H/CsS + L7: C_rad/H/S2 + L6: C_rad/H/NonDeCN + L6: C_rad/H/NonDeON + L6: C_rad/H/NonDeNN + L6: C_rad/H/OneDe + L7: C_rad/H/OneDeC + L8: C_rad/H/CtCs + L8: C_rad/H/CbCs + L8: C_rad/H/CO/Cs + L9: C_rad/H/CO\H/Cs\H3 + L9: C_rad/H/CO\H/Cs\H3-HHHHF + L9: C_rad/H/CO\H/Cs\H3-HHHHCl + L9: C_rad/H/CO\H/Cs\H3-HHHHBr + L8: C_rad/H/CdCs + L8: C_rad/H/CSCs + L7: C_rad/H/OneDeO + L7: C_rad/H/OneDeS + L8: C_rad/H/CtS + L8: C_rad/H/CbS + L8: C_rad/H/CdS + L8: C_rad/H/CSS + L7: C_rad/H/OneDeN + L6: C_rad/H/TwoDe + L7: C_rad/H/CtCt + L7: C_rad/H/CtCb + L7: C_rad/H/CtCO + L7: C_rad/H/CbCb + L7: C_rad/H/CbCO + L7: C_rad/H/COCO + L7: C_rad/H/CdCt + L7: C_rad/H/CtCS + L7: C_rad/H/CdCb + L7: C_rad/H/CbCS + L7: C_rad/H/CdCO + L7: C_rad/H/COCS + L7: C_rad/H/CdCd + L7: C_rad/H/CdCS + L7: C_rad/H/CSCS + L5: C_sec_rad-F + L6: C_rad/H/NonDeC-F + L6: C_rad/H/NonDeO-F + L7: C_rad/H/CsO-F + L8: C_rad/H/Cs\H2\Cs|H2|Cs/O-HHHFFFFFF + L8: C_rad/H/Cs\H2\Cs|H2|Cs/O-HHHFFFFFCl + L8: C_rad/H/Cs\H2\Cs|H2|Cs/O-HHHFFFFFBr + L7: C_rad/H/O2-F + L6: C_rad/H/NonDeS-F + L7: C_rad/H/CsS-F + L7: C_rad/H/S2-F + L6: C_rad/H/NonDeCN-F + L6: C_rad/H/NonDeON-F + L6: C_rad/H/NonDeNN-F + L6: C_rad/H/OneDe-F + L7: C_rad/H/OneDeC-F + L8: C_rad/H/CtCs-F + L8: C_rad/H/CbCs-F + L8: C_rad/H/CO/Cs-F + L8: C_rad/H/CdCs-F + L8: C_rad/H/CSCs-F + L7: C_rad/H/OneDeO-F + L7: C_rad/H/OneDeS-F + L8: C_rad/H/CtS-F + L8: C_rad/H/CbS-F + L8: C_rad/H/CdS-F + L8: C_rad/H/CSS-F + L7: C_rad/H/OneDeN-F + L6: C_rad/H/TwoDe-F + L5: C_sec_rad-Cl + L6: C_rad/H/NonDeC-Cl + L6: C_rad/H/NonDeO-Cl + L7: C_rad/H/CsO-Cl + L7: C_rad/H/O2-Cl + L6: C_rad/H/NonDeS-Cl + L7: C_rad/H/CsS-Cl + L7: C_rad/H/S2-Cl + L6: C_rad/H/NonDeCN-Cl + L6: C_rad/H/NonDeON-Cl + L6: C_rad/H/NonDeNN-Cl + L6: C_rad/H/OneDe-Cl + L7: C_rad/H/OneDeC-Cl + L8: C_rad/H/CtCs-Cl + L8: C_rad/H/CbCs-Cl + L8: C_rad/H/CO/Cs-Cl + L8: C_rad/H/CdCs-Cl + L8: C_rad/H/CSCs-Cl + L7: C_rad/H/OneDeO-Cl + L7: C_rad/H/OneDeS-Cl + L8: C_rad/H/CtS-Cl + L8: C_rad/H/CbS-Cl + L8: C_rad/H/CdS-Cl + L8: C_rad/H/CSS-Cl + L7: C_rad/H/OneDeN-Cl + L6: C_rad/H/TwoDe-Cl + L5: C_sec_rad-Br + L6: C_rad/H/NonDeC-Br + L6: C_rad/H/NonDeO-Br + L7: C_rad/H/CsO-Br + L7: C_rad/H/O2-Br + L6: C_rad/H/NonDeS-Br + L7: C_rad/H/CsS-Br + L7: C_rad/H/S2-Br + L6: C_rad/H/NonDeCN-Br + L6: C_rad/H/NonDeON-Br + L6: C_rad/H/NonDeNN-Br + L6: C_rad/H/OneDe-Br + L7: C_rad/H/OneDeC-Br + L8: C_rad/H/CtCs-Br + L8: C_rad/H/CbCs-Br + L8: C_rad/H/CO/Cs-Br + L8: C_rad/H/CdCs-Br + L8: C_rad/H/CSCs-Br + L7: C_rad/H/OneDeO-Br + L7: C_rad/H/OneDeS-Br + L8: C_rad/H/CtS-Br + L8: C_rad/H/CbS-Br + L8: C_rad/H/CdS-Br + L8: C_rad/H/CSS-Br + L7: C_rad/H/OneDeN-Br + L6: C_rad/H/TwoDe-Br L4: C_ter_rad L5: C_rad/NonDe L6: C_rad/Cs3 @@ -7663,7 +18239,8 @@ L6: C_rad/NDMustO L7: C_rad/Cs2O L8: C_rad/OOH/Cs/Cs - L8: C_rad/O/Cs/Cs\Cs + L8: C_rad/O/Cs/Cs\Cs-H_or_Val7-9 + L9: C_rad/O/Cs/Cs\Cs L7: C_rad/CsO2 L7: C_rad/O3 L6: C_rad/NDMustS @@ -7708,8 +18285,22 @@ L5: C_rad/ThreeDe L3: N3_rad L4: N3s_rad - L5: NH2_rad - L5: N3s_rad_pri + L5: N/H_or_Val7/2_rad + L6: NH2_rad + L6: NH2_rad-HF + L6: NH2_rad-HCl + L6: NH2_rad-HBr + L6: NH2_rad-FF + L6: NH2_rad-FCl + L6: NH2_rad-FBr + L6: NH2_rad-ClCl + L6: NH2_rad-ClBr + L6: NH2_rad-BrBr + L5: N3s_rad_pri-H_or_Val7-1 + L6: N3s_rad_pri + L6: N3s_rad_pri-F + L6: N3s_rad_pri-Cl + L6: N3s_rad_pri-Br L5: N3s_rad_sec L4: N3d_rad L5: N3d_rad/OneDe @@ -7717,37 +18308,52 @@ L7: N3d_rad/OneDeCdd_O L3: N5_rad L4: N5dc_rad - L3: Cl_rad - L3: I_rad + L3: Val7_rad + L4: F_rad + L4: Cl_rad + L4: Br_rad + L4: I_rad +""" +) + +forbidden( + label = "C_quintet", + group = +""" +1 *3 C u4 p0 c0 +""", + shortDesc = """""", + longDesc = """ +""", ) forbidden( label = "disprop1_OS_rad", - group = + group = """ 1 *1 [C,N] u0 {2,S} {3,S} 2 [O,S] u1 {1,S} 3 *2 H u0 {1,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" This group forbids `H[C,N][O,S].`, where the radical site is O or S, but the non-rad site isn't O or S. """, ) forbidden( label = "disprop1_base_case", - group = + group = """ 1 *1 R u0 {2,S} {3,S} 2 [C,N] u1 {1,S} 3 *2 H u0 {1,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" Generally, we'd like to forbid `HR[R.]` from reacting here (`.` marks a radical), since this is a disprop reaction. However, the following specific cases must not be forbidden here: `HO2`, `HSS`, `HOS`, `HSO` (since they form the ground state triplets O2, S2, and SO). @@ -7757,37 +18363,37 @@ forbidden( label = "disprop1_hyperS_H", - group = + group = """ 1 *1 S u0 p[0,1] {2,S} {3,S} 2 [O,S] u1 {1,S} 3 *2 H u0 {1,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" This group forbids `H[S p0,1][O,S].`, where hypervalance S is allowed at the H site """, ) forbidden( label = "disprop1_hyperS_rad", - group = + group = """ -1 *1 [O,S] u0 {2,S} {3,S} +1 *1 [O,S] u0 {2,S} {3,S} 2 S u1 p[0,1] {1,S} -3 *2 H u0 {1,S} +3 *2 H u0 {1,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" This group forbids `H[O,S][S p0,1].`, where hypervalance S is allowed at the rad site """, ) forbidden( label = "disprop2", - group = + group = """ 1 R u0 {2,S} {3,D} 2 *1 R u0 {1,S} {4,S} @@ -7795,16 +18401,16 @@ 4 *2 H u0 {2,S} 5 R u1 {3,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( label = "disprop3", - group = + group = """ 1 R u0 {2,S} {3,T} 2 *1 R u0 {1,S} {4,S} @@ -7812,16 +18418,16 @@ 4 *2 H u0 {2,S} 5 R u1 {3,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( label = "disprop4", - group = + group = """ 1 R u0 {2,D} {3,S} 2 R u0 {1,D} {4,S} @@ -7831,16 +18437,16 @@ 6 *2 H u0 {4,S} 7 R u1 {5,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( label = "disprop5", - group = + group = """ 1 R u0 {2,D} {3,S} 2 R u0 {1,D} {4,S} @@ -7850,9 +18456,9 @@ 6 *2 H u0 {4,S} 7 R u1 {5,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) @@ -7865,9 +18471,9 @@ 2 R u1 {1,[D,T]} 3 *2 H u0 {1,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbidding cases such as: R + [HC]=CH2 <=> RH + [CH]=[CH] R + [C]#CH <=> RH + [C]#[C] @@ -7883,9 +18489,9 @@ 2 [C,N] u1 {1,S} 3 *2 H u0 {1,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbidding cases such as: R + [NH][NH] <=> RH + [N][NH] """, From 81658d0bd0884fddef9df3aa39825e67531d52a8 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 15:24:58 -0400 Subject: [PATCH 08/45] added H_Abstraction training reactions with halogens --- .../H_Abstraction/training/dictionary.txt | 2203 ++++ .../H_Abstraction/training/reactions.py | 8852 +++++++++++++++++ 2 files changed, 11055 insertions(+) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index df79447261..181704e865 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -5531,3 +5531,2206 @@ multiplicity 2 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} +F +multiplicity 2 +1 *3 F u1 p3 c0 + +HF +1 *3 F u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +O_p +multiplicity 3 +1 *1 O u2 p2 c0 + +CH3F +1 F u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2F +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CHF2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +CHF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *2 H u0 p0 c0 {4,S} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} + +CHF3_p23 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *2 H u0 p0 c0 {4,S} + +CH3F_p23 +1 F u0 p3 c0 {2,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2F2_p23 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +HO2_p1 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +O2_p1 +multiplicity 3 +1 *1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CHFO +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} + +CFO_p1 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *1 C u1 p0 c0 {1,S} {2,D} + +CFO_r3 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *3 C u1 p0 c0 {1,S} {2,D} + +CHFO_p23 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} + +C2H4_p23 +1 *3 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH3-CH2F +1 F u0 p3 c0 {3,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH2F-CH2_p1 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3-CHF_p1 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH3-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CHF2-CH2_p1 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *1 C u1 p0 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CH3-CHF2_2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {4,S} + +CH3-CF2_p1 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3-CF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 *2 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CF3-CH2_p1 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} + +CH2F-CH2F +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CH2F-CHF_p1 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CH2F-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +6 *2 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +CHF2-CHF_p1 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 *1 C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CH2F-CF2_p1 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CH2F-CF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 *2 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CF3-CHF_p1 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *1 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CHF2-CHF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +7 *2 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +CHF2-CF2_p1 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +CHF2-CF3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 *2 H u0 p0 c0 {6,S} + +CF3-CF2_p1 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *1 C u1 p0 c0 {4,S} {5,S} {6,S} + +CH3-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH3-CH2F_p23 +1 F u0 p3 c0 {3,S} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH3-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3-CHF2_p23 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CH2F-CH2 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2F-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CH2F-CH2F_p23 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CH2F-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CH2F-CHF2_p23 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +6 *2 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +CHF2-CH2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *3 C u1 p0 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CHF2-CHF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 *3 C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CHF2-CF2 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 *3 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +CHF2-CHF2_p23 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +7 *2 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +CF3-CH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *3 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} + +CF3-CHF +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *3 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CH2F-CF3_p23 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 *2 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CF3-CF2 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *3 C u1 p0 c0 {4,S} {5,S} {6,S} + +CHF2-CF3_p23 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 *3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 *2 H u0 p0 c0 {6,S} + +CH3-CF3_p23 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 *2 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CH2CHF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} + +CHFCH[Z] +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +CH2CHF_2 +1 F u0 p3 c0 {3,S} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH2CF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 *1 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CF2CH +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +CHFCHF[Z] +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {4,S} + +CHFCF[Z] +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + +CHFCF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *1 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 *2 H u0 p0 c0 {4,S} + +CF2CF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u1 p0 c0 {3,S} {4,D} + +CHFCO +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 *2 H u0 p0 c0 {3,S} + +CFCO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} + +CF3CHO +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *1 C u0 p0 c0 {4,D} {5,S} {7,S} +7 *2 H u0 p0 c0 {6,S} + +CF3CO_p1 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *1 C u1 p0 c0 {4,D} {5,S} + +CF3CHCH2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *1 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 *2 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} + +CF3CCH2_p1 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 *1 C u1 p0 c0 {4,S} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CHFCHCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *1 C u0 p0 c0 {5,S} {7,D} {8,S} +7 C u0 p0 c0 {4,S} {6,D} {9,S} +8 *2 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} + +CFCHCF3_p1 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {8,S} +7 *1 C u1 p0 c0 {4,S} {6,D} +8 H u0 p0 c0 {6,S} + +CHFCCF3_p1 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +6 C u0 p0 c0 {4,S} {7,D} {8,S} +7 *1 C u1 p0 c0 {5,S} {6,D} +8 H u0 p0 c0 {6,S} + +CH2CFCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *1 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *2 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +CH-CFCF3_p1 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *3 C u1 p0 c0 {6,D} {8,S} +8 H u0 p0 c0 {7,S} + +CH2CO +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +HCCO_p1 +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 *1 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +CdC(F)C(F)F +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 *2 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} + +CdC(F)[C](F)F +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u1 p0 c0 {2,S} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} + +C#CCF +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 *1 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {4,S} + +[C]#CCF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 *3 C u1 p0 c0 {3,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +OC(F)(F)C(F)F +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 *1 O u0 p2 c0 {6,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +7 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +8 H u0 p0 c0 {7,S} +9 *2 H u0 p0 c0 {5,S} + +[O]C(F)(F)C(F)F +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 O u1 p2 c0 {6,S} +6 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +7 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +8 H u0 p0 c0 {7,S} + +OCC(F)(F)F +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 *1 O u0 p2 c0 {5,S} {9,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *2 H u0 p0 c0 {4,S} + +[O]CC(F)(F)F +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 O u1 p2 c0 {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +FCdC(F)CF +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {3,S} {5,D} {9,S} +7 H u0 p0 c0 {4,S} +8 *2 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} + +F[CH]C(F)dCF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u1 p0 c0 {2,S} {4,S} {7,S} +6 C u0 p0 c0 {3,S} {4,D} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +OOCF +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {3,S} {4,S} +3 *1 O u0 p2 c0 {2,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *2 H u0 p0 c0 {3,S} + +[O]OCF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} + +CCC(F)(F)F +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 *1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 *2 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C[CH]C(F)(F)F +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,S} {5,S} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} + +OC(F)F +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 *1 O u0 p2 c0 {4,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +6 *2 H u0 p0 c0 {3,S} + +[O]C(F)F +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u1 p2 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CC(F)dC(F)F +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 *1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {2,S} {3,S} {5,D} +7 *2 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +[CH2]C(F)dC(F)F +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u1 p0 c0 {4,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +HOF +1 F u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 *2 H u0 p0 c0 {2,S} + +[O]F +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 O u1 p2 c0 {1,S} + +OCC(F)F +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 *1 O u0 p2 c0 {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 *2 H u0 p0 c0 {3,S} + +[O]CC(F)F +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 O u1 p2 c0 {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +FCOOF +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,S} {5,S} +4 O u0 p2 c0 {2,S} {3,S} +5 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 *2 H u0 p0 c0 {5,S} + +F[CH]OOF +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,S} {5,S} +4 O u0 p2 c0 {2,S} {3,S} +5 C u1 p0 c0 {1,S} {3,S} {6,S} +6 H u0 p0 c0 {5,S} + +FCCCF +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +FC[CH]CF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +5 C u1 p0 c0 {3,S} {4,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +H2O2_p23 +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +O[C](F)F +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,S} {5,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} + +FC(F)(F)CC(F)(F)F +1 F u0 p3 c0 {8,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 F u0 p3 c0 {9,S} +5 F u0 p3 c0 {9,S} +6 F u0 p3 c0 {9,S} +7 *1 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +9 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +10 *2 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} + +FC(F)(F)[CH]C(F)(F)F +multiplicity 2 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {9,S} +8 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} +9 C u1 p0 c0 {7,S} {8,S} {10,S} +10 H u0 p0 c0 {9,S} + +CCdCF +1 F u0 p3 c0 {4,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +[CH2]CdCF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +OdCC(F)F +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 *2 H u0 p0 c0 {5,S} + +Od[C]C(F)F +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u1 p0 c0 {3,D} {4,S} +6 H u0 p0 c0 {4,S} + +CC(O)(F)F +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 *2 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} + +[CH2]C(O)(F)F +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} + +OC(F)(F)C(F)F_2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {6,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +7 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +8 *2 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {5,S} + +OC(F)(F)[C](F)F +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {6,S} {8,S} +6 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +7 C u1 p0 c0 {3,S} {4,S} {6,S} +8 H u0 p0 c0 {5,S} + +CCdOF +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2CFO_p1 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 *1 C u1 p0 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CdCCF +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +Cd[C]CF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,D} {7,S} {8,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CF2CF_p1 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *1 C u1 p0 c0 {3,S} {4,D} + +OCOF +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 *2 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +O[CH]OF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u1 p0 c0 {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} + +CdC(F)CF +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +[CH]dC(F)CF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u1 p0 c0 {4,D} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} + +CH2CFO +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 *3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CF3CCH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u1 p0 c0 {4,S} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CCOF +1 F u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 *1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +[CH2]COF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u1 p0 c0 {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +OdC(F)C(F)F +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 O u0 p2 c0 {6,D} +5 *1 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u0 p0 c0 {3,S} {4,D} {5,S} +7 *2 H u0 p0 c0 {5,S} + +OdC(F)[C](F)F +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u1 p0 c0 {2,S} {3,S} {6,S} +6 C u0 p0 c0 {1,S} {4,D} {5,S} + +OCF +1 F u0 p3 c0 {3,S} +2 *1 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {2,S} + +[O]CF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 *1 O u1 p2 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +[CH]DCDO_p3 +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 *3 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +CH2-2 +1 *1 C u0 p1 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH +multiplicity 2 +1 *1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2O2-2 +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {2,S} + +C2H2-2 +1 C u0 p0 c0 {2,T} {3,S} +2 *3 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {2,S} + +CH3O-3 +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C2HO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 *1 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *2 H u0 p0 c0 {2,S} + +C2O +multiplicity 3 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u2 p0 c0 {2,D} + +C2H-3 +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 *1 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +C2H3-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {2,S} + +C2H4O-3 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} + +C2H3O-4 +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H4O-4 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H3O-5 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H6-2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H4-2 +1 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C3H4-3 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C3H6-5 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H5-5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H4O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {4,S} + +C3H3O +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *1 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C4H4-2 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 *1 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C4H3-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 *1 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C4H6-6 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {4,S} + +C4H6-7 +1 *3 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H5-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5-7 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H6-8 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H5-8 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H6O +1 O u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C4H5O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {7,S} +4 *1 C u1 p0 c0 {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {2,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H6O-2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 *1 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 *2 H u0 p0 c0 {5,S} + +C4H5O-2 +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 *1 C u1 p0 c0 {1,D} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C4H7-7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u1 p0 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C6H4 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 *1 C u0 p0 c0 {1,D} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {10,S} +7 H u0 p0 c0 {1,S} +8 *2 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} + +C6H3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {7,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 *1 C u1 p0 c0 {1,D} {8,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {9,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} + +C7H7-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *1 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C6H6-3 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 *3 C u0 p0 c0 {4,B} {5,B} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *2 H u0 p0 c0 {6,S} + +C6H6O +1 *1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {7,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {9,S} +6 C u0 p0 c0 {5,B} {7,B} {10,S} +7 C u0 p0 c0 {4,B} {6,B} {11,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 *2 H u0 p0 c0 {1,S} + +C7H8-5 +1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {5,B} {6,B} {15,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +C6H5O +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {7,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {9,S} +6 C u0 p0 c0 {5,B} {7,B} {10,S} +7 C u0 p0 c0 {4,B} {6,B} {11,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} + +C7H8O +1 *1 O u0 p2 c0 {4,S} {16,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {3,B} {4,B} {15,S} +6 C u0 p0 c0 {3,B} {8,B} {12,S} +7 C u0 p0 c0 {4,B} {8,B} {14,S} +8 C u0 p0 c0 {6,B} {7,B} {13,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 *2 H u0 p0 c0 {1,S} + +C7H7O +multiplicity 2 +1 *1 O u1 p2 c0 {6,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {8,B} {12,S} +6 C u0 p0 c0 {1,S} {4,B} {7,B} +7 C u0 p0 c0 {6,B} {8,B} {14,S} +8 C u0 p0 c0 {5,B} {7,B} {13,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +C7H6O +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {4,B} {6,B} {12,S} +8 *1 C u0 p0 c0 {1,D} {2,S} {14,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 *2 H u0 p0 c0 {8,S} + +C7H5O +multiplicity 2 +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {4,B} {6,B} {12,S} +8 *1 C u1 p0 c0 {1,D} {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} + +C7H5O-2 +multiplicity 2 +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {4,B} {6,B} {12,S} +8 *3 C u1 p0 c0 {1,D} {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} + +C7H6O-2 +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {4,B} {6,B} {12,S} +8 *3 C u0 p0 c0 {1,D} {2,S} {14,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 *2 H u0 p0 c0 {8,S} + +C5H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C5H5 +multiplicity 2 +1 *1 C u1 p0 c0 {3,S} {5,S} {9,S} +2 C u0 p0 c0 {3,D} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {8,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} + +CH2O-2 +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *2 H u0 p0 c0 {2,S} + +C5H6O +1 *1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 *2 H u0 p0 c0 {1,S} + +C5H5O +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C5H6O-2 +1 O u0 p2 c0 {2,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +C5H5O-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {3,D} {6,S} {9,S} +6 C u0 p0 c0 {4,D} {5,S} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {1,S} + +C2H5O-4 +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C2H5O-5 +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C2H5O-6 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CF3-2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} + +CHF +1 F u0 p3 c0 {2,S} +2 *1 C u0 p1 c0 {1,S} {3,S} +3 *2 H u0 p0 c0 {2,S} + +CF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 *1 C u1 p1 c0 {1,S} + +CH2F-2 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CHF2-2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +CH2F2-2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *2 H u0 p0 c0 {3,S} + +CF-2 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 *3 C u1 p1 c0 {1,S} + +CHF-2 +1 F u0 p3 c0 {2,S} +2 *3 C u0 p1 c0 {1,S} {3,S} +3 *2 H u0 p0 c0 {2,S} + +CHFO-2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} + +C2H5F +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H3F3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *2 H u0 p0 c0 {5,S} + +C2H5F-2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {3,S} + +C2H4F2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {4,S} + +C2H3F3-2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *2 H u0 p0 c0 {5,S} + +C2H6O-4 +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H6O-5 +1 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H5O-7 +multiplicity 2 +1 *3 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H6O-6 +1 *3 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} + +C2H2F +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +C2H2F-2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2HF2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +C2HF2-2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *1 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + +C2FO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 *1 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} + +BrH +1 *1 Br u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +Br +multiplicity 2 +1 *1 Br u1 p3 c0 + +CH4O-3 +1 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +Br-2 +multiplicity 2 +1 *3 Br u1 p3 c0 + +BrH-2 +1 *3 Br u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +BrO +multiplicity 2 +1 Br u0 p3 c0 {2,S} +2 *3 O u1 p2 c0 {1,S} + +BrHO +1 Br u0 p3 c0 {2,S} +2 *3 O u0 p2 c0 {1,S} {3,S} +3 *2 H u0 p0 c0 {2,S} + +BrHO-2 +1 Br u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 *2 H u0 p0 c0 {2,S} + +BrO-2 +multiplicity 2 +1 Br u0 p3 c0 {2,S} +2 *1 O u1 p2 c0 {1,S} + +CH3Br +1 Br u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2Br +multiplicity 2 +1 Br u0 p3 c0 {2,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH2Br-2 +multiplicity 2 +1 Br u0 p3 c0 {2,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH3Br-2 +1 Br u0 p3 c0 {2,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} + +CH4O-4 +1 *3 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} + +C3H2BrF3 +1 Br u0 p3 c0 {6,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 *1 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *2 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +C3HBrF3 +multiplicity 2 +1 Br u0 p3 c0 {6,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 *1 C u1 p0 c0 {6,D} {8,S} +8 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index a49330c3e0..f4a01096bc 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -43441,6 +43441,18 @@ Cited from Badra, Jihad, Ehson F. Nasir, and Aamir Farooq. "Site-specific rate constant measurements for primary and secondary h-and d-abstraction by oh radicals: Propane and n-butane." The Journal of PhysicalChemistry A 118.26 (2014): 4652-4660. +""" +) + +entry( + index = 4006, + label = "H2 + F <=> H + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", + longDesc = +""" """, ) @@ -43454,6 +43466,38 @@ longDesc = """ From JetSurF2.0 NC5H12 + OH <=> SXC5H11 + H2O +""" +) + +entry( + index = 4007, + label = "F + HO <=> O_rad_p + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4008, + label = "HO2_r12 + F <=> O2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4009, + label = "DMS + CH3_r3 <=> DMSrad + CH4", + degeneracy = 6, + kinetics = Arrhenius(A=(1.16e-04, 'cm^3/(mol*s)'), n=4.96, Ea=(19.9, 'kJ/mol'), + T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, ) @@ -43472,3 +43516,8811 @@ """, ) +entry( + index = 4010, + label = "H2O + F <=> OH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4012, + label = "CH3F + H <=> CH2F + H2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6.51e+07,'cm^3/(mol*s)'), n=1.96, Ea=(10710,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4013, + label = "CH2F2 + H <=> CHF2 + H2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.49e+14,'cm^3/(mol*s)'), n=0, Ea=(14945,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4014, + label = "CHF3 + H <=> CF3 + H2", + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(17316,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4015, + label = "CH3F + O_rad <=> CH2F + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3010,'cm^3/(mol*s)'), n=3.13, Ea=(4890,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4016, + label = "CH2F2 + O_rad <=> CHF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.86e+14,'cm^3/(mol*s)'), n=0, Ea=(13461,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4017, + label = "CHF3 + O_rad <=> CF3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.19e+14,'cm^3/(mol*s)'), n=0, Ea=(17146,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4018, + label = "CH3F + OH <=> CH2F + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2940,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4019, + label = "CH2F2 + OH <=> CHF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.68e+13,'cm^3/(mol*s)'), n=0, Ea=(7192,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4020, + label = "CHF3 + OH <=> CF3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.64e+13,'cm^3/(mol*s)'), n=0, Ea=(8640,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4021, + label = "CH3F + CH3_r3 <=> CH2F + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4022, + label = "CH2F2 + CH3_r3 <=> CHF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4023, + label = "CF3 + CH4b <=> CHF3 + CH3_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.34e+11,'cm^3/(mol*s)'), n=0, Ea=(10920,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4024, + label = "CH3F + C2H3 <=> CH2F + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4025, + label = "CH2F2 + C2H3 <=> CHF2 + C2H4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4026, + label = "CF3 + C2H4 <=> CHF3 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4027, + label = "CH3F + CF3 <=> CH2F + CHF3_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.75e+11,'cm^3/(mol*s)'), n=0, Ea=(11210,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4028, + label = "CH2F2 + CH2F <=> CHF2 + CH3F_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4029, + label = "CH2F2 + CF3 <=> CHF2 + CHF3_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.27e+11,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4030, + label = "CH4O-2 + CH2F <=> CH3O_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4031, + label = "CH4O-2 + CHF2 <=> CH3O_p1 + CH2F2_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4032, + label = "CH4O-2 + CF3 <=> CH3O_p1 + CHF3_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(5500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4033, + label = "CH4O + CH2F <=> CH2OH_p + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4034, + label = "CH4O + CHF2 <=> CH2OH_p + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(9300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4035, + label = "CH4O + CF3 <=> CH2OH_p + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(5700,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4036, + label = "CH2O + CH2F <=> CH3F + CHO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(8300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4037, + label = "CH2O + CHF2 <=> CH2F2 + CHO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(7800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4038, + label = "CH2O + CF3 <=> CHF3 + CHO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(4600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4039, + label = "CH2F + H2O2 <=> CH3F + HO2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4040, + label = "CHF2 + H2O2 <=> CH2F2 + HO2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4041, + label = "CF3 + H2O2 <=> CHF3 + HO2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4042, + label = "CH2F + HO2_r12 <=> CH3F + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4043, + label = "CHF2 + HO2_r12 <=> CH2F2 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.26e+13,'cm^3/(mol*s)'), n=0, Ea=(4990,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4044, + label = "CF3 + HO2_r12 <=> CHF3 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4045, + label = "CHFO + H <=> CFO_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4046, + label = "CHFO + O_rad <=> CFO_p1 + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4047, + label = "CHFO + OH <=> CFO_p1 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.83e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4048, + label = "CFO_r3 + H2O2 <=> CHFO_p23 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4049, + label = "CHFO + CH3_r3 <=> CFO_p1 + CH4p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4050, + label = "CHFO + CH2F <=> CFO_p1 + CH3F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4051, + label = "CHFO + CHF2 <=> CFO_p1 + CH2F2_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4052, + label = "CHFO + CF3 <=> CFO_p1 + CHF3_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4053, + label = "CHFO + C2H3 <=> CFO_p1 + C2H4_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4054, + label = "CH3-CH2F + H <=> CH2F-CH2_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4055, + label = "CH3-CH2F + O_rad <=> CH2F-CH2_p1 + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4056, + label = "CH3-CH2F + OH <=> CH2F-CH2_p1 + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(223,'cm^3/(mol*s)'), n=3.58, Ea=(1040,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4057, + label = "CH3-CH2F + H <=> CH3-CHF_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4058, + label = "CH3-CH2F + O_rad <=> CH3-CHF_p1 + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4059, + label = "CH3-CH2F + OH <=> CH3-CHF_p1 + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(19400,'cm^3/(mol*s)'), n=2.85, Ea=(250,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4060, + label = "CH3-CHF2 + H <=> CHF2-CH2_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.17e+13,'cm^3/(mol*s)'), n=0, Ea=(15200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4061, + label = "CH3-CHF2 + O_rad <=> CHF2-CH2_p1 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.38e+14,'cm^3/(mol*s)'), n=0, Ea=(18600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4062, + label = "CH3-CHF2 + OH <=> CHF2-CH2_p1 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.75e+13,'cm^3/(mol*s)'), n=0, Ea=(11700,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4063, + label = "CH3-CHF2_2 + H <=> CH3-CF2_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.79e+14,'cm^3/(mol*s)'), n=0, Ea=(19100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4064, + label = "CH3-CHF2_2 + O_rad <=> CH3-CF2_p1 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.17e+14,'cm^3/(mol*s)'), n=0, Ea=(16100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4065, + label = "CH3-CHF2_2 + OH <=> CH3-CF2_p1 + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.79e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4066, + label = "CH3-CF3 + H <=> CF3-CH2_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=1.1, Ea=(12700,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4067, + label = "CH3-CF3 + O_rad <=> CF3-CH2_p1 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=1.1, Ea=(9700,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4068, + label = "CH3-CF3 + OH <=> CF3-CH2_p1 + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.08e+09,'cm^3/(mol*s)'), n=1.1, Ea=(4670,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4069, + label = "CH2F-CH2F + H <=> CH2F-CHF_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4070, + label = "CH2F-CH2F + O_rad <=> CH2F-CHF_p1 + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4071, + label = "CH2F-CH2F + OH <=> CH2F-CHF_p1 + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.16e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1610,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4072, + label = "CH2F-CHF2 + H <=> CHF2-CHF_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4073, + label = "CH2F-CHF2 + O_rad <=> CHF2-CHF_p1 + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4074, + label = "CH2F-CHF2 + OH <=> CHF2-CHF_p1 + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.05e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4075, + label = "CH2F-CHF2 + H <=> CH2F-CF2_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(11000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4076, + label = "CH2F-CHF2 + O_rad <=> CH2F-CF2_p1 + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.7, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4077, + label = "CH2F-CHF2 + OH <=> CH2F-CF2_p1 + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.06e+07,'cm^3/(mol*s)'), n=1.7, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4078, + label = "CH2F-CF3 + H <=> CF3-CHF_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(22000,'cm^3/(mol*s)'), n=2.87, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4079, + label = "CH2F-CF3 + O_rad <=> CF3-CHF_p1 + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(140,'cm^3/(mol*s)'), n=3.45, Ea=(6500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4080, + label = "CH2F-CF3 + OH <=> CF3-CHF_p1 + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5200,'cm^3/(mol*s)'), n=2.66, Ea=(1500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4081, + label = "CHF2-CHF2 + H <=> CHF2-CF2_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(10600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4082, + label = "CHF2-CHF2 + O_rad <=> CHF2-CF2_p1 + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(7600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4083, + label = "CHF2-CHF2 + OH <=> CHF2-CF2_p1 + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2643,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4084, + label = "CHF2-CF3 + H <=> CF3-CF2_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4085, + label = "CHF2-CF3 + O_rad <=> CF3-CF2_p1 + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(12700,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4086, + label = "CHF2-CF3 + OH <=> CF3-CF2_p1 + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4087, + label = "CH3-CHF + H2O2 <=> CH3-CH2F_p23 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4088, + label = "CH3-CF2 + H2O2 <=> CH3-CHF2_p23 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4089, + label = "CH2F-CH2 + H2O2 <=> CH3-CH2F_p23 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4090, + label = "CH2F-CHF + H2O2 <=> CH2F-CH2F_p23 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4091, + label = "CH2F-CF2 + H2O2 <=> CH2F-CHF2_p23 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4092, + label = "CHF2-CH2 + H2O2 <=> CH3-CHF2_p23 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4093, + label = "CHF2-CHF + H2O2 <=> CH2F-CHF2_p23 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4094, + label = "CHF2-CF2 + H2O2 <=> CHF2-CHF2_p23 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4095, + label = "CF3-CH2 + H2O2 <=> CH3-CF3 + HO2_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4096, + label = "CF3-CHF + H2O2 <=> CH2F-CF3_p23 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4097, + label = "CF3-CF2 + H2O2 <=> CHF2-CF3_p23 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4098, + label = "CH3-CH2F + CH3_r3 <=> CH2F-CH2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4099, + label = "CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4100, + label = "CH3-CH2F + CH3_r3 <=> CH3-CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4101, + label = "CH3-CH2F + C2H3 <=> CH3-CHF + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4102, + label = "CH3-CHF2 + CH3_r3 <=> CHF2-CH2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4103, + label = "CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4104, + label = "CH3-CHF2 + CH3_r3 <=> CH3-CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4105, + label = "CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4106, + label = "CH3-CF3 + CH3_r3 <=> CF3-CH2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4107, + label = "CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4108, + label = "CH2F-CH2F + CH3_r3 <=> CH2F-CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4109, + label = "CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4110, + label = "CH2F-CHF2 + CH3_r3 <=> CHF2-CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4111, + label = "CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4112, + label = "CH2F-CHF2 + CH3_r3 <=> CH2F-CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4113, + label = "CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4114, + label = "CH2F-CF3 + CH3_r3 <=> CF3-CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4115, + label = "CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4116, + label = "CHF2-CHF2 + CH3_r3 <=> CHF2-CF2_p1 + CH4p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4117, + label = "CHF2-CHF2 + C2H3 <=> CHF2-CF2_p1 + C2H4_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4118, + label = "CHF2-CF3 + CH3_r3 <=> CF3-CF2_p1 + CH4p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4119, + label = "CHF2-CF3 + C2H3 <=> CF3-CF2_p1 + C2H4_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4120, + label = "CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4121, + label = "CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4122, + label = "CH3-CH2F + CH2F <=> CH3-CHF + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4123, + label = "CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4124, + label = "CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4125, + label = "CH3-CF3 + CH2F <=> CF3-CH2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4126, + label = "CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4127, + label = "CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4128, + label = "CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4129, + label = "CH2F-CF3 + CH2F <=> CF3-CHF + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4130, + label = "CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4131, + label = "CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4132, + label = "CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4133, + label = "CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4134, + label = "CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4135, + label = "CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4136, + label = "CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4137, + label = "CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4138, + label = "CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4139, + label = "CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4140, + label = "CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4141, + label = "CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4142, + label = "CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4143, + label = "CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4144, + label = "CH3-CH2F + CF3 <=> CH3-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4145, + label = "CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4146, + label = "CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4147, + label = "CH3-CF3 + CF3 <=> CF3-CH2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.45e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4148, + label = "CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4149, + label = "CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4150, + label = "CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4151, + label = "CH2F-CF3 + CF3 <=> CF3-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4152, + label = "CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4153, + label = "CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4154, + label = "CH3-CHF + HO2_r12 <=> CH3-CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4155, + label = "CH3-CF2 + HO2_r12 <=> CH3-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4156, + label = "CH2F-CH2 + HO2_r12 <=> CH3-CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4157, + label = "CH2F-CHF + HO2_r12 <=> CH2F-CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4158, + label = "CH2F-CF2 + HO2_r12 <=> CH2F-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4159, + label = "CHF2-CH2 + HO2_r12 <=> CH3-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4160, + label = "CHF2-CHF + HO2_r12 <=> CH2F-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4161, + label = "CHF2-CF2 + HO2_r12 <=> CHF2-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4162, + label = "CF3-CH2 + HO2_r12 <=> CH3-CF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4163, + label = "CF3-CHF + HO2_r12 <=> CH2F-CF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4164, + label = "CF3-CF2 + HO2_r12 <=> CHF2-CF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4165, + label = "CH3-CHF + CH2O <=> CH3-CH2F_p23 + CHO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4166, + label = "CH3-CF2 + CH2O <=> CH3-CHF2_p23 + CHO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4167, + label = "CH2F-CH2 + CH2O <=> CH3-CH2F_p23 + CHO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4168, + label = "CH2F-CHF + CH2O <=> CH2F-CH2F_p23 + CHO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4169, + label = "CH2F-CF2 + CH2O <=> CH2F-CHF2_p23 + CHO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4170, + label = "CHF2-CH2 + CH2O <=> CH3-CHF2_p23 + CHO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4171, + label = "CHF2-CHF + CH2O <=> CH2F-CHF2_p23 + CHO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4172, + label = "CHF2-CF2 + CH2O <=> CHF2-CHF2_p23 + CHO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4173, + label = "CF3-CH2 + CH2O <=> CH3-CF3_p23 + CHO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4174, + label = "CF3-CHF + CH2O <=> CH2F-CF3_p23 + CHO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4175, + label = "CF3-CF2 + CH2O <=> CHF2-CF3_p23 + CHO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4176, + label = "CH2CHF + H <=> CHFCH[Z] + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4177, + label = "CH2CHF_2 + H <=> CH2CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4178, + label = "CH2CF2 + H <=> CF2CH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(670000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4179, + label = "CHFCHF[Z] + H <=> CHFCF[Z] + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4180, + label = "CHFCF2 + H <=> CF2CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4181, + label = "CH2CHF + OH <=> CHFCH[Z] + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4182, + label = "CH2CHF_2 + OH <=> CH2CF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4183, + label = "CHFCHF[Z] + OH <=> CHFCF[Z] + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4184, + label = "CH2CF2 + OH <=> CF2CH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4185, + label = "CHFCF2 + OH <=> CF2CF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4186, + label = "CHFCO + H <=> CFCO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4187, + label = "CHFCO + OH <=> CFCO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4188, + label = "CH4b + F <=> CH3_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.9e+12,'cm^3/(mol*s)'), n=0.5, Ea=(450,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4189, + label = "CH3F + F <=> CH2F + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.35e+14,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4190, + label = "CH2F2 + F <=> CHF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.13e+14,'cm^3/(mol*s)'), n=0, Ea=(4647,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4191, + label = "CHF3 + F <=> CF3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.17e+14,'cm^3/(mol*s)'), n=0, Ea=(6903,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4192, + label = "CH4O-2 + F <=> CH3O_p + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.62e+09,'cm^3/(mol*s)'), n=1.44, Ea=(-205,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4193, + label = "CH4O + F <=> CH2OH_p + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.62e+07,'cm^3/(mol*s)'), n=1.97, Ea=(-300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4194, + label = "CH2O + F <=> CHO_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4195, + label = "CHFO + F <=> CFO_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4196, + label = "C2H6 + F <=> C2H5b + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4197, + label = "CH3-CH2F + F <=> CH2F-CH2_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4198, + label = "CH3-CHF2 + F <=> CHF2-CH2_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.59e+15,'cm^3/(mol*s)'), n=0, Ea=(9100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4199, + label = "CH3-CF3 + F <=> CF3-CH2_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4200, + label = "CH3-CH2F + F <=> CH3-CHF_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4201, + label = "CH2F-CH2F + F <=> CH2F-CHF_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4202, + label = "CH2F-CHF2 + F <=> CHF2-CHF_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4203, + label = "CH2F-CF3 + F <=> CF3-CHF_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4204, + label = "CH3-CHF2 + F <=> CH3-CF2_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.77e+14,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4205, + label = "CH2F-CHF2 + F <=> CH2F-CF2_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4206, + label = "CHF2-CHF2 + F <=> CHF2-CF2_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(125000,'cm^3/(mol*s)'), n=2.49, Ea=(790,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4207, + label = "CHF2-CF3 + F <=> CF3-CF2_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7110,'cm^3/(mol*s)'), n=2.72, Ea=(-910,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4208, + label = "C2H4 + F <=> C2H3_p + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4209, + label = "CF3CHO + H <=> CF3CO_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4210, + label = "CF3CHO + OH <=> CF3CO_p1 + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4211, + label = "CF3CHO + O_rad <=> CF3CO_p1 + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4212, + label = "CF3CHO + CH3_r3 <=> CF3CO_p1 + CH4p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4213, + label = "CF3CHO + CF3 <=> CHF3_p23 + CF3CO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4214, + label = "CF3CHO + F <=> CF3CO_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4215, + label = "CF3CHCH2 + H <=> CF3CCH2_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4216, + label = "CF3CHCH2 + F <=> HF + CF3CCH2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4217, + label = "CF3CHCH2 + CF3 <=> CHF3_p23 + CF3CCH2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4218, + label = "CHFCHCF3 + O2 <=> CFCHCF3_p1 + HO2_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.02e+12,'cm^3/(mol*s)'), n=0, Ea=(57640,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4219, + label = "CHFCHCF3 + O2 <=> CHFCCF3_p1 + HO2_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.02e+12,'cm^3/(mol*s)'), n=0, Ea=(57640,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4220, + label = "CHFCHCF3 + H <=> CFCHCF3_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(16000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4221, + label = "CHFCHCF3 + H <=> CHFCCF3_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4222, + label = "CHFCHCF3 + O_rad <=> CFCHCF3_p1 + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0.7, Ea=(15000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4223, + label = "CHFCHCF3 + O_rad <=> CHFCCF3_p1 + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0.7, Ea=(17000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4224, + label = "CHFCHCF3 + OH <=> CFCHCF3_p1 + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4225, + label = "CHFCHCF3 + OH <=> CHFCCF3_p1 + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4226, + label = "CHFCHCF3 + F <=> HF + CFCHCF3_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4227, + label = "CHFCHCF3 + F <=> HF + CHFCCF3_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4228, + label = "CHFCHCF3 + CF3 <=> CHF3_p23 + CFCHCF3_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4229, + label = "CHFCHCF3 + CF3 <=> CHF3_p23 + CHFCCF3_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4230, + label = "CH2CFCF3 + O2 <=> CH-CFCF3_p1 + HO2_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.02e+12,'cm^3/(mol*s)'), n=0, Ea=(57640,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4231, + label = "CH2CFCF3 + H <=> CH-CFCF3_p1 + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(16000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4232, + label = "CH2CFCF3 + OH <=> CH-CFCF3_p1 + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4233, + label = "CH2CFCF3 + O_rad <=> CH-CFCF3_p1 + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0.7, Ea=(15000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4234, + label = "CH2CFCF3 + CF3 <=> CH-CFCF3_p1 + CHF3_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(22000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4235, + label = "CH2CFCF3 + CH3_r3 <=> CH-CFCF3_p1 + CH4p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4236, + label = "CH2CFCF3 + F <=> CH-CFCF3_p1 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4237, + label = "F + CH2CO <=> HF + HCCO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 4238, + label = "C2H3 + CdC(F)C(F)F <=> C2H4_p23 + CdC(F)[C](F)F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00145419,'cm^3/(mol*s)'), n=4.5882, Ea=(7.26766,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.5797, dn = +|- 0.0600713, dEa = +|- 0.326906 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4239, + label = "H + C#CCF <=> H2_p + [C]#CCF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.03195e+09,'cm^3/(mol*s)'), n=1.89666, Ea=(127.092,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14416, dn = +|- 0.0176932, dEa = +|- 0.0962856 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4240, + label = "CF3 + OC(F)(F)C(F)F <=> CHF3_p23 + [O]C(F)(F)C(F)F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.221956,'cm^3/(mol*s)'), n=3.83707, Ea=(50.5919,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09963, dn = +|- 0.0124776, dEa = +|- 0.0679024 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4241, + label = "CH3_r3 + OCC(F)(F)F <=> CH4p + [O]CC(F)(F)F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.036242,'cm^3/(mol*s)'), n=4.0444, Ea=(24.2264,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.31744, dn = +|- 0.0362201, dEa = +|- 0.197108 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4242, + label = "C2H3 + FCdC(F)CF <=> C2H4_p23 + F[CH]C(F)dCF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00170263,'cm^3/(mol*s)'), n=4.42384, Ea=(5.45319,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.43559, dn = +|- 0.0475039, dEa = +|- 0.258514 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4243, + label = "H + OOCF <=> H2_p + [O]OCF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(16.0481,'cm^3/(mol*s)'), n=3.5703, Ea=(6.50348,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.95179, dn = +|- 0.0878602, dEa = +|- 0.478132 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4244, + label = "OH + CCC(F)(F)F <=> H2O_p + C[CH]C(F)(F)F", + degeneracy = 2.0, + kinetics = Arrhenius(A=(237.363,'cm^3/(mol*s)'), n=3.1867, Ea=(-2.25444,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05181, dn = +|- 0.0066358, dEa = +|- 0.0361118 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4245, + label = "CH2F + OC(F)F <=> CH3F_p23 + [O]C(F)F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(36.2752,'cm^3/(mol*s)'), n=3.02511, Ea=(57.2852,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.19682, dn = +|- 0.0236048, dEa = +|- 0.128457 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4246, + label = "CH3_r3 + CH3-CHF2 <=> CH4p + CHF2-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00429361,'cm^3/(mol*s)'), n=4.58308, Ea=(39.6833,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.89254, dn = +|- 0.0838101, dEa = +|- 0.456092 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4247, + label = "O_rad + CC(F)dC(F)F <=> OH_p23 + [CH2]C(F)dC(F)F", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7854.54,'cm^3/(mol*s)'), n=2.91646, Ea=(5.8362,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.35468, dn = +|- 0.0398826, dEa = +|- 0.21704 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4248, + label = "H + CH2CF2 <=> H2_p + CF2CH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.26551e+07,'cm^3/(mol*s)'), n=2.21834, Ea=(77.7042,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.19627, dn = +|- 0.0235446, dEa = +|- 0.128129 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4249, + label = "F + HOF <=> HF + [O]F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(24.5087,'cm^3/(mol*s)'), n=3.45285, Ea=(-1.77727,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.40988, dn = +|- 0.0451299, dEa = +|- 0.245595 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4250, + label = "CF3 + OCC(F)F <=> CHF3_p23 + [O]CC(F)F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.80818e-06,'cm^3/(mol*s)'), n=5.06357, Ea=(15.3898,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.94418, dn = +|- 0.0873465, dEa = +|- 0.475336 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4251, + label = "OH + CH2F-CF3 <=> H2O_p + CF3-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(57.6437,'cm^3/(mol*s)'), n=3.34674, Ea=(-0.29419,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.10849, dn = +|- 0.0135318, dEa = +|- 0.0736398 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4252, + label = "OH + FCOOF <=> H2O_p+ F[CH]OOF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(57.0131,'cm^3/(mol*s)'), n=3.29963, Ea=(-2.79105,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07407, dn = +|- 0.0093878, dEa = +|- 0.051088 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4253, + label = "F + FCCCF <=> HF + FC[CH]CF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.62837e+08,'cm^3/(mol*s)'), n=1.562, Ea=(5.5896,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.00176, dn = +|- 0.000230847, dEa = +|- 0.00125626 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4254, + label = "HO2_r3 + OC(F)F <=> H2O2_p23 + O[C](F)F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0657248,'cm^3/(mol*s)'), n=3.82471, Ea=(70.223,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06932, dn = +|- 0.008806, dEa = +|- 0.0479219 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4255, + label = "O2 + FC(F)(F)CC(F)(F)F <=> HO2_p23 + FC(F)(F)[CH]C(F)(F)F", + degeneracy = 2.0, + kinetics = Arrhenius(A=(247.777,'cm^3/(mol*s)'), n=3.51617, Ea=(238.008,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.15068, dn = +|- 0.01844, dEa = +|- 0.10035 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4256, + label = "C2H3 + CCdCF <=> C2H4_p23 + [CH2]CdCF", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00239554,'cm^3/(mol*s)'), n=4.34627, Ea=(7.68914,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.42026, dn = +|- 0.046093, dEa = +|- 0.250836 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4257, + label = "C2H3 + CCC(F)(F)F <=> C2H4_p23 + C[CH]C(F)(F)F", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000464756,'cm^3/(mol*s)'), n=4.56467, Ea=(14.7603,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.63614, dn = +|- 0.0646836, dEa = +|- 0.352006 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4258, + label = "OH + CHFO <=> H2O_p + CFO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(195.949,'cm^3/(mol*s)'), n=3.26314, Ea=(-0.299402,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09806, dn = +|- 0.0122904, dEa = +|- 0.066884 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4259, + label = "H + OdCC(F)F <=> H2_p + Od[C]C(F)F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2314.49,'cm^3/(mol*s)'), n=3.12993, Ea=(6.9308,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.64426, dn = +|- 0.0653338, dEa = +|- 0.355544 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4260, + label = "C2H3 + CC(O)(F)F <=> C2H4_p23 + [CH2]C(O)(F)F", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000325121,'cm^3/(mol*s)'), n=4.66352, Ea=(22.8022,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.77396, dn = +|- 0.0753087, dEa = +|- 0.409827 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4261, + label = "OH + CH2F-CHF2 <=> H2O_p + CHF2-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(138.495,'cm^3/(mol*s)'), n=3.18394, Ea=(-3.03197,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04981, dn = +|- 0.00638624, dEa = +|- 0.0347537 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 42610, + label = "C2H3 + CH2CF2 <=> C2H4_p23 + CF2CH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0194305,'cm^3/(mol*s)'), n=4.36635, Ea=(42.2986,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.46978, dn = +|- 0.0505965, dEa = +|- 0.275344 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4263, + label = "HO2_r3 + OC(F)(F)C(F)F_2 <=> H2O2_p23 + OC(F)(F)[C](F)F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000987207,'cm^3/(mol*s)'), n=4.41779, Ea=(69.72,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.33224, dn = +|- 0.0376882, dEa = +|- 0.205098 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4264, + label = "OH+ CCdOF <=> H2O_p + CH2CFO_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(15.7919,'cm^3/(mol*s)'), n=3.51589, Ea=(-1.45293,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.15329, dn = +|- 0.0187377, dEa = +|- 0.10197 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4265, + label = "O_rad + CdCCF <=> OH_p23 + Cd[C]CF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(34753.5,'cm^3/(mol*s)'), n=2.90875, Ea=(29.8942,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.29021, dn = +|- 0.0334763, dEa = +|- 0.182177 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4266, + label = "OH + CHF2-CHF2 <=> H2O_p + CHF2-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(126.476,'cm^3/(mol*s)'), n=3.32552, Ea=(-0.564114,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.107, dn = +|- 0.0133555, dEa = +|- 0.0726803 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4267, + label = "CH2F + CHFCF2 <=> CH3F_p23 + CF2CF_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.434877,'cm^3/(mol*s)'), n=3.90066, Ea=(74.9231,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.20255, dn = +|- 0.0242326, dEa = +|- 0.131873 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4268, + label = "C2H3 + OCOF <=> C2H4_p23 + O[CH]OF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00314351,'cm^3/(mol*s)'), n=4.36268, Ea=(3.93447,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.36842, dn = +|- 0.0412085, dEa = +|- 0.224255 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4269, + label = "CH2F + CdC(F)CF <=> CH3F_p23 + [CH]dC(F)CF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0163312,'cm^3/(mol*s)'), n=4.07764, Ea=(66.8225,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.28576, dn = +|- 0.0330219, dEa = +|- 0.179704 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4270, + label = "CH2F + CCdOF <=> CH3F_p23 + CH2CFO", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000425542,'cm^3/(mol*s)'), n=4.65506, Ea=(32.9957,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.93236, dn = +|- 0.0865453, dEa = +|- 0.470976 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4271, + label = "OH + CF3CHCH2 <=> H2O_p + CF3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.51382,'cm^3/(mol*s)'), n=3.79022, Ea=(5.02123,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.34327, dn = +|- 0.0387715, dEa = +|- 0.210993 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4272, + label = "O_rad + CCOF <=> OH_p23 + [CH2]COF", + degeneracy = 3.0, + kinetics = Arrhenius(A=(156.773,'cm^3/(mol*s)'), n=3.37863, Ea=(13.3746,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.64592, dn = +|- 0.0654666, dEa = +|- 0.356267 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4273, + label = "CH3_r3 + CH3-CF3 <=> CH4p + CF3-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0172839,'cm^3/(mol*s)'), n=4.53639, Ea=(39.4877,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.81853, dn = +|- 0.0785691, dEa = +|- 0.42757 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4274, + label = "OH + OdC(F)C(F)F <=> H2O_p + OdC(F)[C](F)F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(455.115,'cm^3/(mol*s)'), n=3.22754, Ea=(-0.81586,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07561, dn = +|- 0.00957565, dEa = +|- 0.0521103 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4275, + label = "CH2F + OCF <=> CH3F_p23 + [O]CF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0013923,'cm^3/(mol*s)'), n=4.25832, Ea=(22.5362,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.39616, dn = +|- 0.0438452, dEa = +|- 0.238604 kJ/mol"""), + rank = 10, + shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", +) + +entry( + index = 4276, + label = "H + H2O2 <=> H2 + HO2_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+07,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4277, + label = "O_rad + HO2_r12 <=> O2 + HO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4278, + label = "O_rad + H2O2 <=> HO2_r3 + HO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(4000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4279, + label = "H + CH2CO <=> [CH]DCDO_p3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4280, + label = "O_rad + CH2CO <=> [CH]DCDO_p3 + HO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4281, + label = "CH2CO + OH <=> [CH]DCDO_p3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4282, + label = "CH2F-CF3 + CFO_r3 => CF3-CHF + CHFO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4283, + label = "CH2F-CF3 + CH3-CF2 <=> CF3-CHF + CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 4284, + label = "CH2F-CF3 + CHF2-CH2 <=> CF3-CHF + CH3-CHF2", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) +entry( + index = 42611, + label = "O_rad + H2 <=> OH_p23 + H_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(45890,'cm^3/(mol*s)'), n=2.7, Ea=(6260,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is O + H2 <=> H + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: O + H2 <=> H + OH +""", +) + +entry( + index = 42612, + label = "OH + H2 <=> H2O_p + H_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.734e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is OH + H2 <=> H + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: OH + H2 <=> H + H2O +""", +) + +entry( + index = 42613, + label = "HO + OH <=> H2O_p + O_rad_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(39730,'cm^3/(mol*s)'), n=2.4, Ea=(-2110,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is OH + OH <=> O + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: OH + OH <=> O + H2O +""", +) + +entry( + index = 42614, + label = "O2 + H2 <=> HO2_p23 + H_p", + degeneracy = 4.0, + kinetics = Arrhenius(A=(591600,'cm^3/(mol*s)'), n=2.433, Ea=(53502,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is H2 + O2 <=> HO2 + H""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: H2 + O2 <=> HO2 + H +""", +) + +entry( + index = 42615, + label = "O_rad + HO2_r12 <=> OH_p23 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HO2 + O <=> OH + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HO2 + O <=> OH + O2 +""", +) + +entry( + index = 42616, + label = "H + H2O2 <=> H2_p + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.05e+06,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is H2O2 + H <=> HO2 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: H2O2 + H <=> HO2 + H2 +""", +) + +entry( + index = 42617, + label = "O_rad + H2O2 <=> OH_p23 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is H2O2 + O <=> OH + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: H2O2 + O <=> OH + HO2 +""", +) + +entry( + index = 42618, + label = "H + CH2-2 <=> H2_p + CH", + degeneracy = 2.0, + duplicate = True, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2* + H <=> CH + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2* + H <=> CH + H2 +""", +) + +entry( + index = 42619, + label = "H + CH2O <=> H2_p + CHO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=1.05, Ea=(3275,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2O + H <=> HCO + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2O + H <=> HCO + H2 +""", +) + +entry( + index = 42620, + label = "O_rad + CH2O <=> OH_p23 + CHO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2O + O <=> HCO + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2O + O <=> HCO + OH +""", +) + +entry( + index = 42621, + label = "OH + CH2O <=> H2O_p + CHO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.86e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2O + OH <=> HCO + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2O + OH <=> HCO + H2O +""", +) + +entry( + index = 42622, + label = "O2 + CH2O <=> HO2_p23 + CHO_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2O + O2 <=> HCO + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2O + O2 <=> HCO + HO2 +""", +) + +entry( + index = 42623, + label = "HO2_r3 + CH2O <=> H2O2-2 + CHO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(41100,'cm^3/(mol*s)'), n=2.5, Ea=(10205,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2O + HO2 <=> HCO + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2O + HO2 <=> HCO + H2O2 +""", +) + +entry( + index = 42624, + label = "CH3_r3 + HO2_r12 <=> CH4p + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH4 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3 + HO2 <=> CH4 + O2 +""", +) + +entry( + index = 42625, + label = "CH3_r3 + H2O2 <=> CH4p + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(24500,'cm^3/(mol*s)'), n=2.47, Ea=(5180,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3 + H2O2 <=> CH4 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3 + H2O2 <=> CH4 + HO2 +""", +) + +entry( + index = 42626, + label = "CH3_r3 + CH2O <=> CH4p + CHO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3 + CH2O <=> CH4 + HCO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3 + CH2O <=> CH4 + HCO +""", +) + +entry( + index = 42627, + label = "H + CH4b <=> H2_p + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10840,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH4 + H <=> CH3 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH4 + H <=> CH3 + H2 +""", +) + +entry( + index = 42628, + label = "O_rad + CH4b <=> OH_p23 + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH4 + O <=> CH3 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH4 + O <=> CH3 + OH +""", +) + +entry( + index = 42629, + label = "OH + CH4b <=> H2O_p + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3120,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH4 + OH <=> CH3 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH4 + OH <=> CH3 + H2O +""", +) + +entry( + index = 42630, + label = "C2H + CH4b <=> C2H2-2 + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH4 + C2H <=> C2H2 + CH3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH4 + C2H <=> C2H2 + CH3 +""", +) + +entry( + index = 42631, + label = "H + CH4O <=> H2_p + CH3O-3", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3OH + H <=> CH2OH + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3OH + H <=> CH2OH + H2 +""", +) + +entry( + index = 42632, + label = "H + CH4O-2 <=> H2_p + CH3O_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.2e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3OH + H <=> CH3O + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3OH + H <=> CH3O + H2 +""", +) + +entry( + index = 42633, + label = "O_rad + CH4O <=> OH_p23 + CH3O-3", + degeneracy = 3.0, + kinetics = Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3OH + O <=> CH2OH + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3OH + O <=> CH2OH + OH +""", +) + +entry( + index = 42634, + label = "O_rad + CH4O-2 <=> OH_p23 + CH3O_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.5, Ea=(5000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3OH + O <=> CH3O + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3OH + O <=> CH3O + OH +""", +) + +entry( + index = 42635, + label = "OH + CH4O <=> H2O_p + CH3O-3", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.44e+06,'cm^3/(mol*s)'), n=2, Ea=(-840,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3OH + OH <=> CH2OH + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3OH + OH <=> CH2OH + H2O +""", +) + +entry( + index = 42636, + label = "OH + CH4O-2 <=> H2O_p + CH3O_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.3e+06,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3OH + OH <=> CH3O + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3OH + OH <=> CH3O + H2O +""", +) + +entry( + index = 42637, + label = "CH3_r3 + CH4O <=> CH4p + CH3O-3", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3OH + CH3 <=> CH2OH + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3OH + CH3 <=> CH2OH + CH4 +""", +) + +entry( + index = 42638, + label = "CH3_r3 + CH4O-2 <=> CH4p + CH3O_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3OH + CH3 <=> CH3O + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3OH + CH3 <=> CH3O + CH4 +""", +) + +entry( + index = 42639, + label = "C2H + H2 <=> C2H2-2 + H_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(490000,'cm^3/(mol*s)'), n=2.5, Ea=(560,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H + H2 <=> H + C2H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H + H2 <=> H + C2H2 +""", +) + +entry( + index = 42640, + label = "OH + C2HO <=> H2O_p + C2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HCCO + OH <=> C2O + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HCCO + OH <=> C2O + H2O +""", +) + +entry( + index = 42641, + label = "O_rad + C2H2 <=> OH_p23 + C2H-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.41, Ea=(28950,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H2 + O <=> C2H + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H2 + O <=> C2H + OH +""", +) + +entry( + index = 42642, + label = "OH + C2H2 <=> H2O_p + C2H-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.37e+07,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H2 + OH <=> C2H + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H2 + OH <=> C2H + H2O +""", +) + +entry( + index = 42643, + label = "H + CH2CO <=> H2_p + HCCO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CO + H <=> HCCO + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2CO + H <=> HCCO + H2 +""", +) + +entry( + index = 42644, + label = "O_rad + CH2CO <=> OH_p23 + HCCO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CO + O <=> HCCO + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2CO + O <=> HCCO + OH +""", +) + +entry( + index = 42645, + label = "OH + CH2CO <=> H2O_p + HCCO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CO + OH <=> HCCO + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2CO + OH <=> HCCO + H2O +""", +) + +entry( + index = 42647, + label = "C2H3 + H2O2 <=> C2H4_p23 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3 + H2O2 <=> C2H4 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H3 + H2O2 <=> C2H4 + HO2 +""", +) + +entry( + index = 42648, + label = "C2H3O + H2O2 <=> C2H4O-3 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CO + H2O2 <=> CH3CHO + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CO + H2O2 <=> CH3CHO + HO2 +""", +) + +entry( + index = 42649, + label = "H + C2H4O <=> H2_p + C2H3O-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHO + H <=> CH3CO + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHO + H <=> CH3CO + H2 +""", +) + +entry( + index = 42650, + label = "O_rad + C2H4O <=> OH_p23 + C2H3O-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHO + O <=> CH3CO + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHO + O <=> CH3CO + OH +""", +) + +entry( + index = 42651, + label = "OH + C2H4O <=> H2O_p + C2H3O-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHO + OH <=> CH3CO + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHO + OH <=> CH3CO + H2O +""", +) + +entry( + index = 42652, + label = "CH3_r3 + C2H4O <=> CH4p + C2H3O-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHO + CH3 <=> CH3CO + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHO + CH3 <=> CH3CO + CH4 +""", +) + +entry( + index = 42653, + label = "O2 + C2H4O <=> HO2_p23 + C2H3O-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(39100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHO + O2 <=> CH3CO + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHO + O2 <=> CH3CO + HO2 +""", +) + +entry( + index = 42654, + label = "H + C2H4O-4 <=> H2_p + C2H3O-5", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> CH2OCH + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2OCH2 + H <=> CH2OCH + H2 +""", +) + +entry( + index = 42655, + label = "O_rad + C2H4O-4 <=> OH_p23 + C2H3O-5", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.91e+12,'cm^3/(mol*s)'), n=0, Ea=(5250,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2OCH2 + O <=> CH2OCH + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2OCH2 + O <=> CH2OCH + OH +""", +) + +entry( + index = 42656, + label = "OH + C2H4O-4 <=> H2O_p + C2H3O-5", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.78e+13,'cm^3/(mol*s)'), n=0, Ea=(3610,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2OCH2 + OH <=> CH2OCH + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2OCH2 + OH <=> CH2OCH + H2O +""", +) + +entry( + index = 42657, + label = "CH3_r3 + C2H4O-4 <=> CH4p + C2H3O-5", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.07e+12,'cm^3/(mol*s)'), n=0, Ea=(11830,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2OCH2 + CH3 <=> CH2OCH + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2OCH2 + CH3 <=> CH2OCH + CH4 +""", +) + +entry( + index = 42658, + label = "H + C2H4 <=> H2_p + CHCH2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(5.07e+07,'cm^3/(mol*s)'), n=1.9, Ea=(12950,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H4 + H <=> C2H3 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H4 + H <=> C2H3 + H2 +""", +) + +entry( + index = 42659, + label = "O_rad + C2H4 <=> OH_p23 + CHCH2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(4.158e+07,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H4 + O <=> C2H3 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H4 + O <=> C2H3 + OH +""", +) + +entry( + index = 42660, + label = "OH + C2H4 <=> H2O_p + CHCH2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.335e+07,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H4 + OH <=> C2H3 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H4 + OH <=> C2H3 + H2O +""", +) + +entry( + index = 42661, + label = "CH3_r3 + C2H4 <=> CH4p + CHCH2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(227000,'cm^3/(mol*s)'), n=2, Ea=(9200,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H4 + CH3 <=> C2H3 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H4 + CH3 <=> C2H3 + CH4 +""", +) + +entry( + index = 42662, + label = "O2 + C2H4 <=> HO2_p23 + CHCH2", + degeneracy = 8.0, + kinetics = Arrhenius(A=(4.22e+13,'cm^3/(mol*s)'), n=0, Ea=(60800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H4 + O2 <=> C2H3 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H4 + O2 <=> C2H3 + HO2 +""", +) + +entry( + index = 42663, + label = "C2H5 + HO2_r12 <=> C2H6-2 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> C2H6 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5 + HO2 <=> C2H6 + O2 +""", +) + +entry( + index = 42664, + label = "C2H5 + H2O2 <=> C2H6-2 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.7e+09,'cm^3/(mol*s)'), n=0, Ea=(974,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5 + H2O2 <=> C2H6 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5 + H2O2 <=> C2H6 + HO2 +""", +) + +entry( + index = 42665, + label = "O_rad + C2H6 <=> OH_p23 + C2H5b", + degeneracy = 6.0, + kinetics = Arrhenius(A=(8.98e+07,'cm^3/(mol*s)'), n=1.92, Ea=(5690,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H6 + O <=> C2H5 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H6 + O <=> C2H5 + OH +""", +) + +entry( + index = 42666, + label = "OH + C2H6 <=> H2O_p + C2H5b", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.54e+06,'cm^3/(mol*s)'), n=2.12, Ea=(870,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H6 + OH <=> C2H5 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H6 + OH <=> C2H5 + H2O +""", +) + +entry( + index = 42667, + label = "CH3_r3 + C2H6 <=> CH4p + C2H5b", + degeneracy = 6.0, + kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H6 + CH3 <=> C2H5 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H6 + CH3 <=> C2H5 + CH4 +""", +) + +entry( + index = 42668, + label = "C3H3 + HO2_r12 <=> C3H4-2 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> aC3H4 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H3 + HO2 <=> aC3H4 + O2 +""", +) + +entry( + index = 42669, + label = "C3H3-2 + HO2_r12 <=> C3H4-3 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> pC3H4 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H3 + HO2 <=> pC3H4 + O2 +""", +) + +entry( + index = 42670, + label = "H + C3H4-1 <=> H2_p + CH2CCH", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is aC3H4 + H <=> C3H3 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: aC3H4 + H <=> C3H3 + H2 +""", +) + +entry( + index = 42671, + label = "OH + C3H4-1 <=> H2O_p + CH2CCH", + degeneracy = 4.0, + kinetics = Arrhenius(A=(5.3e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is aC3H4 + OH <=> C3H3 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: aC3H4 + OH <=> C3H3 + H2O +""", +) + +entry( + index = 42672, + label = "CH3_r3 + C3H4-1 <=> CH4p + CH2CCH", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is aC3H4 + CH3 <=> C3H3 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: aC3H4 + CH3 <=> C3H3 + CH4 +""", +) + +entry( + index = 42673, + label = "C2H + C3H4-1 <=> C2H2-2 + CH2CCH", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is aC3H4 + C2H <=> C2H2 + C3H3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: aC3H4 + C2H <=> C2H2 + C3H3 +""", +) + +entry( + index = 42674, + label = "H + C3H4 <=> H2_p + C3H3-2_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is pC3H4 + H <=> C3H3 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: pC3H4 + H <=> C3H3 + H2 +""", +) + +entry( + index = 42675, + label = "C3H3 + C3H4 <=> C3H4-2 + C3H3-2_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is pC3H4 + C3H3 <=> aC3H4 + C3H3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: pC3H4 + C3H3 <=> aC3H4 + C3H3 +""", +) + +entry( + index = 42676, + label = "OH + C3H4 <=> H2O_p + C3H3-2_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is pC3H4 + OH <=> C3H3 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: pC3H4 + OH <=> C3H3 + H2O +""", +) + +entry( + index = 42677, + label = "C2H + C3H4 <=> C2H2-2 + C3H3-2_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is pC3H4 + C2H <=> C2H2 + C3H3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: pC3H4 + C2H <=> C2H2 + C3H3 +""", +) + +entry( + index = 42678, + label = "CH3_r3 + C3H4 <=> CH4p + C3H3-2_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is pC3H4 + CH3 <=> C3H3 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: pC3H4 + CH3 <=> C3H3 + CH4 +""", +) + +entry( + index = 42679, + label = "C3H5 + HO2_r12 <=> C3H6-5 + O2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.66e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is aC3H5 + HO2 <=> C3H6 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: aC3H5 + HO2 <=> C3H6 + O2 +""", +) + +entry( + index = 42680, + label = "H + C3H6 <=> H2_p + CH2CHCH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H6 + H <=> aC3H5 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H6 + H <=> aC3H5 + H2 +""", +) + +entry( + index = 42681, + label = "H + C3H6-2 <=> H2_p + C3H5-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(400000,'cm^3/(mol*s)'), n=2.5, Ea=(9790,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H6 + H <=> CH3CCH2 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H6 + H <=> CH3CCH2 + H2 +""", +) + +entry( + index = 42682, + label = "H + C3H6-3 <=> H2_p + vC3H5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(804000,'cm^3/(mol*s)'), n=2.5, Ea=(12283,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H6 + H <=> CH3CHCH + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H6 + H <=> CH3CHCH + H2 +""", +) + +entry( + index = 42683, + label = "O_rad + C3H6 <=> OH_p23 + CH2CHCH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H6 + O <=> aC3H5 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H6 + O <=> aC3H5 + OH +""", +) + +entry( + index = 42684, + label = "O_rad + C3H6-2 <=> OH_p23 + C3H5-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0.7, Ea=(7630,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H6 + O <=> CH3CCH2 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H6 + O <=> CH3CCH2 + OH +""", +) + +entry( + index = 42685, + label = "O_rad + C3H6-3 <=> OH_p23 + vC3H5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.21e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8960,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H6 + O <=> CH3CHCH + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H6 + O <=> CH3CHCH + OH +""", +) + +entry( + index = 42686, + label = "OH + C3H6 <=> H2O_p + CH2CHCH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H6 + OH <=> aC3H5 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H6 + OH <=> aC3H5 + H2O +""", +) + +entry( + index = 42687, + label = "OH + C3H6-2 <=> H2O_p + C3H5-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+06,'cm^3/(mol*s)'), n=2, Ea=(1450,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H6 + OH <=> CH3CCH2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H6 + OH <=> CH3CCH2 + H2O +""", +) + +entry( + index = 42688, + label = "OH + C3H6-3 <=> H2O_p + vC3H5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.14e+06,'cm^3/(mol*s)'), n=2, Ea=(2778,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H6 + OH <=> CH3CHCH + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H6 + OH <=> CH3CHCH + H2O +""", +) + +entry( + index = 42689, + label = "HO2_r3 + C3H6 <=> H2O2-2 + CH2CHCH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H6 + HO2 <=> aC3H5 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H6 + HO2 <=> aC3H5 + H2O2 +""", +) + +entry( + index = 42690, + label = "CH3_r3 + C3H6 <=> CH4p + CH2CHCH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.2,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> aC3H5 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H6 + CH3 <=> aC3H5 + CH4 +""", +) + +entry( + index = 42691, + label = "CH3_r3 + C3H6-2 <=> CH4p + C3H5-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.84,'cm^3/(mol*s)'), n=3.5, Ea=(11660,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> CH3CCH2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H6 + CH3 <=> CH3CCH2 + CH4 +""", +) + +entry( + index = 42692, + label = "CH3_r3 + C3H6-3 <=> CH4p + vC3H5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.5, Ea=(12848,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> CH3CHCH + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H6 + CH3 <=> CH3CHCH + CH4 +""", +) + +entry( + index = 42693, + label = "CH3_r3 + C3H4O <=> CH4p + C3H3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3CHO + CH3 <=> CH2CHCO + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H3CHO + CH3 <=> CH2CHCO + CH4 +""", +) + +entry( + index = 42694, + label = "H + C3H8b <=> H2_p + CH2CH2CH3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + H <=> H2 + nC3H7""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + H <=> H2 + nC3H7 +""", +) + +entry( + index = 42695, + label = "H + C3H8 <=> H2_p + CH3CHCH3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + H <=> H2 + iC3H7""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + H <=> H2 + iC3H7 +""", +) + +entry( + index = 42696, + label = "O_rad + C3H8b <=> OH_p23 + CH2CH2CH3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + O <=> nC3H7 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + O <=> nC3H7 + OH +""", +) + +entry( + index = 42697, + label = "O_rad + C3H8 <=> OH_p23 + CH3CHCH3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.71, Ea=(2106,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + O <=> iC3H7 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + O <=> iC3H7 + OH +""", +) + +entry( + index = 42698, + label = "OH + C3H8b <=> H2O_p + CH2CH2CH3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1400,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + OH <=> nC3H7 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + OH <=> nC3H7 + H2O +""", +) + +entry( + index = 42699, + label = "OH + C3H8 <=> H2O_p + CH3CHCH3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2.39, Ea=(393,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + OH <=> iC3H7 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + OH <=> iC3H7 + H2O +""", +) + +entry( + index = 42700, + label = "O2 + C3H8b <=> HO2_p23 + CH2CH2CH3", + degeneracy = 12.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + O2 <=> nC3H7 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + O2 <=> nC3H7 + HO2 +""", +) + +entry( + index = 42701, + label = "O2 + C3H8 <=> HO2_p23 + CH3CHCH3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + O2 <=> iC3H7 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + O2 <=> iC3H7 + HO2 +""", +) + +entry( + index = 42702, + label = "HO2_r3 + C3H8b <=> H2O2-2 + CH2CH2CH3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + HO2 <=> nC3H7 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + HO2 <=> nC3H7 + H2O2 +""", +) + +entry( + index = 42703, + label = "HO2_r3 + C3H8 <=> H2O2-2 + CH3CHCH3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9640,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + HO2 <=> iC3H7 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + HO2 <=> iC3H7 + H2O2 +""", +) + +entry( + index = 42704, + label = "CH3_r3 + C3H8b <=> CH4p + CH2CH2CH3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + CH3 <=> CH4 + nC3H7""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + CH3 <=> CH4 + nC3H7 +""", +) + +entry( + index = 42705, + label = "CH3_r3 + C3H8 <=> CH4p + CH3CHCH3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.51,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + CH3 <=> CH4 + iC3H7""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + CH3 <=> CH4 + iC3H7 +""", +) + +entry( + index = 42706, + label = "H + C4H4-2 <=> H2_p + C4H3-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H4 + H <=> nC4H3 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H4 + H <=> nC4H3 + H2 +""", +) + +entry( + index = 42707, + label = "H + C4H4 <=> H2_p + C4H3_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(333000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H4 + H <=> iC4H3 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H4 + H <=> iC4H3 + H2 +""", +) + +entry( + index = 42708, + label = "OH + C4H4-2 <=> H2O_p + C4H3-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.1e+07,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H4 + OH <=> nC4H3 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H4 + OH <=> nC4H3 + H2O +""", +) + +entry( + index = 42709, + label = "OH + C4H4 <=> H2O_p + C4H3_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.55e+07,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H4 + OH <=> iC4H3 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H4 + OH <=> iC4H3 + H2O +""", +) + +entry( + index = 42710, + label = "C4H5 + H2O2 <=> C4H6-6 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is nC4H5 + H2O2 <=> C4H6 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: nC4H5 + H2O2 <=> C4H6 + HO2 +""", +) + +entry( + index = 42711, + label = "C4H5 + HO2_r12 <=> C4H6-6 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is nC4H5 + HO2 <=> C4H6 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: nC4H5 + HO2 <=> C4H6 + O2 +""", +) + +entry( + index = 42712, + label = "C4H5-3 + HO2_r12 <=> C4H6-7 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H5 + HO2 <=> C4H6 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H5 + HO2 <=> C4H6 + O2 +""", +) + +entry( + index = 42713, + label = "C4H5-3 + H2O2 <=> C4H6-7 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H5 + H2O2 <=> C4H6 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H5 + H2O2 <=> C4H6 + HO2 +""", +) + +entry( + index = 42714, + label = "H + C4H6-3 <=> H2_p + C4H5-6", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6 + H <=> nC4H5 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6 + H <=> nC4H5 + H2 +""", +) + +entry( + index = 42715, + label = "H + C4H6-4 <=> H2_p + C4H5-7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6 + H <=> iC4H5 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6 + H <=> iC4H5 + H2 +""", +) + +entry( + index = 42716, + label = "O_rad + C4H6-3 <=> OH_p23 + C4H5-6", + degeneracy = 4.0, + kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6 + O <=> nC4H5 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6 + O <=> nC4H5 + OH +""", +) + +entry( + index = 42717, + label = "O_rad + C4H6-4 <=> OH_p23 + C4H5-7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6 + O <=> iC4H5 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6 + O <=> iC4H5 + OH +""", +) + +entry( + index = 42718, + label = "OH + C4H6-3 <=> H2O_p + C4H5-6", + degeneracy = 4.0, + kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6 + OH <=> nC4H5 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6 + OH <=> nC4H5 + H2O +""", +) + +entry( + index = 42719, + label = "OH + C4H6-4 <=> H2O_p + C4H5-7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6 + OH <=> iC4H5 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6 + OH <=> iC4H5 + H2O +""", +) + +entry( + index = 42720, + label = "CH3_r3 + C4H6-3 <=> CH4p + C4H5-6", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6 + CH3 <=> nC4H5 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6 + CH3 <=> nC4H5 + CH4 +""", +) + +entry( + index = 42721, + label = "CH3_r3 + C4H6-4 <=> CH4p + C4H5-7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6 + CH3 <=> iC4H5 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6 + CH3 <=> iC4H5 + CH4 +""", +) + +entry( + index = 42722, + label = "C2H3 + C4H6-3 <=> C2H4_p23 + C4H5-6", + degeneracy = 4.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> nC4H5 + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6 + C2H3 <=> nC4H5 + C2H4 +""", +) + +entry( + index = 42723, + label = "C2H3 + C4H6-4 <=> C2H4_p23 + C4H5-7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> iC4H5 + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6 + C2H3 <=> iC4H5 + C2H4 +""", +) + +entry( + index = 42724, + label = "C3H3 + C4H6-3 <=> C3H4-2 + C4H5-6", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6 + C3H3 <=> nC4H5 + aC3H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6 + C3H3 <=> nC4H5 + aC3H4 +""", +) + +entry( + index = 42725, + label = "C3H3 + C4H6-4 <=> C3H4-2 + C4H5-7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6 + C3H3 <=> iC4H5 + aC3H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6 + C3H3 <=> iC4H5 + aC3H4 +""", +) + +entry( + index = 42726, + label = "C3H5 + C4H6-3 <=> C3H6-5 + C4H5-6", + degeneracy = 8.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6 + aC3H5 <=> nC4H5 + C3H6""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6 + aC3H5 <=> nC4H5 + C3H6 +""", +) + +entry( + index = 42727, + label = "C3H5 + C4H6-4 <=> C3H6-5 + C4H5-7", + degeneracy = 4.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6 + aC3H5 <=> iC4H5 + C3H6""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6 + aC3H5 <=> iC4H5 + C3H6 +""", +) + +entry( + index = 42728, + label = "H + C4H6-8 <=> H2_p + C4H5-8", + degeneracy = 3.0, + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H612 + H <=> iC4H5 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H612 + H <=> iC4H5 + H2 +""", +) + +entry( + index = 42729, + label = "CH3_r3 + C4H6-8 <=> CH4p + C4H5-8", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H612 + CH3 <=> iC4H5 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H612 + CH3 <=> iC4H5 + CH4 +""", +) + +entry( + index = 42730, + label = "O_rad + C4H6-8 <=> OH_p23 + C4H5-8", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H612 + O <=> iC4H5 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H612 + O <=> iC4H5 + OH +""", +) + +entry( + index = 42731, + label = "OH + C4H6-8 <=> H2O_p + C4H5-8", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H612 + OH <=> iC4H5 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H612 + OH <=> iC4H5 + H2O +""", +) + +entry( + index = 42732, + label = "H + C4H6-2 <=> H2_p + C4H5-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6-2 + H <=> C4H5-2 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6-2 + H <=> C4H5-2 + H2 +""", +) + +entry( + index = 42733, + label = "CH3_r3 + C4H6-2 <=> CH4p + C4H5-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.4e+14,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6-2 + CH3 <=> C4H5-2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6-2 + CH3 <=> C4H5-2 + CH4 +""", +) + +entry( + index = 42734, + label = "H + C4H6O <=> H2_p + C4H5O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH2CHCHCHO + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHCHCHO + H <=> CH2CHCHCHO + H2 +""", +) + +entry( + index = 42735, + label = "H + C4H6O-2 <=> H2_p + C4H5O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(100000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH3CHCHCO + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHCHCHO + H <=> CH3CHCHCO + H2 +""", +) + +entry( + index = 42736, + label = "CH3_r3 + C4H6O <=> CH4p + C4H5O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4 +""", +) + +entry( + index = 42737, + label = "CH3_r3 + C4H6O-2 <=> CH4p + C4H5O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4 +""", +) + +entry( + index = 42738, + label = "C2H3 + C4H6O <=> C2H4_p23 + C4H5O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4 +""", +) + +entry( + index = 42739, + label = "C2H3 + C4H6O-2 <=> C2H4_p23 + C4H5O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.11,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4 +""", +) + +entry( + index = 42740, + label = "H + C4H8-7 <=> H2_p + pC4H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(650000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H81 + H <=> C4H7 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H81 + H <=> C4H7 + H2 +""", +) + +entry( + index = 42741, + label = "OH + C4H8-7 <=> H2O_p + pC4H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(700,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H81 + OH <=> C4H7 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H81 + OH <=> C4H7 + H2O +""", +) + +entry( + index = 42742, + label = "O2 + C4H8-7 <=> HO2_p23 + pC4H7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H81 + O2 <=> C4H7 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H81 + O2 <=> C4H7 + HO2 +""", +) + +entry( + index = 42743, + label = "HO2_r3 + C4H8-7 <=> H2O2-2 + pC4H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H81 + HO2 <=> C4H7 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H81 + HO2 <=> C4H7 + H2O2 +""", +) + +entry( + index = 42744, + label = "CH3_r3 + C4H8-7 <=> CH4p + pC4H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.45,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H81 + CH3 <=> C4H7 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H81 + CH3 <=> C4H7 + CH4 +""", +) + +entry( + index = 42745, + label = "H + C4H8 <=> H2_p + C4H7-7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H8 + H <=> iC4H7 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H8 + H <=> iC4H7 + H2 +""", +) + +entry( + index = 42746, + label = "O_rad + C4H8 <=> OH_p23 + C4H7-7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(290000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H8 + O <=> iC4H7 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H8 + O <=> iC4H7 + OH +""", +) + +entry( + index = 42747, + label = "OH + C4H8 <=> H2O_p + C4H7-7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H8 + OH <=> iC4H7 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H8 + OH <=> iC4H7 + H2O +""", +) + +entry( + index = 42748, + label = "HO2_r3 + C4H8 <=> H2O2-2 + C4H7-7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H8 + HO2 <=> iC4H7 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H8 + HO2 <=> iC4H7 + H2O2 +""", +) + +entry( + index = 42749, + label = "O2 + C4H8 <=> HO2_p23 + C4H7-7", + degeneracy = 12.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H8 + O2 <=> iC4H7 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H8 + O2 <=> iC4H7 + HO2 +""", +) + +entry( + index = 42750, + label = "CH3_r3 + C4H8 <=> CH4p + C4H7-7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.91,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H8 + CH3 <=> iC4H7 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H8 + CH3 <=> iC4H7 + CH4 +""", +) + +entry( + index = 42751, + label = "H + C4H10 <=> H2_p + pC4H9", + degeneracy = 6.0, + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H10 + H <=> pC4H9 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H10 + H <=> pC4H9 + H2 +""", +) + +entry( + index = 42752, + label = "H + C4H10b <=> H2_p + CH3CHCH2CH3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H10 + H <=> sC4H9 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H10 + H <=> sC4H9 + H2 +""", +) + +entry( + index = 42753, + label = "O_rad + C4H10 <=> OH_p23 + pC4H9", + degeneracy = 6.0, + kinetics = Arrhenius(A=(4.9e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H10 + O <=> pC4H9 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H10 + O <=> pC4H9 + OH +""", +) + +entry( + index = 42754, + label = "O_rad + C4H10b <=> OH_p23 + CH3CHCH2CH3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.6, Ea=(2580,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H10 + O <=> sC4H9 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H10 + O <=> sC4H9 + OH +""", +) + +entry( + index = 42755, + label = "OH + C4H10 <=> H2O_p + pC4H9", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.8, Ea=(954,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H10 + OH <=> pC4H9 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H10 + OH <=> pC4H9 + H2O +""", +) + +entry( + index = 42756, + label = "OH + C4H10b <=> H2O_p + CH3CHCH2CH3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(5.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-596,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H10 + OH <=> sC4H9 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H10 + OH <=> sC4H9 + H2O +""", +) + +entry( + index = 42757, + label = "O2 + C4H10 <=> HO2_p23 + pC4H9", + degeneracy = 12.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H10 + O2 <=> pC4H9 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H10 + O2 <=> pC4H9 + HO2 +""", +) + +entry( + index = 42758, + label = "O2 + C4H10b <=> HO2_p23 + CH3CHCH2CH3", + degeneracy = 8.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H10 + O2 <=> sC4H9 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H10 + O2 <=> sC4H9 + HO2 +""", +) + +entry( + index = 42759, + label = "HO2_r3 + C4H10 <=> H2O2-2 + pC4H9", + degeneracy = 6.0, + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H10 + HO2 <=> pC4H9 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H10 + HO2 <=> pC4H9 + H2O2 +""", +) + +entry( + index = 42760, + label = "HO2_r3 + C4H10b <=> H2O2-2 + CH3CHCH2CH3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H10 + HO2 <=> sC4H9 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H10 + HO2 <=> sC4H9 + H2O2 +""", +) + +entry( + index = 42761, + label = "CH3_r3 + C4H10 <=> CH4p + pC4H9", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H10 + CH3 <=> pC4H9 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H10 + CH3 <=> pC4H9 + CH4 +""", +) + +entry( + index = 42762, + label = "CH3_r3 + C4H10b <=> CH4p + CH3CHCH2CH3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H10 + CH3 <=> sC4H9 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H10 + CH3 <=> sC4H9 + CH4 +""", +) + +entry( + index = 42763, + label = "H + iC4H10 <=> H2_p + ipC4H9", + degeneracy = 9.0, + kinetics = Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H10 + H <=> iC4H9 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H10 + H <=> iC4H9 + H2 +""", +) + +entry( + index = 42764, + label = "H + iC4H10b <=> H2_p + tC4H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(600000,'cm^3/(mol*s)'), n=2.4, Ea=(2580,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H10 + H <=> tC4H9 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H10 + H <=> tC4H9 + H2 +""", +) + +entry( + index = 42765, + label = "O_rad + iC4H10 <=> OH_p23 + ipC4H9", + degeneracy = 9.0, + kinetics = Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H10 + O <=> iC4H9 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H10 + O <=> iC4H9 + OH +""", +) + +entry( + index = 42766, + label = "O_rad + iC4H10b <=> OH_p23 + tC4H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.5, Ea=(1110,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H10 + O <=> tC4H9 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H10 + O <=> tC4H9 + OH +""", +) + +entry( + index = 42767, + label = "OH + iC4H10 <=> H2O_p + ipC4H9", + degeneracy = 9.0, + kinetics = Arrhenius(A=(2.3e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H10 + OH <=> iC4H9 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H10 + OH <=> iC4H9 + H2O +""", +) + +entry( + index = 42768, + label = "OH + iC4H10b <=> H2O_p + tC4H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.73e+10,'cm^3/(mol*s)'), n=0.51, Ea=(64,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H10 + OH <=> tC4H9 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H10 + OH <=> tC4H9 + H2O +""", +) + +entry( + index = 42769, + label = "HO2_r3 + iC4H10 <=> H2O2-2 + ipC4H9", + degeneracy = 9.0, + kinetics = Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H10 + HO2 <=> iC4H9 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H10 + HO2 <=> iC4H9 + H2O2 +""", +) + +entry( + index = 42770, + label = "HO2_r3 + iC4H10b <=> H2O2-2 + tC4H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3600,'cm^3/(mol*s)'), n=2.55, Ea=(10500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H10 + HO2 <=> tC4H9 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H10 + HO2 <=> tC4H9 + H2O2 +""", +) + +entry( + index = 42771, + label = "O2 + iC4H10 <=> HO2_p23 + ipC4H9", + degeneracy = 18.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H10 + O2 <=> iC4H9 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H10 + O2 <=> iC4H9 + HO2 +""", +) + +entry( + index = 42772, + label = "O2 + iC4H10b <=> HO2_p23 + tC4H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H10 + O2 <=> tC4H9 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H10 + O2 <=> tC4H9 + HO2 +""", +) + +entry( + index = 42773, + label = "CH3_r3 + iC4H10 <=> CH4p + ipC4H9", + degeneracy = 9.0, + kinetics = Arrhenius(A=(1.36,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H10 + CH3 <=> iC4H9 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H10 + CH3 <=> iC4H9 + CH4 +""", +) + +entry( + index = 42774, + label = "CH3_r3 + iC4H10b <=> CH4p + tC4H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.9,'cm^3/(mol*s)'), n=3.46, Ea=(4600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H10 + CH3 <=> tC4H9 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H10 + CH3 <=> tC4H9 + CH4 +""", +) + +entry( + index = 42775, + label = "H + C6H4 <=> H2_p + C6H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is l-C6H4 + H <=> C6H3 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: l-C6H4 + H <=> C6H3 + H2 +""", +) + +entry( + index = 42776, + label = "OH + C6H4 <=> H2O_p + C6H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is l-C6H4 + OH <=> C6H3 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: l-C6H4 + OH <=> C6H3 + H2O +""", +) + +entry( + index = 42777, + label = "O2 + C7H8 <=> HO2_p23 + C7H7_p", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(42992,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CH3 + O2 <=> C6H5CH2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CH3 + O2 <=> C6H5CH2 + HO2 +""", +) + +entry( + index = 42778, + label = "OH + C7H8 <=> H2O_p + C7H7_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.62e+13,'cm^3/(mol*s)'), n=0, Ea=(2770,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CH3 + OH <=> C6H5CH2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CH3 + OH <=> C6H5CH2 + H2O +""", +) + +entry( + index = 42779, + label = "OH + C7H8-4 <=> H2O_p + C7H7-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.333e+08,'cm^3/(mol*s)'), n=1.42, Ea=(1450,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CH3 + OH <=> C6H4CH3 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CH3 + OH <=> C6H4CH3 + H2O +""", +) + +entry( + index = 42780, + label = "H + C7H8 <=> H2_p + C7H7_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.259e+14,'cm^3/(mol*s)'), n=0, Ea=(8359,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CH3 + H <=> C6H5CH2 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CH3 + H <=> C6H5CH2 + H2 +""", +) + +entry( + index = 42781, + label = "CH3_r3 + C7H8 <=> CH4p + C7H7_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.16e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CH3 + CH3 <=> C6H5CH2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CH3 + CH3 <=> C6H5CH2 + CH4 +""", +) + +entry( + index = 42782, + label = "C6H5 + C7H8 <=> C6H6-3 + C7H7_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CH3 + C6H5 <=> C6H5CH2 + C6H6""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CH3 + C6H5 <=> C6H5CH2 + C6H6 +""", +) + +entry( + index = 42783, + label = "HO2_r3 + C7H8 <=> H2O2-2 + C7H7_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.975e+11,'cm^3/(mol*s)'), n=0, Ea=(14069,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CH3 + HO2 <=> C6H5CH2 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CH3 + HO2 <=> C6H5CH2 + H2O2 +""", +) + +entry( + index = 42784, + label = "HO2_r3 + C7H8-4 <=> H2O2-2 + C7H7-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(28810,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CH3 + HO2 <=> C6H4CH3 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CH3 + HO2 <=> C6H4CH3 + H2O2 +""", +) + +entry( + index = 42785, + label = "C7H7 + C6H6O <=> C7H8-5 + C6H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CH2 + C6H5OH <=> C6H5CH3 + C6H5O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CH2 + C6H5OH <=> C6H5CH3 + C6H5O +""", +) + +entry( + index = 42786, + label = "C7H7 + C7H8O <=> C7H8-5 + C7H7O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CH2 + HOC6H4CH3 <=> C6H5CH3 + OC6H4CH3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CH2 + HOC6H4CH3 <=> C6H5CH3 + OC6H4CH3 +""", +) + +entry( + index = 42787, + label = "O2 + C7H6O <=> HO2_p23 + C7H5O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(38950,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CHO + O2 <=> C6H5CO + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CHO + O2 <=> C6H5CO + HO2 +""", +) + +entry( + index = 42788, + label = "OH + C7H6O <=> H2O_p + C7H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CHO + OH <=> C6H5CO + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CHO + OH <=> C6H5CO + H2O +""", +) + +entry( + index = 42789, + label = "H + C7H6O <=> H2_p + C7H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CHO + H <=> C6H5CO + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CHO + H <=> C6H5CO + H2 +""", +) + +entry( + index = 42790, + label = "O_rad + C7H6O <=> OH_p23 + C7H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CHO + O <=> C6H5CO + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CHO + O <=> C6H5CO + OH +""", +) + +entry( + index = 42791, + label = "C7H7 + C7H6O <=> C7H8-5 + C7H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CHO + C6H5CH2 <=> C6H5CO + C6H5CH3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CHO + C6H5CH2 <=> C6H5CO + C6H5CH3 +""", +) + +entry( + index = 42792, + label = "CH3_r3 + C7H6O <=> CH4p + C7H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CHO + CH3 <=> C6H5CO + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CHO + CH3 <=> C6H5CO + CH4 +""", +) + +entry( + index = 42793, + label = "C6H5 + C7H6O <=> C6H6-3 + C7H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CHO + C6H5 <=> C6H5CO + C6H6""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CHO + C6H5 <=> C6H5CO + C6H6 +""", +) + +entry( + index = 42794, + label = "C7H5O-2 + H2O2 <=> C7H6O-2 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CO + H2O2 <=> C6H5CHO + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CO + H2O2 <=> C6H5CHO + HO2 +""", +) + +entry( + index = 42795, + label = "OH + C7H8O <=> H2O_p + C7H7O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HOC6H4CH3 + OH <=> OC6H4CH3 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HOC6H4CH3 + OH <=> OC6H4CH3 + H2O +""", +) + +entry( + index = 42796, + label = "H + C7H8O <=> H2_p + C7H7O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> OC6H4CH3 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HOC6H4CH3 + H <=> OC6H4CH3 + H2 +""", +) + +entry( + index = 42797, + label = "OH + C6H6 <=> H2O_p + C6H5_p1", + degeneracy = 6.0, + kinetics = Arrhenius(A=(398500,'cm^3/(mol*s)'), n=2.286, Ea=(1058,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H6 + OH <=> C6H5 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H6 + OH <=> C6H5 + H2O +""", +) + +entry( + index = 42798, + label = "C6H5 + H2 <=> C6H6-3 + H_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(57070,'cm^3/(mol*s)'), n=2.43, Ea=(6273,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5 + H2 <=> C6H6 + H""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5 + H2 <=> C6H6 + H +""", +) + +entry( + index = 42799, + label = "C6H5 + HO2_r12 <=> C6H6-3 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5 + HO2 <=> C6H6 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5 + HO2 <=> C6H6 + O2 +""", +) + +entry( + index = 42800, + label = "C6H5 + CH4b <=> C6H6-3 + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00389,'cm^3/(mol*s)'), n=4.57, Ea=(5256,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5 + CH4 <=> C6H6 + CH3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5 + CH4 <=> C6H6 + CH3 +""", +) + +entry( + index = 42801, + label = "C6H5 + C2H6 <=> C6H6-3 + C2H5b", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2.1e+11,'cm^3/(mol*s)'), n=0, Ea=(4443,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5 + C2H6 <=> C6H6 + C2H5""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5 + C2H6 <=> C6H6 + C2H5 +""", +) + +entry( + index = 42802, + label = "C6H5 + CH2O <=> C6H6-3 + CHO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(85500,'cm^3/(mol*s)'), n=2.19, Ea=(38,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5 + CH2O <=> C6H6 + HCO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5 + CH2O <=> C6H6 + HCO +""", +) + +entry( + index = 42803, + label = "OH + C6H6O <=> H2O_p + C6H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.95e+06,'cm^3/(mol*s)'), n=2, Ea=(-1312,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5OH + OH <=> C6H5O + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5OH + OH <=> C6H5O + H2O +""", +) + +entry( + index = 42804, + label = "H + C6H6O <=> H2_p + C6H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12398,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5OH + H <=> C6H5O + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5OH + H <=> C6H5O + H2 +""", +) + +entry( + index = 42805, + label = "O_rad + C6H6O <=> OH_p23 + C6H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.81e+13,'cm^3/(mol*s)'), n=0, Ea=(7352,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5OH + O <=> C6H5O + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5OH + O <=> C6H5O + OH +""", +) + +entry( + index = 42806, + label = "C2H3 + C6H6O <=> C2H4_p23 + C6H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5OH + C2H3 <=> C6H5O + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5OH + C2H3 <=> C6H5O + C2H4 +""", +) + +entry( + index = 42807, + label = "C4H5 + C6H6O <=> C4H6-6 + C6H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5OH + nC4H5 <=> C6H5O + C4H6""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5OH + nC4H5 <=> C6H5O + C4H6 +""", +) + +entry( + index = 42808, + label = "C6H5 + C6H6O <=> C6H6-3 + C6H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.91e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5OH + C6H5 <=> C6H5O + C6H6""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5OH + C6H5 <=> C6H5O + C6H6 +""", +) + +entry( + index = 42809, + label = "H + C5H6 <=> H2_p + C5H5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.03e+08,'cm^3/(mol*s)'), n=1.71, Ea=(5590,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H6 + H <=> C5H5 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H6 + H <=> C5H5 + H2 +""", +) + +entry( + index = 42810, + label = "O_rad + C5H6 <=> OH_p23 + C5H5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(47700,'cm^3/(mol*s)'), n=2.71, Ea=(1106,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H6 + O <=> C5H5 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H6 + O <=> C5H5 + OH +""", +) + +entry( + index = 42811, + label = "OH + C5H6 <=> H2O_p + C5H5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H6 + OH <=> C5H5 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H6 + OH <=> C5H5 + H2O +""", +) + +entry( + index = 42812, + label = "HO2_r3 + C5H6 <=> H2O2-2 + C5H5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(11000,'cm^3/(mol*s)'), n=2.6, Ea=(12900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H6 + HO2 <=> C5H5 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H6 + HO2 <=> C5H5 + H2O2 +""", +) + +entry( + index = 42813, + label = "O2 + C5H6 <=> HO2_p23 + C5H5", + degeneracy = 4.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(37150,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H6 + O2 <=> C5H5 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H6 + O2 <=> C5H5 + HO2 +""", +) + +entry( + index = 42814, + label = "HCO_r3 + C5H6 <=> CH2O-2 + C5H5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.08e+08,'cm^3/(mol*s)'), n=1.9, Ea=(16000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H6 + HCO <=> C5H5 + CH2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H6 + HCO <=> C5H5 + CH2O +""", +) + +entry( + index = 42815, + label = "CH3_r3 + C5H6 <=> CH4p + C5H5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.18,'cm^3/(mol*s)'), n=4, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H6 + CH3 <=> C5H5 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H6 + CH3 <=> C5H5 + CH4 +""", +) + +entry( + index = 42816, + label = "H + C5H6O <=> H2_p + C5H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(15400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H5OH + H <=> C5H5O(2,4) + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H5OH + H <=> C5H5O(2,4) + H2 +""", +) + +entry( + index = 42817, + label = "H + C5H6O-2 <=> H2_p + C5H5O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(1492,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H5OH + H <=> C5H4OH + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H5OH + H <=> C5H4OH + H2 +""", +) + +entry( + index = 42818, + label = "OH + C5H6O <=> H2O_p + C5H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H5OH + OH <=> C5H5O(2,4) + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H5OH + OH <=> C5H5O(2,4) + H2O +""", +) + +entry( + index = 42819, + label = "OH + C5H6O-2 <=> H2O_p + C5H5O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H5OH + OH <=> C5H4OH + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H5OH + OH <=> C5H4OH + H2O +""", +) + +entry( + index = 42820, + label = "OH + C2H6O-2 <=> H2O_p + C2H5O-4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0.39, Ea=(716.5,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + OH <=> C2H4OH + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + OH <=> C2H4OH + H2O +""", +) + +entry( + index = 42821, + label = "OH + C2H6O <=> H2O_p + C2H5O-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.09e+10,'cm^3/(mol*s)'), n=0.49, Ea=(-379.8,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + OH <=> CH3CHOH + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + OH <=> CH3CHOH + H2O +""", +) + +entry( + index = 42822, + label = "OH + CH3CH2OH_rO <=> H2O_p + C2H5O-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.05e+10,'cm^3/(mol*s)'), n=0.79, Ea=(716.9,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + OH <=> CH3CH2O + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + OH <=> CH3CH2O + H2O +""", +) + +entry( + index = 42823, + label = "H + C2H6O-2 <=> H2_p + C2H5O-4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(5098,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + H <=> C2H4OH + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + H <=> C2H4OH + H2 +""", +) + +entry( + index = 42824, + label = "H + C2H6O <=> H2_p + C2H5O-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.58e+07,'cm^3/(mol*s)'), n=1.65, Ea=(2827,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + H <=> CH3CHOH + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + H <=> CH3CHOH + H2 +""", +) + +entry( + index = 42825, + label = "H + CH3CH2OH_rO <=> H2_p + C2H5O-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(3038,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + H <=> CH3CH2O + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + H <=> CH3CH2O + H2 +""", +) + +entry( + index = 42826, + label = "O_rad + C2H6O-2 <=> OH_p23 + C2H5O-4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9.41e+07,'cm^3/(mol*s)'), n=1.7, Ea=(5459,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + O <=> C2H4OH + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + O <=> C2H4OH + OH +""", +) + +entry( + index = 42827, + label = "O_rad + C2H6O <=> OH_p23 + C2H5O-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=1.85, Ea=(1824,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + O <=> CH3CHOH + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + O <=> CH3CHOH + OH +""", +) + +entry( + index = 42828, + label = "O_rad + CH3CH2OH_rO <=> OH_p23 + C2H5O-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=2, Ea=(4448,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + O <=> CH3CH2O + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + O <=> CH3CH2O + OH +""", +) + +entry( + index = 42829, + label = "CH3_r3 + C2H6O-2 <=> CH4p + C2H5O-4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(219,'cm^3/(mol*s)'), n=3.18, Ea=(9622,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> C2H4OH + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + CH3 <=> C2H4OH + CH4 +""", +) + +entry( + index = 42830, + label = "CH3_r3 + C2H6O <=> CH4p + C2H5O-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(728,'cm^3/(mol*s)'), n=2.99, Ea=(7948,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> CH3CHOH + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + CH3 <=> CH3CHOH + CH4 +""", +) + +entry( + index = 42831, + label = "CH3_r3 + CH3CH2OH_rO <=> CH4p + C2H5O-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(145,'cm^3/(mol*s)'), n=2.99, Ea=(7649,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> CH3CH2O + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + CH3 <=> CH3CH2O + CH4 +""", +) + +entry( + index = 42832, + label = "HO2_r3 + C2H6O <=> H2O2-2 + C2H5O-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10750,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> CH3CHOH + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + HO2 <=> CH3CHOH + H2O2 +""", +) + +entry( + index = 42833, + label = "HO2_r3 + C2H6O-2 <=> H2O2-2 + C2H5O-4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(24300,'cm^3/(mol*s)'), n=2.55, Ea=(15750,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> C2H4OH + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + HO2 <=> C2H4OH + H2O2 +""", +) + +entry( + index = 42834, + label = "HO2_r3 + CH3CH2OH_rO <=> H2O2-2 + C2H5O-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> CH3CH2O + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + HO2 <=> CH3CH2O + H2O2 +""", +) + +entry( + index = 42835, + label = "H + CHF3 <=> H2_p + CF3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.83e+06,'cm^3/(mol*s)'), n=2.06, Ea=(12300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF3 + H <=> CF3 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF3 + H <=> CF3 + H2 +""", +) + +entry( + index = 42836, + label = "H + CHF <=> H2_p + CF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF + H <=> CF + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF + H <=> CF + H2 +""", +) + +entry( + index = 42837, + label = "F + H2 <=> HF + H_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is H2 + F <=> H + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: H2 + F <=> H + HF +""", +) + +entry( + index = 42838, + label = "F + HO2_r12 <=> HF + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HO2 + F <=> O2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HO2 + F <=> O2 + HF +""", +) + +entry( + index = 42839, + label = "F + H2O <=> HF + OH_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is H2O + F <=> OH + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: H2O + F <=> OH + HF +""", +) + +entry( + index = 42840, + label = "F + H2O2 <=> HF + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is H2O2 + F <=> HO2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: H2O2 + F <=> HO2 + HF +""", +) + +entry( + index = 42841, + label = "H + CH3F <=> H2_p + CH2F-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3, Ea=(5300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3F + H <=> CH2F + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3F + H <=> CH2F + H2 +""", +) + +entry( + index = 42842, + label = "H + CH2F2 <=> H2_p + CHF2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1650,'cm^3/(mol*s)'), n=3, Ea=(5600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F2 + H <=> CHF2 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F2 + H <=> CHF2 + H2 +""", +) + +entry( + index = 42843, + label = "O_rad + CH3F <=> OH_p23 + CH2F-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6.5e+07,'cm^3/(mol*s)'), n=1.5, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3F + O <=> CH2F + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3F + O <=> CH2F + OH +""", +) + +entry( + index = 42844, + label = "O_rad + CH2F2 <=> OH_p23 + CHF2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.25e+07,'cm^3/(mol*s)'), n=1.5, Ea=(6100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F2 + O <=> CHF2 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F2 + O <=> CHF2 + OH +""", +) + +entry( + index = 42845, + label = "O_rad + CHF3 <=> OH_p23 + CF3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.07e+14,'cm^3/(mol*s)'), n=0, Ea=(18950,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF3 + O <=> CF3 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF3 + O <=> CF3 + OH +""", +) + +entry( + index = 42846, + label = "OH + CH3F <=> H2O_p + CH2F-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2940,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3F + OH <=> CH2F + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3F + OH <=> CH2F + H2O +""", +) + +entry( + index = 42847, + label = "OH + CH2F2 <=> H2O_p + CHF2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2540,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F2 + OH <=> CHF2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F2 + OH <=> CHF2 + H2O +""", +) + +entry( + index = 42848, + label = "OH + CHF3 <=> H2O_p + CF3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.55, Ea=(3670,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF3 + OH <=> CF3 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF3 + OH <=> CF3 + H2O +""", +) + +entry( + index = 42849, + label = "CH2F + H2O2 <=> CH3F_p23 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F + H2O2 <=> CH3F + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F + H2O2 <=> CH3F + HO2 +""", +) + +entry( + index = 42850, + label = "CHF2 + H2O2 <=> CH2F2-2 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2 + H2O2 <=> CH2F2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2 + H2O2 <=> CH2F2 + HO2 +""", +) + +entry( + index = 42851, + label = "CF3 + H2O2 <=> CHF3_p23 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3 + H2O2 <=> CHF3 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3 + H2O2 <=> CHF3 + HO2 +""", +) + +entry( + index = 42852, + label = "CH3_r3 + CH3F <=> CH4p + CH2F-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3F + CH3 <=> CH2F + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3F + CH3 <=> CH2F + CH4 +""", +) + +entry( + index = 42853, + label = "CH3_r3 + CH2F2 <=> CH4p + CHF2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F2 + CH3 <=> CHF2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F2 + CH3 <=> CHF2 + CH4 +""", +) + +entry( + index = 42854, + label = "CF3 + CH4b <=> CHF3_p23 + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(8.34e+11,'cm^3/(mol*s)'), n=0, Ea=(10920,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3 + CH4 <=> CHF3 + CH3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3 + CH4 <=> CHF3 + CH3 +""", +) + +entry( + index = 42855, + label = "C2H3 + CH3F <=> C2H4_p23 + CH2F-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3F + C2H3 <=> CH2F + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3F + C2H3 <=> CH2F + C2H4 +""", +) + +entry( + index = 42856, + label = "C2H3 + CH2F2 <=> C2H4_p23 + CHF2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F2 + C2H3 <=> CHF2 + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F2 + C2H3 <=> CHF2 + C2H4 +""", +) + +entry( + index = 42857, + label = "CF3 + C2H4 <=> CHF3_p23 + CHCH2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3 + C2H4 <=> CHF3 + C2H3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3 + C2H4 <=> CHF3 + C2H3 +""", +) + +entry( + index = 42858, + label = "CF3 + CH3F <=> CHF3_p23 + CH2F-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.75e+11,'cm^3/(mol*s)'), n=0, Ea=(11210,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3F + CF3 <=> CH2F + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3F + CF3 <=> CH2F + CHF3 +""", +) + +entry( + index = 42859, + label = "CH2F + CH2F2 <=> CH3F_p23 + CHF2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F2 + CH2F <=> CHF2 + CH3F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F2 + CH2F <=> CHF2 + CH3F +""", +) + +entry( + index = 42860, + label = "CF3 + CH2F2 <=> CHF3_p23 + CHF2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.27e+11,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F2 + CF3 <=> CHF2 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F2 + CF3 <=> CHF2 + CHF3 +""", +) + +entry( + index = 42861, + label = "CHF2 + CH4O-2 <=> CH2F2-2 + CH3O_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3OH + CHF2 <=> CH3O + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3OH + CHF2 <=> CH3O + CH2F2 +""", +) + +entry( + index = 42862, + label = "CH2F + CH4O <=> CH3F_p23 + CH3O-3", + degeneracy = 3.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3OH + CH2F <=> CH2OH + CH3F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3OH + CH2F <=> CH2OH + CH3F +""", +) + +entry( + index = 42863, + label = "CHF2 + CH4O <=> CH2F2-2 + CH3O-3", + degeneracy = 3.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(9300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3OH + CHF2 <=> CH2OH + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3OH + CHF2 <=> CH2OH + CH2F2 +""", +) + +entry( + index = 42864, + label = "CF3 + CH4O <=> CHF3_p23 + CH3O-3", + degeneracy = 3.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(5700,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3OH + CF3 <=> CH2OH + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3OH + CF3 <=> CH2OH + CHF3 +""", +) + +entry( + index = 42865, + label = "CH2F + CH2O <=> CH3F_p23 + CHO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(8300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2O + CH2F <=> HCO + CH3F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2O + CH2F <=> HCO + CH3F +""", +) + +entry( + index = 42866, + label = "CHF2 + CH2O <=> CH2F2-2 + CHO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(7800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2O + CHF2 <=> HCO + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2O + CHF2 <=> HCO + CH2F2 +""", +) + +entry( + index = 42867, + label = "CF3 + CH2O <=> CHF3_p23 + CHO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(4600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2O + CF3 <=> HCO + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2O + CF3 <=> HCO + CHF3 +""", +) + +entry( + index = 42868, + label = "CH2F + HO2_r12 <=> CH3F_p23 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F + HO2 <=> CH3F + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F + HO2 <=> CH3F + O2 +""", +) + +entry( + index = 42869, + label = "CHF2 + HO2_r12 <=> CH2F2-2 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2 + HO2 <=> CH2F2 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2 + HO2 <=> CH2F2 + O2 +""", +) + +entry( + index = 42870, + label = "CF3 + HO2_r12 <=> CHF3_p23 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CHF3 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3 + HO2 <=> CHF3 + O2 +""", +) + +entry( + index = 42871, + label = "CF-2 + CH2O => CHF-2 + CHO_p1", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF + CH2O => CHF + HCO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF + CH2O => CHF + HCO +""", +) + +entry( + index = 42872, + label = "OH + CHFO <=> H2O_p + CFO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.72e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF:O + OH <=> CF:O + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF:O + OH <=> CF:O + H2O +""", +) + +entry( + index = 42873, + label = "CFO_r3 + H2O2 <=> CHFO-2 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF:O + H2O2 <=> CHF:O + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF:O + H2O2 <=> CHF:O + HO2 +""", +) + +entry( + index = 42874, + label = "CHF2 + CHFO <=> CH2F2-2 + CFO_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF:O + CHF2 <=> CF:O + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF:O + CHF2 <=> CF:O + CH2F2 +""", +) + +entry( + index = 42875, + label = "OH + CH3-CH2F <=> H2O_p + CH2F-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CH2F + OH <=> CH2F-CH2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CH2F + OH <=> CH2F-CH2 + H2O +""", +) + +entry( + index = 42876, + label = "H + C2H5F <=> H2_p + CH3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CH2F + H <=> CH3-CHF + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CH2F + H <=> CH3-CHF + H2 +""", +) + +entry( + index = 42877, + label = "O_rad + C2H5F <=> OH_p23 + CH3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CH2F + O <=> CH3-CHF + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CH2F + O <=> CH3-CHF + OH +""", +) + +entry( + index = 42878, + label = "OH + C2H5F <=> H2O_p + CH3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CH2F + OH <=> CH3-CHF + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CH2F + OH <=> CH3-CHF + H2O +""", +) + +entry( + index = 42879, + label = "H + CH3-CHF2 <=> H2_p + CHF2-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CHF2-CH2 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + H <=> CHF2-CH2 + H2 +""", +) + +entry( + index = 42880, + label = "O_rad + CH3-CHF2 <=> OH_p23 + CHF2-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CHF2-CH2 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + O <=> CHF2-CH2 + OH +""", +) + +entry( + index = 42881, + label = "OH + CH3-CHF2 <=> H2O_p + CHF2-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1132,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CHF2-CH2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + OH <=> CHF2-CH2 + H2O +""", +) + +entry( + index = 42882, + label = "H + CH3-CHF2_2 <=> H2_p + CH3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(9300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CH3-CF2 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + H <=> CH3-CF2 + H2 +""", +) + +entry( + index = 42883, + label = "O_rad + CH3-CHF2_2 <=> OH_p23 + CH3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+07,'cm^3/(mol*s)'), n=1.6, Ea=(6300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CH3-CF2 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + O <=> CH3-CF2 + OH +""", +) + +entry( + index = 42884, + label = "OH + CH3-CHF2_2 <=> H2O_p + CH3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(1332,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CH3-CF2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + OH <=> CH3-CF2 + H2O +""", +) + +entry( + index = 42885, + label = "O_rad + CH3-CF3 <=> OH_p23 + CF3-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=1.1, Ea=(9700,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CF3 + O <=> CF3-CH2 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CF3 + O <=> CF3-CH2 + OH +""", +) + +entry( + index = 42886, + label = "H + C2H3F3 <=> H2_p + CH2F-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(11000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + H <=> CH2F-CF2 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF2 + H <=> CH2F-CF2 + H2 +""", +) + +entry( + index = 42887, + label = "O_rad + C2H3F3 <=> OH_p23 + CH2F-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.7, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + O <=> CH2F-CF2 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF2 + O <=> CH2F-CF2 + OH +""", +) + +entry( + index = 42888, + label = "OH + C2H3F3 <=> H2O_p + CH2F-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.06e+07,'cm^3/(mol*s)'), n=1.7, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + OH <=> CH2F-CF2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF2 + OH <=> CH2F-CF2 + H2O +""", +) + +entry( + index = 42889, + label = "H + CH2F-CF3 <=> H2_p + CF3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(10500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF3 + H <=> CF3-CHF + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF3 + H <=> CF3-CHF + H2 +""", +) + +entry( + index = 42890, + label = "O_rad + CH2F-CF3 <=> OH_p23 + CF3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(7500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF3 + O <=> CF3-CHF + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF3 + O <=> CF3-CHF + OH +""", +) + +entry( + index = 42891, + label = "OH + CH2F-CF3 <=> H2O_p + CF3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.1e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2524,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF3 + OH <=> CF3-CHF + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF3 + OH <=> CF3-CHF + H2O +""", +) + +entry( + index = 42892, + label = "O_rad + CHF2-CF3 <=> OH_p23 + CF3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CF3 + O <=> CF3-CF2 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CF3 + O <=> CF3-CF2 + OH +""", +) + +entry( + index = 42893, + label = "CH3-CHF + H2O2 <=> C2H5F-2 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF + H2O2 <=> CH3-CH2F + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF + H2O2 <=> CH3-CH2F + HO2 +""", +) + +entry( + index = 42894, + label = "CH3-CF2 + H2O2 <=> C2H4F2 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2 +""", +) + +entry( + index = 42895, + label = "CH2F-CH2 + H2O2 <=> CH3-CH2F_p23 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2 +""", +) + +entry( + index = 42896, + label = "CH2F-CHF + H2O2 <=> CH2F-CH2F_p23 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2 +""", +) + +entry( + index = 42897, + label = "CH2F-CF2 + H2O2 <=> C2H3F3-2 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2 +""", +) + +entry( + index = 42898, + label = "CHF2-CH2 + H2O2 <=> CH3-CHF2_p23 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2 +""", +) + +entry( + index = 42899, + label = "CHF2-CHF + H2O2 <=> CH2F-CHF2_p23 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2 +""", +) + +entry( + index = 42900, + label = "CHF2-CF2 + H2O2 <=> CHF2-CHF2_p23 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2 +""", +) + +entry( + index = 42901, + label = "CF3-CH2 + H2O2 <=> CH3-CF3_p23 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3-CH2 + H2O2 <=> CH3-CF3 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3-CH2 + H2O2 <=> CH3-CF3 + HO2 +""", +) + +entry( + index = 42902, + label = "CF3-CHF + H2O2 <=> CH2F-CF3_p23 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3-CHF + H2O2 <=> CH2F-CF3 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3-CHF + H2O2 <=> CH2F-CF3 + HO2 +""", +) + +entry( + index = 42903, + label = "CF3-CF2 + H2O2 <=> CHF2-CF3_p23 + HO2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2 +""", +) + +entry( + index = 42904, + label = "CH3_r3 + CH3-CH2F <=> CH4p + CH2F-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CH2F + CH3 <=> CH2F-CH2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CH2F + CH3 <=> CH2F-CH2 + CH4 +""", +) + +entry( + index = 42905, + label = "C2H3 + CH3-CH2F <=> C2H4_p23 + CH2F-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4 +""", +) + +entry( + index = 42906, + label = "CH3_r3 + C2H5F <=> CH4p + CH3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CH2F + CH3 <=> CH3-CHF + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CH2F + CH3 <=> CH3-CHF + CH4 +""", +) + +entry( + index = 42907, + label = "C2H3 + C2H5F <=> C2H4_p23 + CH3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CH2F + C2H3 <=> CH3-CHF + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CH2F + C2H3 <=> CH3-CHF + C2H4 +""", +) + +entry( + index = 42908, + label = "CH3_r3 + CH3-CHF2 <=> CH4p + CHF2-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4 +""", +) + +entry( + index = 42909, + label = "C2H3 + CH3-CHF2 <=> C2H4_p23 + CHF2-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4 +""", +) + +entry( + index = 42910, + label = "CH3_r3 + CH3-CHF2_2 <=> CH4p + CH3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH3 <=> CH3-CF2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + CH3 <=> CH3-CF2 + CH4 +""", +) + +entry( + index = 42911, + label = "C2H3 + CH3-CHF2_2 <=> C2H4_p23 + CH3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4 +""", +) + +entry( + index = 42912, + label = "CH3_r3 + CH3-CF3 <=> CH4p + CF3-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CF3 + CH3 <=> CF3-CH2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CF3 + CH3 <=> CF3-CH2 + CH4 +""", +) + +entry( + index = 42913, + label = "C2H3 + CH3-CF3 <=> C2H4_p23 + CF3-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4 +""", +) + +entry( + index = 42914, + label = "CH3_r3 + CH2F-CH2F <=> CH4p + CH2F-CHF_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CH2F + CH3 <=> CH2F-CHF + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CH2F + CH3 <=> CH2F-CHF + CH4 +""", +) + +entry( + index = 42915, + label = "C2H3 + CH2F-CH2F <=> C2H4_p23 + CH2F-CHF_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4 +""", +) + +entry( + index = 42916, + label = "CH3_r3 + CH2F-CHF2 <=> CH4p + CHF2-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4 +""", +) + +entry( + index = 42917, + label = "C2H3 + CH2F-CHF2 <=> C2H4_p23 + CHF2-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4 +""", +) + +entry( + index = 42918, + label = "CH3_r3 + C2H3F3 <=> CH4p + CH2F-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4 +""", +) + +entry( + index = 42919, + label = "C2H3 + C2H3F3 <=> C2H4_p23 + CH2F-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4 +""", +) + +entry( + index = 42920, + label = "CH3_r3 + CH2F-CF3 <=> CH4p + CF3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF3 + CH3 <=> CF3-CHF + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF3 + CH3 <=> CF3-CHF + CH4 +""", +) + +entry( + index = 42921, + label = "C2H3 + CH2F-CF3 <=> C2H4_p23 + CF3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4 +""", +) + +entry( + index = 42922, + label = "C2H5 + CHF2-CF3 <=> C2H6-2 + CF3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6 +""", +) + +entry( + index = 42923, + label = "C2H5O-2 + CHF2-CF3 <=> C2H6O-4 + CF3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H4OH <=> CF3-CF2 + C2H5OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CF3 + C2H4OH <=> CF3-CF2 + C2H5OH +""", +) + +entry( + index = 42924, + label = "C2H5O + CHF2-CF3 <=> C2H6O-5 + CF3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3CHOH <=> CF3-CF2 + C2H5OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CF3 + CH3CHOH <=> CF3-CF2 + C2H5OH +""", +) + +entry( + index = 42925, + label = "C2H5O-7 + CHF2-CF3 <=> C2H6O-6 + CF3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3CH2O <=> CF3-CF2 + C2H5OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CF3 + CH3CH2O <=> CF3-CF2 + C2H5OH +""", +) + +entry( + index = 42926, + label = "CH2F + CH3-CH2F <=> CH3F_p23 + CH2F-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F +""", +) + +entry( + index = 42927, + label = "CH2F + C2H5F <=> CH3F_p23 + CH3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CH2F + CH2F <=> CH3-CHF + CH3F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CH2F + CH2F <=> CH3-CHF + CH3F +""", +) + +entry( + index = 42928, + label = "CH2F + CH3-CHF2 <=> CH3F_p23 + CHF2-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F +""", +) + +entry( + index = 42929, + label = "CH2F + CH3-CHF2_2 <=> CH3F_p23 + CH3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F +""", +) + +entry( + index = 42930, + label = "CH2F + CH3-CF3 <=> CH3F_p23 + CF3-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CF3 + CH2F <=> CF3-CH2 + CH3F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CF3 + CH2F <=> CF3-CH2 + CH3F +""", +) + +entry( + index = 42931, + label = "CH2F + CH2F-CH2F <=> CH3F_p23 + CH2F-CHF_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F +""", +) + +entry( + index = 42932, + label = "CH2F + CH2F-CHF2 <=> CH3F_p23 + CHF2-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F +""", +) + +entry( + index = 42933, + label = "CH2F + C2H3F3 <=> CH3F_p23 + CH2F-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F +""", +) + +entry( + index = 42934, + label = "CH2F + CH2F-CF3 <=> CH3F_p23 + CF3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF3 + CH2F <=> CF3-CHF + CH3F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF3 + CH2F <=> CF3-CHF + CH3F +""", +) + +entry( + index = 42935, + label = "CH2F + CHF2-CHF2 <=> CH3F_p23 + CHF2-CF2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F +""", +) + +entry( + index = 42936, + label = "CH2F + CHF2-CF3 <=> CH3F_p23 + CF3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F +""", +) + +entry( + index = 42937, + label = "CHF2 + CH3-CH2F <=> CH2F2-2 + CH2F-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2 +""", +) + +entry( + index = 42938, + label = "CHF2 + C2H5F <=> CH2F2-2 + CH3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2 +""", +) + +entry( + index = 42939, + label = "CHF2 + CH3-CHF2 <=> CH2F2-2 + CHF2-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2 +""", +) + +entry( + index = 42940, + label = "CHF2 + CH3-CHF2_2 <=> CH2F2-2 + CH3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2 +""", +) + +entry( + index = 42941, + label = "CHF2 + CH3-CF3 <=> CH2F2-2 + CF3-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2 +""", +) + +entry( + index = 42942, + label = "CHF2 + CH2F-CH2F <=> CH2F2-2 + CH2F-CHF_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2 +""", +) + +entry( + index = 42943, + label = "CHF2 + CH2F-CHF2 <=> CH2F2-2 + CHF2-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2 +""", +) + +entry( + index = 42944, + label = "CHF2 + C2H3F3 <=> CH2F2-2 + CH2F-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2 +""", +) + +entry( + index = 42945, + label = "CHF2 + CH2F-CF3 <=> CH2F2-2 + CF3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2 +""", +) + +entry( + index = 42946, + label = "CHF2 + CHF2-CHF2 <=> CH2F2-2 + CHF2-CF2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2 +""", +) + +entry( + index = 42947, + label = "CHF2 + CHF2-CF3 <=> CH2F2-2 + CF3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2 +""", +) + +entry( + index = 42948, + label = "CF3 + CH3-CH2F <=> CHF3_p23 + CH2F-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3 +""", +) + +entry( + index = 42949, + label = "CF3 + C2H5F <=> CHF3_p23 + CH3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CH2F + CF3 <=> CH3-CHF + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CH2F + CF3 <=> CH3-CHF + CHF3 +""", +) + +entry( + index = 42950, + label = "CF3 + CH3-CHF2 <=> CHF3_p23 + CHF2-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3 +""", +) + +entry( + index = 42951, + label = "CF3 + CH3-CHF2_2 <=> CHF3_p23 + CH3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3 +""", +) + +entry( + index = 42952, + label = "CF3 + CH3-CF3 <=> CHF3_p23 + CF3-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.45e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CF3 + CF3 <=> CF3-CH2 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CF3 + CF3 <=> CF3-CH2 + CHF3 +""", +) + +entry( + index = 42953, + label = "CF3 + CH2F-CH2F <=> CHF3_p23 + CH2F-CHF_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3 +""", +) + +entry( + index = 42954, + label = "CF3 + CH2F-CHF2 <=> CHF3_p23 + CHF2-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3 +""", +) + +entry( + index = 42955, + label = "CF3 + C2H3F3 <=> CHF3_p23 + CH2F-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3 +""", +) + +entry( + index = 42956, + label = "CF3 + CH2F-CF3 <=> CHF3_p23 + CF3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF3 + CF3 <=> CF3-CHF + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF3 + CF3 <=> CF3-CHF + CHF3 +""", +) + +entry( + index = 42957, + label = "CF3 + CHF2-CHF2 <=> CHF3_p23 + CHF2-CF2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3 +""", +) + +entry( + index = 42958, + label = "CF3 + CHF2-CF3 <=> CHF3_p23 + CF3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3 +""", +) + +entry( + index = 42959, + label = "CH3-CHF + HO2_r12 <=> C2H5F-2 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF + HO2 <=> CH3-CH2F + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF + HO2 <=> CH3-CH2F + O2 +""", +) + +entry( + index = 42960, + label = "CH3-CF2 + HO2_r12 <=> C2H4F2 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 <=> CH3-CHF2 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CF2 + HO2 <=> CH3-CHF2 + O2 +""", +) + +entry( + index = 42961, + label = "CH2F-CH2 + HO2_r12 <=> CH3-CH2F_p23 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 <=> CH3-CH2F + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CH2 + HO2 <=> CH3-CH2F + O2 +""", +) + +entry( + index = 42962, + label = "CH2F-CHF + HO2_r12 <=> CH2F-CH2F_p23 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 <=> CH2F-CH2F + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF + HO2 <=> CH2F-CH2F + O2 +""", +) + +entry( + index = 42963, + label = "CH2F-CF2 + HO2_r12 <=> C2H3F3-2 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2 +""", +) + +entry( + index = 42964, + label = "CHF2-CH2 + HO2_r12 <=> CH3-CHF2_p23 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 <=> CH3-CHF2 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CH2 + HO2 <=> CH3-CHF2 + O2 +""", +) + +entry( + index = 42965, + label = "CHF2-CHF + HO2_r12 <=> CH2F-CHF2_p23 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 <=> CH2F-CHF2 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CHF + HO2 <=> CH2F-CHF2 + O2 +""", +) + +entry( + index = 42966, + label = "CHF2-CF2 + HO2_r12 <=> CHF2-CHF2_p23 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2 +""", +) + +entry( + index = 42967, + label = "CF3-CH2 + HO2_r12 <=> CH3-CF3_p23 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 <=> CH3-CF3 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3-CH2 + HO2 <=> CH3-CF3 + O2 +""", +) + +entry( + index = 42968, + label = "CF3-CHF + HO2_r12 <=> CH2F-CF3_p23 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3-CHF + HO2 <=> CH2F-CF3 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3-CHF + HO2 <=> CH2F-CF3 + O2 +""", +) + +entry( + index = 42969, + label = "CF3-CF2 + HO2_r12 <=> CHF2-CF3_p23 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 <=> CHF2-CF3 + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3-CF2 + HO2 <=> CHF2-CF3 + O2 +""", +) + +entry( + index = 42970, + label = "CH3-CHF + CH2O <=> C2H5F-2 + CHO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF + CH2O <=> CH3-CH2F + HCO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF + CH2O <=> CH3-CH2F + HCO +""", +) + +entry( + index = 42971, + label = "CH3-CF2 + CH2O <=> C2H4F2 + CHO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CF2 + CH2O <=> CH3-CHF2 + HCO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CF2 + CH2O <=> CH3-CHF2 + HCO +""", +) + +entry( + index = 42972, + label = "CH2F-CF2 + CH2O <=> C2H3F3-2 + CHO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO +""", +) + +entry( + index = 42973, + label = "H + CH2CHF_2 <=> H2_p + C2H2F", + degeneracy = 2.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CHF:CH[Z] + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2:CHF + H <=> CHF:CH[Z] + H2 +""", +) + +entry( + index = 42974, + label = "H + CH2CHF <=> H2_p + C2H2F-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH2:CF + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2:CHF + H <=> CH2:CF + H2 +""", +) + +entry( + index = 42975, + label = "H + CH2CF2 <=> H2_p + C2HF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(670000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CF2:CH + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2:CF2 + H <=> CF2:CH + H2 +""", +) + +entry( + index = 42976, + label = "H + CHFCHF[Z] <=> H2_p + C2HF2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + H <=> CHF:CF[Z] + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF:CHF[Z] + H <=> CHF:CF[Z] + H2 +""", +) + +entry( + index = 42977, + label = "H + CHFCF2 <=> H2_p + CF2CF_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CF2:CF + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF:CF2 + H <=> CF2:CF + H2 +""", +) + +entry( + index = 42978, + label = "OH + CH2CHF_2 <=> H2O_p + C2H2F", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2:CHF + OH <=> CHF:CH[Z] + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2:CHF + OH <=> CHF:CH[Z] + H2O +""", +) + +entry( + index = 42979, + label = "OH + CH2CHF <=> H2O_p + C2H2F-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2:CHF + OH <=> CH2:CF + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2:CHF + OH <=> CH2:CF + H2O +""", +) + +entry( + index = 42980, + label = "OH + CHFCHF[Z] <=> H2O_p + C2HF2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + OH <=> CHF:CF[Z] + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF:CHF[Z] + OH <=> CHF:CF[Z] + H2O +""", +) + +entry( + index = 42981, + label = "OH + CH2CF2 <=> H2O_p + C2HF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2:CF2 + OH <=> CF2:CH + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2:CF2 + OH <=> CF2:CH + H2O +""", +) + +entry( + index = 42982, + label = "OH + CHFCF2 <=> H2O_p + CF2CF_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CF2:CF + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF:CF2 + OH <=> CF2:CF + H2O +""", +) + +entry( + index = 42983, + label = "H + CHFCO <=> H2_p + C2FO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHFCO + H <=> CFCO + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHFCO + H <=> CFCO + H2 +""", +) + +entry( + index = 42984, + label = "OH + CHFCO <=> H2O_p + C2FO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHFCO + OH <=> CFCO + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHFCO + OH <=> CFCO + H2O +""", +) + +entry( + index = 42985, + label = "F + CH3F <=> HF + CH2F-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.35e+14,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3F + F <=> CH2F + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3F + F <=> CH2F + HF +""", +) + +entry( + index = 42986, + label = "F + CH2F2 <=> HF + CHF2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(1850,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F2 + F <=> CHF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F2 + F <=> CHF2 + HF +""", +) + +entry( + index = 42987, + label = "F + CHF3 <=> HF + CF3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3700,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF3 + F <=> CF3 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF3 + F <=> CF3 + HF +""", +) + +entry( + index = 42988, + label = "F + CH4O-2 <=> HF + CH3O_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.62e+09,'cm^3/(mol*s)'), n=1.44, Ea=(-205,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3OH + F <=> CH3O + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3OH + F <=> CH3O + HF +""", +) + +entry( + index = 42989, + label = "F + CH4O <=> HF + CH3O-3", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4.62e+07,'cm^3/(mol*s)'), n=1.97, Ea=(-300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3OH + F <=> CH2OH + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3OH + F <=> CH2OH + HF +""", +) + +entry( + index = 42990, + label = "F + CH3-CHF2 <=> HF + CHF2-CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CHF2-CH2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + F <=> CHF2-CH2 + HF +""", +) + +entry( + index = 42991, + label = "F + C2H5F <=> HF + CH3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(200,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CH2F + F <=> CH3-CHF + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CH2F + F <=> CH3-CHF + HF +""", +) + +entry( + index = 42992, + label = "F + CH2F-CF3 <=> HF + CF3-CHF_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF3 + F <=> CF3-CHF + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF3 + F <=> CF3-CHF + HF +""", +) + +entry( + index = 42993, + label = "F + CH3-CHF2_2 <=> HF + CH3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CH3-CF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF2 + F <=> CH3-CF2 + HF +""", +) + +entry( + index = 42994, + label = "F + C2H3F3 <=> HF + CH2F-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + F <=> CH2F-CF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF2 + F <=> CH2F-CF2 + HF +""", +) + +entry( + index = 42995, + label = "F + CHF2-CHF2 <=> HF + CHF2-CF2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CHF2 + F <=> CHF2-CF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CHF2 + F <=> CHF2-CF2 + HF +""", +) + +entry( + index = 42996, + label = "F + CHF2-CF3 <=> HF + CF3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CF3 + F <=> CF3-CF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CF3 + F <=> CF3-CF2 + HF +""", +) + +entry( + index = 42997, + label = "F + C2H4 <=> HF + CHCH2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H4 + F <=> C2H3 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H4 + F <=> C2H3 + HF +""", +) + +entry( + index = 42998, + label = "H + BrH <=> H2_p + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.26e+10,'cm^3/(mol*s)'), n=1.05, Ea=(160,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is H + HBR <=> H2 + BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: H + HBR <=> H2 + BR +""", +) + +entry( + index = 42999, + label = "CH3_r3 + BrH <=> CH4p + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.39e+12,'cm^3/(mol*s)'), n=0, Ea=(-143,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HBR + CH3 <=> BR + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HBR + CH3 <=> BR + CH4 +""", +) + +entry( + index = 43000, + label = "C2H5 + BrH <=> C2H6-2 + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.49, Ea=(-2810,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HBR + C2H5 <=> BR + C2H6""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HBR + C2H5 <=> BR + C2H6 +""", +) + +entry( + index = 43001, + label = "CH3O + BrH <=> CH4O-3 + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-785,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HBR + CH2OH <=> BR + CH3OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HBR + CH2OH <=> BR + CH3OH +""", +) + +entry( + index = 43002, + label = "CF3 + BrH <=> CHF3_p23 + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(2560,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3 + HBR <=> CHF3 + BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3 + HBR <=> CHF3 + BR +""", +) + +entry( + index = 43003, + label = "Br-2 + HO2_r12 <=> BrH-2 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.69e+09,'cm^3/(mol*s)'), n=1, Ea=(468,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BR + HO2 <=> HBR + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BR + HO2 <=> HBR + O2 +""", +) + +entry( + index = 43004, + label = "OH + BrH <=> H2O_p + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(-310,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HBR + OH <=> BR + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HBR + OH <=> BR + H2O +""", +) + +entry( + index = 43005, + label = "O_rad + BrH <=> OH_p23 + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(3060,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HBR + O <=> BR + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HBR + O <=> BR + OH +""", +) + +entry( + index = 43006, + label = "HO2_r3 + BrH <=> H2O2-2 + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(420,'cm^3/(mol*s)'), n=2.93, Ea=(7677,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HBR + HO2 <=> BR + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HBR + HO2 <=> BR + H2O2 +""", +) + +entry( + index = 43007, + label = "Br-2 + CH2O <=> BrH-2 + CHO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BR + CH2O <=> HBR + HCO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BR + CH2O <=> HBR + HCO +""", +) + +entry( + index = 43008, + label = "Br-2 + CH3 <=> BrH-2 + CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(22968,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3 + BR <=> CH2 + HBR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3 + BR <=> CH2 + HBR +""", +) + +entry( + index = 43009, + label = "BrO + HO2_r12 <=> BrHO + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+12,'cm^3/(mol*s)'), n=0, Ea=(-990,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BRO + HO2 <=> BROH + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BRO + HO2 <=> BROH + O2 +""", +) + +entry( + index = 43010, + label = "BrO + CH4b <=> BrHO + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(7830,'cm^3/(mol*s)'), n=2.71, Ea=(11000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH4 + BRO <=> CH3 + BROH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH4 + BRO <=> CH3 + BROH +""", +) + +entry( + index = 43011, + label = "BrO + CH2O <=> BrHO + CHO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(11100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2O + BRO <=> HCO + BROH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2O + BRO <=> HCO + BROH +""", +) + +entry( + index = 43012, + label = "H + BrHO-2 <=> H2_p + BrO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.91, Ea=(8020,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is H + BROH <=> BRO + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: H + BROH <=> BRO + H2 +""", +) + +entry( + index = 43013, + label = "BrO + BrH <=> BrHO + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HBR + BRO <=> BR + BROH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HBR + BRO <=> BR + BROH +""", +) + +entry( + index = 43014, + label = "OH + BrHO-2 <=> H2O_p + BrO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(190,'cm^3/(mol*s)'), n=3.12, Ea=(-1250,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is OH + BROH <=> H2O + BRO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: OH + BROH <=> H2O + BRO +""", +) + +entry( + index = 43015, + label = "HO2_r3 + BrHO-2 <=> H2O2-2 + BrO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.55, Ea=(13100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HO2 + BROH <=> BRO + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HO2 + BROH <=> BRO + H2O2 +""", +) + +entry( + index = 43016, + label = "OH + CH3Br <=> H2O_p + CH2Br", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.6e+07,'cm^3/(mol*s)'), n=1.3, Ea=(500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is OH + CH3BR <=> H2O + CH2BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: OH + CH3BR <=> H2O + CH2BR +""", +) + +entry( + index = 43017, + label = "O_rad + CH3Br <=> OH_p23 + CH2Br", + degeneracy = 3.0, + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.33, Ea=(4210,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is O + CH3BR <=> CH2BR + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: O + CH3BR <=> CH2BR + OH +""", +) + +entry( + index = 43018, + label = "CH3_r3 + CH3Br <=> CH4p + CH2Br", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3 + CH3BR <=> CH4 + CH2BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3 + CH3BR <=> CH4 + CH2BR +""", +) + +entry( + index = 43019, + label = "HO2_r3 + CH3Br <=> H2O2-2 + CH2Br", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(16700,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3BR + HO2 <=> CH2BR + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3BR + HO2 <=> CH2BR + H2O2 +""", +) + +entry( + index = 43020, + label = "BrO + CH3Br <=> BrHO + CH2Br", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10700,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3BR + BRO <=> CH2BR + BROH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3BR + BRO <=> CH2BR + BROH +""", +) + +entry( + index = 43021, + label = "CH2Br-2 + CH2O <=> CH3Br-2 + CHO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.6e+11,'cm^3/(mol*s)'), n=0, Ea=(6200,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2BR + CH2O <=> CH3BR + HCO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2BR + CH2O <=> CH3BR + HCO +""", +) + +entry( + index = 43022, + label = "CH2Br-2 + C2H6 <=> CH3Br-2 + C2H5b", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2BR + C2H6 <=> CH3BR + C2H5""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2BR + C2H6 <=> CH3BR + C2H5 +""", +) + +entry( + index = 43023, + label = "CH2Br-2 + C2H4 <=> CH3Br-2 + CHCH2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2BR + C2H4 <=> C2H3 + CH3BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2BR + C2H4 <=> C2H3 + CH3BR +""", +) + +entry( + index = 43024, + label = "CH2Br-2 + H2 <=> CH3Br-2 + H_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(13100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2BR + H2 <=> CH3BR + H""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2BR + H2 <=> CH3BR + H +""", +) + +entry( + index = 43025, + label = "CH2Br-2 + BrH <=> CH3Br-2 + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(1750,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2BR + HBR <=> CH3BR + BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2BR + HBR <=> CH3BR + BR +""", +) + +entry( + index = 43026, + label = "F + BrH <=> HF + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.71e+13,'cm^3/(mol*s)'), n=0, Ea=(165,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is F + HBR <=> HF + BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: F + HBR <=> HF + BR +""", +) + +entry( + index = 43027, + label = "Br-2 + C2H4O <=> BrH-2 + C2H3O-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.83e+12,'cm^3/(mol*s)'), n=0, Ea=(715,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BR + CH3CHO <=> HBR + CH3CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BR + CH3CHO <=> HBR + CH3CO +""", +) + +entry( + index = 43028, + label = "Br-2 + CHF2-CF3 <=> BrH-2 + CF3-CF2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(19300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BR + CHF2-CF3 <=> HBR + CF3-CF2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BR + CHF2-CF3 <=> HBR + CF3-CF2 +""", +) + +entry( + index = 43029, + label = "Br-2 + CH2F2 <=> BrH-2 + CHF2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.38e+13,'cm^3/(mol*s)'), n=0, Ea=(16580,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BR + CH2F2 <=> HBR + CHF2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BR + CH2F2 <=> HBR + CHF2 +""", +) + +entry( + index = 43030, + label = "Br-2 + CH3F <=> BrH-2 + CH2F-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.45e+13,'cm^3/(mol*s)'), n=0, Ea=(16100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BR + CH3F <=> HBR + CH2F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BR + CH3F <=> HBR + CH2F +""", +) + +entry( + index = 43031, + label = "CH2Br-2 + HO2_r12 <=> CH3Br-2 + O2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2BR + HO2 <=> CH3BR + O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2BR + HO2 <=> CH3BR + O2 +""", +) + +entry( + index = 43032, + label = "CH2Br-2 + CHF3 <=> CH3Br-2 + CF3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2BR + CHF3 <=> CH3BR + CF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2BR + CHF3 <=> CH3BR + CF3 +""", +) + +entry( + index = 43033, + label = "Br-2 + C2H4 <=> BrH-2 + CHCH2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BR + C2H4 <=> C2H3 + HBR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BR + C2H4 <=> C2H3 + HBR +""", +) + +entry( + index = 43034, + label = "CH3O-2 + BrH <=> CH4O-4 + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(485000,'cm^3/(mol*s)'), n=1.9, Ea=(2590,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3O + HBR <=> CH3OH + BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3O + HBR <=> CH3OH + BR +""", +) + +entry( + index = 43035, + label = "F + CH3Br <=> HF + CH2Br", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(830,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is F + CH3BR <=> HF + CH2BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: F + CH3BR <=> HF + CH2BR +""", +) + +entry( + index = 43036, + label = "H + C3H2BrF3 <=> H2_p + C3HBrF3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8e+14,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BTP + H <=> CF3CBRCH + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BTP + H <=> CF3CBRCH + H2 +""", +) + +entry( + index = 43037, + label = "OH + C3H2BrF3 <=> H2O_p + C3HBrF3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(5980,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BTP + OH <=> CF3CBRCH + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BTP + OH <=> CF3CBRCH + H2O +""", +) + +entry( + index = 43038, + label = "CF3 + C3H2BrF3 <=> CHF3_p23 + C3HBrF3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(10500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BTP + CF3 <=> CF3CBRCH + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BTP + CF3 <=> CF3CBRCH + CHF3 +""", +) + +entry( + index = 43039, + label = "F + C3H2BrF3 <=> HF + C3HBrF3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BTP + F <=> CF3CBRCH + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BTP + F <=> CF3CBRCH + HF +""", +) + +entry( + index = 43040, + label = "F + C3H8b <=> HF + CH2CH2CH3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + F <=> nC3H7 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + F <=> nC3H7 + HF +""", +) + +entry( + index = 43041, + label = "F + C3H8 <=> HF + CH3CHCH3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + F <=> iC3H7 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + F <=> iC3H7 + HF +""", +) + +entry( + index = 43042, + label = "CF3 + C3H8b <=> CHF3_p23 + CH2CH2CH3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + CF3 <=> nC3H7 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + CF3 <=> nC3H7 + CHF3 +""", +) + +entry( + index = 43043, + label = "CF3 + C3H8 <=> CHF3_p23 + CH3CHCH3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + CF3 <=> iC3H7 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + CF3 <=> iC3H7 + CHF3 +""", +) + +entry( + index = 43044, + label = "CF3-CF2 + C3H8b <=> CHF2-CF3_p23 + CH2CH2CH3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + CF3-CF2 <=> nC3H7 + CHF2-CF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + CF3-CF2 <=> nC3H7 + CHF2-CF3 +""", +) + +entry( + index = 43045, + label = "CF3-CF2 + C3H8 <=> CHF2-CF3_p23 + CH3CHCH3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + CF3-CF2 <=> iC3H7 + CHF2-CF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + CF3-CF2 <=> iC3H7 + CHF2-CF3 +""", +) + +entry( + index = 43046, + label = "Br-2 + C3H8b <=> BrH-2 + CH2CH2CH3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + BR <=> nC3H7 + HBR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + BR <=> nC3H7 + HBR +""", +) + +entry( + index = 43047, + label = "Br-2 + C3H8 <=> BrH-2 + CH3CHCH3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(8600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H8 + BR <=> iC3H7 + HBR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H8 + BR <=> iC3H7 + HBR +""", +) + +entry( + index = 43048, + label = "F + CH3CH2OH_rO <=> HF + C2H5O-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + F <=> CH3CH2O + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + F <=> CH3CH2O + HF +""", +) + +entry( + index = 43049, + label = "F + C2H6O <=> HF + C2H5O-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + F <=> CH3CHOH + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + F <=> CH3CHOH + HF +""", +) + +entry( + index = 43050, + label = "F + C2H6O-2 <=> HF + C2H5O-4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + F <=> C2H4OH + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + F <=> C2H4OH + HF +""", +) + +entry( + index = 43051, + label = "CF3 + C2H6O <=> CHF3_p23 + C2H5O-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + CF3 <=> CH3CHOH + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + CF3 <=> CH3CHOH + CHF3 +""", +) + +entry( + index = 43052, + label = "Br-2 + C2H6O <=> BrH-2 + C2H5O-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5OH + BR <=> CH3CHOH + HBR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5OH + BR <=> CH3CHOH + HBR +""", +) + +entry( + index = 43053, + label = "O_rad + BrHO-2 <=> OH_p23 + BrO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is O + BROH <=> OH + BRO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: O + BROH <=> OH + BRO +""", +) + +entry( + index = 43054, + label = "O_rad + BrHO-2 <=> OH_p23 + BrO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is O + BROH <=> OH + BRO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: O + BROH <=> OH + BRO +""", +) + +entry( + index = 43055, + label = "CH2 + H2 <=> CH3_p23 + H_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2 + H2 <=> H + CH3""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH2 + H2 <=> H + CH3 +""", +) + +entry( + index = 43056, + label = "OH + CH3 <=> H2O_p + CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5420,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3 + OH <=> CH2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH3 + OH <=> CH2 + H2O +""", +) + +entry( + index = 43057, + label = "CH2 + CH4b <=> CH3_p1 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH4 + CH2 <=> CH3 + CH3""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH4 + CH2 <=> CH3 + CH3 +""", +) + +# entry( +# index = 43058, +# label = "F + CH4b <=> HF + CH3_p1", +# degeneracy = 4.0, +# kinetics = Arrhenius(A=(1.33e+14,'cm^3/(mol*s)'), n=0.5, Ea=(700,'cal/mol'), T0=(1,'K')), +# rank = 10, +# shortDesc = """The chemkin file reaction is CH4 + F <=> CH3 + HF""", +# longDesc = +# """ +# Training reaction from kinetics library: YF +# Original entry: CH4 + F <=> CH3 + HF +# """, +# ) + +entry( + index = 43059, + label = "F + C2H2 <=> HF + C2H-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.2e+13,'cm^3/(mol*s)'), n=0, Ea=(19700,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H2 + F <=> C2H + HF""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: C2H2 + F <=> C2H + HF +""", +) + +entry( + index = 43060, + label = "F + C4H10 <=> HF + pC4H9", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.89e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H10 + F <=> pC4H9 + HF""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: C4H10 + F <=> pC4H9 + HF +""", +) + +entry( + index = 43061, + label = "F + C4H10b <=> HF + CH3CHCH2CH3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(4.68e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H10 + F <=> sC4H9 + HF""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: C4H10 + F <=> sC4H9 + HF +""", +) + +entry( + index = 43062, + label = "F + iC4H10 <=> HF + ipC4H9", + degeneracy = 9.0, + kinetics = Arrhenius(A=(4.07e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H10 + F <=> iC4H9 + HF""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: iC4H10 + F <=> iC4H9 + HF +""", +) + +entry( + index = 43063, + label = "F + iC4H10b <=> HF + tC4H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.75e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H10 + F <=> tC4H9 + HF""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: iC4H10 + F <=> tC4H9 + HF +""", +) + +entry( + index = 43064, + label = "F + CH2CO <=> HF + HCCO_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is F + CH2CO <=> HF + HCCO""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: F + CH2CO <=> HF + HCCO +""", +) + From 799923c7e0e7b14e44619af828fa546c2d9d7ed3 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 15:25:40 -0400 Subject: [PATCH 09/45] added halogen nodes to Disproportionation family tree --- .../families/Disproportionation/groups.py | 9117 ++++++++++++++--- 1 file changed, 7774 insertions(+), 1343 deletions(-) diff --git a/input/kinetics/families/Disproportionation/groups.py b/input/kinetics/families/Disproportionation/groups.py index 01b8d9b512..da44826442 100644 --- a/input/kinetics/families/Disproportionation/groups.py +++ b/input/kinetics/families/Disproportionation/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Disproportionation/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ If a birad, reaction site *1 needs to be a triplet. If a birad, reaction site *3 needs to be a triplet. If a tri-rad or quad-rad, reaction site *1 and *3 can be anything but singlet. @@ -25,7 +25,7 @@ entry( index = 0, label = "Y_rad_birad_trirad_quadrad", - group = "OR{Y_1centerquadrad, Y_1centertrirad, Y_2centerbirad, Y_1centerbirad, Y_rad}", + group = "OR{C_triplet, Y_1centertrirad, Y_2centerbirad, Y_1centerbirad, Y_rad}", kinetics = None, ) @@ -38,2352 +38,7698 @@ entry( index = 2, - label = "Y_1centerquadrad", - group = "OR{C_quintet, C_triplet}", + label = "C_triplet", + group = +""" +1 *1 C u2 p1 +""", kinetics = None, ) entry( index = 3, - label = "C_quintet", - group = -""" -1 *1 C u4 p0 -""", + label = "Y_1centertrirad", + group = "OR{N_atom_quartet, N_atom_doublet, C/H_or_Val7/quartet, C/H_or_Val7/doublet}", kinetics = None, ) entry( index = 4, - label = "C_triplet", - group = + label = "N_atom_quartet", + group = """ -1 *1 C u2 p1 +1 *1 N u3 p1 """, kinetics = None, ) entry( index = 5, - label = "Y_1centertrirad", - group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", + label = "N_atom_doublet", + group = +""" +1 *1 N u1 p2 +""", kinetics = None, ) entry( index = 6, - label = "N_atom_quartet", - group = + label = "C/H_or_Val7/quartet", + group = """ -1 *1 N u3 p1 +1 *1 C u3 p0 {2,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 7, - label = "N_atom_doublet", - group = + label = "CH_quartet", + group = """ -1 *1 N u1 p2 +1 *1 C u3 p0 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( index = 8, - label = "CH_quartet", - group = + label = "CH_quartet-F", + group = """ -1 *1 C u3 p0 {2,S} -2 H u0 p0 {1,S} +1 *1 C u3 p0 {2,S} +2 F1s u0 p3 {1,S} """, kinetics = None, ) entry( index = 9, - label = "CH_doublet", - group = + label = "CH_quartet-Cl", + group = """ -1 *1 C u1 p1 {2,S} -2 H u0 {1,S} +1 *1 C u3 p0 {2,S} +2 Cl1s u0 p3 {1,S} """, kinetics = None, ) entry( index = 10, - label = "Y_2centerbirad", - group = "OR{O2b, C2b, S2b}", + label = "CH_quartet-Br", + group = +""" +1 *1 C u3 p0 {2,S} +2 Br1s u0 p3 {1,S} +""", kinetics = None, ) entry( index = 11, - label = "O2b", - group = + label = "C/H_or_Val7/doublet", + group = """ -1 *1 O u1 {2,S} -2 O u1 {1,S} +1 *1 C u1 p1 {2,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 12, - label = "C2b", - group = + label = "CH_doublet", + group = """ -1 *1 C u1 {2,T} -2 C u1 {1,T} +1 *1 C u1 p1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( index = 13, - label = "S2b", - group = + label = "CH_doublet-F", + group = """ -1 *1 S u1 p2 {2,S} -2 S u1 p2 {1,S} +1 *1 C u1 p1 {2,S} +2 F1s u0 {1,S} """, kinetics = None, ) entry( index = 14, - label = "Y_1centerbirad", - group = + label = "CH_doublet-Cl", + group = """ -1 *1 R!H u2 +1 *1 C u1 p1 {2,S} +2 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 15, - label = "CO_birad_triplet", - group = + label = "CH_doublet-Br", + group = """ -1 *1 C u2 {2,D} -2 O2d u0 {1,D} +1 *1 C u1 p1 {2,S} +2 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 16, - label = "O_atom_triplet", - group = -""" -1 *1 O u2 -""", + label = "Y_2centerbirad", + group = "OR{O2b, C2b, S2b}", kinetics = None, ) entry( index = 17, - label = "CS_birad_triplet", - group = + label = "O2b", + group = """ -1 *1 C u2 {2,D} -2 S2d u0 {1,D} +1 *1 O u1 {2,S} +2 O u1 {1,S} """, kinetics = None, ) entry( index = 18, - label = "S_atom_triplet", - group = + label = "C2b", + group = """ -1 *1 S2s u2 p2 +1 *1 C u1 {2,T} +2 C u1 {1,T} """, kinetics = None, ) entry( index = 19, - label = "CH2_triplet", - group = + label = "S2b", + group = """ -1 *1 C u2 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 S u1 p2 {2,S} +2 S u1 p2 {1,S} """, kinetics = None, ) entry( index = 20, - label = "NH_triplet", - group = + label = "Y_1centerbirad", + group = """ -1 *1 N3s u2 {2,S} -2 H u0 {1,S} +1 *1 R!H!Val7 u2 """, kinetics = None, ) entry( index = 21, - label = "Y_rad", - group = + label = "CO_birad_triplet", + group = """ -1 *1 R u1 +1 *1 C u2 {2,D} +2 O2d u0 {1,D} """, kinetics = None, ) entry( index = 22, - label = "H_rad", - group = + label = "O_atom_triplet", + group = """ -1 *1 H u1 +1 *1 O u2 """, kinetics = None, ) entry( index = 23, - label = "Ct_rad", - group = + label = "CS_birad_triplet", + group = """ -1 *1 Ct u1 {2,T} -2 R!H u0 {1,T} +1 *1 C u2 {2,D} +2 S2d u0 {1,D} """, kinetics = None, ) entry( index = 24, - label = "Ct_rad/Ct", - group = + label = "S_atom_triplet", + group = """ -1 *1 Ct u1 {2,T} -2 Ct u0 {1,T} +1 *1 S2s u2 p2 """, kinetics = None, ) entry( index = 25, - label = "Ct_rad/Nt", - group = + label = "C/H_or_Val7/2_triplet", + group = """ -1 *1 Ct u1 {2,T} -2 [N3t,N5tc] u0 {1,T} +1 *1 C u2 {2,S} {3,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 26, - label = "O_rad", - group = + label = "CH2_triplet", + group = """ -1 *1 O u1 {2,S} -2 R u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 27, - label = "O_pri_rad", - group = + label = "CH2_triplet-HF", + group = """ -1 *1 O u1 {2,S} -2 H u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 H u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( index = 28, - label = "O_sec_rad", - group = + label = "CH2_triplet-HCl", + group = """ -1 *1 O u1 {2,S} -2 R!H u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 29, - label = "O_rad/NonDeC", - group = + label = "CH2_triplet-HBr", + group = """ -1 *1 O u1 {2,S} -2 Cs u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 30, - label = "O_rad/NonDeO", - group = + label = "CH2_triplet-FF", + group = """ -1 *1 O u1 {2,S} -2 O u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( index = 31, - label = "O_rad/NonDeN", - group = + label = "CH2_triplet-FCl", + group = """ -1 *1 O u1 {2,S} -2 N3s u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 32, - label = "O_rad/OneDe", - group = + label = "CH2_triplet-FBr", + group = """ -1 *1 O u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 33, - label = "S_rad", - group = + label = "CH2_triplet-ClCl", + group = """ -1 *1 S u1 {2,S} -2 R u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 34, - label = "S_pri_rad", - group = + label = "CH2_triplet-ClBr", + group = """ -1 *1 S u1 p2 {2,S} -2 H u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 35, - label = "S_sec_rad", - group = + label = "CH2_triplet-BrBr", + group = """ -1 *1 S u1 p2 {2,S} -2 R!H u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 36, - label = "S_rad/NonDeC", - group = + label = "N/H_or_Val7/triplet", + group = """ -1 *1 S u1 p2 {2,S} -2 Cs u0 {1,S} +1 *1 N3s u2 {2,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 37, - label = "S_rad/NonDeS", - group = + label = "NH_triplet", + group = """ -1 *1 S2s u1 p2 {2,S} -2 S u0 {1,S} +1 *1 N3s u2 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( index = 38, - label = "S_rad/OneDe", - group = + label = "NH_triplet-F", + group = """ -1 *1 S u1 p2 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 N3s u2 {2,S} +2 F1s u0 {1,S} """, kinetics = None, ) entry( index = 39, - label = "Cd_rad", - group = + label = "NH_triplet-Cl", + group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} +1 *1 N3s u2 {2,S} +2 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 40, - label = "Cd_pri_rad", - group = + label = "NH_triplet-Br", + group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 H u0 {1,S} +1 *1 N3s u2 {2,S} +2 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 41, - label = "Cd_sec_rad", - group = + label = "Y_rad", + group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R!H u0 {1,S} +1 *1 R u1 """, kinetics = None, ) entry( index = 42, - label = "Cd_rad/NonDeC", - group = + label = "H_rad", + group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cs u0 {1,S} +1 *1 H u1 """, kinetics = None, ) entry( index = 43, - label = "Cd_rad/NonDeN", - group = + label = "Val7_rad", + group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 N3s u0 {1,S} +1 *1 Val7 u1 p3 """, kinetics = None, ) entry( index = 44, - label = "Cd_rad/NonDeO", - group = + label = "F_rad", + group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 O u0 {1,S} +1 *1 F u1 p3 """, kinetics = None, ) entry( index = 45, - label = "Cd_rad/NonDeS", - group = + label = "Cl_rad", + group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 S u0 {1,S} +1 *1 Cl u1 p3 """, kinetics = None, ) entry( index = 46, - label = "Cd_rad/OneDe", - group = + label = "Br_rad", + group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Br u1 p3 """, kinetics = None, ) entry( index = 47, - label = "Cb_rad", - group = + label = "Ct_rad", + group = """ -1 *1 Cb u1 {2,B} {3,B} -2 [Cb,Cbf] u0 {1,B} -3 [Cb,Cbf] u0 {1,B} +1 *1 Ct u1 {2,T} +2 R!H!Val7 u0 {1,T} """, kinetics = None, ) entry( index = 48, - label = "CO_rad", - group = + label = "Ct_rad/Ct", + group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R u0 {1,S} +1 *1 Ct u1 {2,T} +2 Ct u0 {1,T} """, kinetics = None, ) entry( index = 49, - label = "CO_pri_rad", - group = + label = "Ct_rad/Nt", + group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 H u0 {1,S} +1 *1 Ct u1 {2,T} +2 [N3t,N5tc] u0 {1,T} """, kinetics = None, ) entry( index = 50, - label = "CO_sec_rad", - group = + label = "O_rad", + group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R!H u0 {1,S} +1 *1 O u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( index = 51, - label = "CO_rad/NonDe", - group = + label = "O_pri_rad-H_or_Val7-1", + group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cs,O,S] u0 {1,S} +1 *1 O u1 {2,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 52, - label = "CO_rad/OneDe", - group = + label = "O_pri_rad", + group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 O u1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( index = 53, - label = "CS_rad", - group = + label = "O_pri_rad-F", + group = """ -1 *1 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 R u0 {1,S} +1 *1 O u1 {2,S} +2 F1s u0 {1,S} """, kinetics = None, ) entry( index = 54, - label = "CS_pri_rad", - group = + label = "O_pri_rad-Cl", + group = """ -1 *1 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 H u0 {1,S} +1 *1 O u1 {2,S} +2 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 55, - label = "CS_sec_rad", - group = + label = "O_pri_rad-Br", + group = """ -1 *1 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 R!H u0 {1,S} +1 *1 O u1 {2,S} +2 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 56, - label = "CS_rad/NonDe", - group = + label = "O_sec_rad", + group = """ -1 *1 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 [Cs,O,S] u0 {1,S} +1 *1 O u1 {2,S} +2 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 57, - label = "CS_rad/OneDe", - group = + label = "O_rad/NonDeC", + group = """ -1 *1 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 O u1 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( index = 58, - label = "Cs_rad", - group = + label = "O_rad/NonDeO", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *1 O u1 {2,S} +2 O u0 {1,S} """, kinetics = None, ) entry( index = 59, - label = "C_methyl", - group = + label = "O_rad/NonDeN", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 O u1 {2,S} +2 N3s u0 {1,S} """, kinetics = None, ) entry( index = 60, - label = "C_pri_rad", - group = + label = "O_rad/OneDe", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 R!H u0 {1,S} +1 *1 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 61, - label = "C_rad/H2/Cs", - group = + label = "S_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} +1 *1 S u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( index = 62, - label = "C_rad/H2/Cd", - group = + label = "S_pri_rad-H_or_Val7-1", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cd u0 {1,S} +1 *1 S u1 p2 {2,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 63, - label = "C_rad/H2/Ct", - group = + label = "S_pri_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Ct u0 {1,S} +1 *1 S u1 p2 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( index = 64, - label = "C_rad/H2/Cb", - group = + label = "S_pri_rad-F", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cb u0 {1,S} +1 *1 S u1 p2 {2,S} +2 F1s u0 {1,S} """, kinetics = None, ) entry( index = 65, - label = "C_rad/H2/CO", - group = + label = "S_pri_rad-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 CO u0 {1,S} +1 *1 S u1 p2 {2,S} +2 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 66, - label = "C_rad/H2/O", - group = + label = "S_pri_rad-Br", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} +1 *1 S u1 p2 {2,S} +2 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 67, - label = "C_rad/H2/CS", - group = + label = "S_sec_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 CS u0 {1,S} +1 *1 S u1 p2 {2,S} +2 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 68, - label = "C_rad/H2/S", - group = + label = "S_rad/NonDeC", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 S u0 {1,S} +1 *1 S u1 p2 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( index = 69, - label = "C_rad/H2/N", - group = + label = "S_rad/NonDeS", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 N u0 {1,S} +1 *1 S2s u1 p2 {2,S} +2 S u0 {1,S} """, kinetics = None, ) entry( index = 70, - label = "C_sec_rad", - group = + label = "S_rad/OneDe", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} +1 *1 S u1 p2 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 71, - label = "C_rad/H/NonDeC", - group = + label = "Cd_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 R u0 {1,S} """, kinetics = None, ) entry( index = 72, - label = "C_rad/H/NonDeO", - group = + label = "Cd_pri_rad-H_or_Val7-1", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 73, - label = "C_rad/H/CsO", - group = + label = "Cd_pri_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 O u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 74, - label = "C_rad/H/O2", - group = + label = "Cd_pri_rad-F", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 O u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 F1s u0 {1,S} """, kinetics = None, ) entry( index = 75, - label = "C_rad/H/NonDeS", - group = + label = "Cd_pri_rad-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 76, - label = "C_rad/H/CsS", - group = + label = "Cd_pri_rad-Br", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 77, - label = "C_rad/H/S2", - group = + label = "Cd_sec_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 S u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 78, - label = "C_rad/H/NonDeN", - group = + label = "Cd_rad/NonDeC", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 N u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 Cs u0 {1,S} """, kinetics = None, ) entry( index = 79, - label = "C_rad/H/OneDe", - group = + label = "Cd_rad/NonDeN", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S,N] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 N3s u0 {1,S} """, kinetics = None, ) entry( index = 80, - label = "C_rad/H/OneDeC", - group = + label = "Cd_rad/NonDeO", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 O u0 {1,S} """, kinetics = None, ) entry( index = 81, - label = "C_rad/H/OneDeO", - group = + label = "Cd_rad/NonDeS", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 S u0 {1,S} """, kinetics = None, ) entry( index = 82, - label = "C_rad/H/OneDeS", - group = + label = "Cd_rad/OneDe", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 S u0 {1,S} """, kinetics = None, ) entry( index = 83, - label = "C_rad/H/OneDeN", - group = + label = "Cb_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 N u0 {1,S} +1 *1 Cb u1 {2,B} {3,B} +2 [Cb,Cbf] u0 {1,B} +3 [Cb,Cbf] u0 {1,B} """, kinetics = None, ) entry( index = 84, - label = "C_rad/H/TwoDe", - group = + label = "CO_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 R u0 {1,S} """, kinetics = None, ) entry( index = 85, - label = "C_ter_rad", - group = + label = "CO_pri_rad-H_or_Val7-1", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 86, - label = "C_rad/NonDeC", - group = + label = "CO_pri_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cs,O,S] u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 87, - label = "C_rad/Cs3", - group = + label = "CO_pri_rad-F", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 F1s u0 {1,S} """, kinetics = None, ) entry( index = 88, - label = "C_rad/NDMustO", - group = + label = "CO_pri_rad-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 O u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 89, - label = "C_rad/OneDe", - group = + label = "CO_pri_rad-Br", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 90, - label = "C_rad/Cs2", - group = + label = "CO_sec_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 91, - label = "C_rad/ODMustO", - group = + label = "CO_rad/NonDe", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( index = 92, - label = "C_rad/TwoDe", - group = + label = "CO_rad/OneDe", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( index = 93, - label = "C_rad/Cs", - group = + label = "CS_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 R u0 {1,S} """, kinetics = None, ) entry( index = 94, - label = "C_rad/TDMustO", - group = + label = "CS_pri_rad-H_or_Val7-1", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 95, - label = "C_rad/ThreeDe", - group = + label = "CS_pri_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 96, - label = "N3_rad", - group = + label = "CS_pri_rad-F", + group = """ -1 *1 [N3s,N3d] u1 +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 F1s u0 {1,S} """, kinetics = None, ) entry( index = 97, - label = "N3s_rad", - group = + label = "CS_pri_rad-Cl", + group = """ -1 *1 N3s u1 +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 98, - label = "NH2_rad", - group = + label = "CS_pri_rad-Br", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 99, - label = "N3s_rad_pri", - group = + label = "CS_sec_rad", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 R!H u0 {1,S} -3 H u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 100, - label = "N3s_rad/H/NonDe", - group = + label = "CS_rad/NonDe", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 [Cs,N3s,O2s,S2s] u0 {1,S} -3 H u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( index = 101, - label = "N3s_rad/H/NonDeC", - group = + label = "CS_rad/OneDe", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 102, - label = "N3s_rad/H/NonDeO", - group = + label = "Cs_rad", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} -3 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 R u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( index = 103, - label = "N3s_rad/H/NonDeS", - group = + label = "C_methyl-H_or_Val7-3", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 104, - label = "N3s_rad/H/NonDeN", - group = + label = "C_methyl", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 N3s u0 {1,S} -3 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 105, - label = "N3s_rad/H/OneDe", - group = + label = "C_methyl-HHF", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} -3 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 106, - label = "N3s_rad_sec", - group = + label = "C_methyl-HHCl", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 107, - label = "N3s_rad/NonDe2", - group = + label = "C_methyl-HHBr", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 [Cs,N3s,O2s,S2s] u0 {1,S} -3 [Cs,N3s,O2s,S2s] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 108, - label = "N3s_rad/OneDe", - group = + label = "C_methyl-HFF", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} -3 [Cs,N3s,O2s,S2s] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 109, - label = "N3s_rad/TwoDe", - group = + label = "C_methyl-HFCl", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 110, - label = "N3d_rad", - group = + label = "C_methyl-HFBr", + group = """ -1 *1 N3d u1 +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 111, - label = "N3d_rad/C", - group = + label = "C_methyl-HClCl", + group = """ -1 *1 N3d u1 {2,D} -2 C u0 {1,D} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 112, - label = "N3d_rad/O", - group = + label = "C_methyl-HClBr", + group = """ -1 *1 N3d u1 {2,D} -2 O2d u0 {1,D} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 113, - label = "N3d_rad/N", - group = + label = "C_methyl-HBrBr", + group = """ -1 *1 N3d u1 {2,D} -2 N u0 {1,D} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 114, - label = "N5_rad", - group = + label = "C_methyl-FFF", + group = """ -1 *1 [N5sc,N5dc,N5tc,N5b] u1 +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 115, - label = "N5s_rad", - group = + label = "C_methyl-FFCl", + group = """ -1 *1 N5sc u1 p0 +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 116, - label = "N5dc_rad", - group = + label = "C_methyl-FFBr", + group = """ -1 *1 N5dc u1 p0 c+1 {2,D} {3,S} -2 R!H u0 c0 {1,D} -3 [C2sc,N1sc,O0sc,S0sc,S2sc,S2dc,S4dc,S4tdc,S6sc,S6dc,S6tdc] u0 c-1 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 117, - label = "N5t_rad", - group = + label = "C_methyl-FClCl", + group = """ -1 *1 N5tc u1 p0 {2,T} -2 R!H ux {1,T} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 118, - label = "XH_Rrad", - group = + label = "C_methyl-FClBr", + group = """ -1 *2 R!H u0 {2,[S,D,B]} {3,S} -2 *3 R!H u1 {1,[S,D,B]} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 119, - label = "XH_s_Rrad", - group = + label = "C_methyl-FBrBr", + group = """ -1 *2 R!H u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 120, - label = "Cdpri_Rrad", - group = + label = "C_methyl-ClClCl", + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 121, - label = "Cdpri_Csrad", - group = + label = "C_methyl-ClClBr", + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 122, - label = "Cdpri_Cdrad", - group = + label = "C_methyl-ClBrBr", + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 123, - label = "Cdpri_COrad", - group = + label = "C_methyl-BrBrBr", + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 124, - label = "Cdpri_Orad", - group = + label = "C_pri_rad-H_or_Val7-2", + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 125, - label = "Cdpri_Nrad", - group = + label = "C_pri_rad", + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 126, - label = "COpri_Rrad", - group = + label = "C_rad/H2/Cs", + group = """ -1 *2 CO u0 {2,S} {3,S} -2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 127, - label = "COpri_Csrad", - group = + label = "C_rad/H2/Cd", + group = """ -1 *2 CO u0 {2,S} {3,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cd u0 {1,S} """, kinetics = None, ) entry( index = 128, - label = "COpri_Cdrad", - group = + label = "C_rad/H2/Ct", + group = """ -1 *2 CO u0 {2,S} {3,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( index = 129, - label = "COpri_COrad", - group = + label = "C_rad/H2/Cb", + group = """ -1 *2 CO u0 {2,S} {3,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( index = 130, - label = "COpri_Orad", - group = + label = "C_rad/H2/CO", + group = """ -1 *2 CO u0 {2,S} {3,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( index = 131, - label = "COpri_Nrad", - group = + label = "C_rad/H2/O", + group = """ -1 *2 CO u0 {2,S} {3,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( index = 132, - label = "O_Rrad", - group = + label = "C_rad/H2/CS", + group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( index = 133, - label = "O_Csrad", - group = + label = "C_rad/H2/S", + group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( index = 134, - label = "O_Cdrad", - group = + label = "C_rad/H2/N", + group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( index = 135, - label = "O_COrad", - group = + label = "C_pri_rad-HF", + group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 136, - label = "O_Orad", - group = + label = "C_rad/H2/Cs-HF", + group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 137, - label = "O_Nrad", - group = + label = "C_rad/H2/Cd-HF", + group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cd u0 {1,S} """, kinetics = None, ) entry( index = 138, - label = "O_Srad", - group = + label = "C_rad/H2/Ct-HF", + group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 S u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( index = 139, - label = "O_SradOd", - group = + label = "C_rad/H2/Cb-HF", + group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 S u1 p[0,1] {1,S} {4,D} -3 *4 H u0 {1,S} -4 [O2d,S2d] u0 {2,D} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( index = 140, - label = "O_SradOdOd", - group = + label = "C_rad/H2/CO-HF", + group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 S6dd u1 p0 {1,S} {4,D} {5,D} -3 *4 H u0 {1,S} -4 [O2d,S2d] u0 {2,D} -5 [O2d,S2d] u0 {2,D} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( index = 141, - label = "S_Rrad", - group = + label = "C_rad/H2/O-HF", + group = """ -1 *2 S u0 {2,S} {3,S} -2 *3 [Cs,Cd,S] u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( index = 142, - label = "S_Csrad", - group = + label = "C_rad/H2/CS-HF", + group = """ -1 *2 S u0 {2,S} {3,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( index = 143, - label = "S_Cdrad", - group = + label = "C_rad/H2/S-HF", + group = """ -1 *2 S u0 {2,S} {3,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( index = 144, - label = "S_Srad", - group = + label = "C_rad/H2/N-HF", + group = """ -1 *2 S u0 {2,S} {3,S} -2 *3 S u1 {1,S} -3 *4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( index = 145, - label = "Cmethyl_Rrad", - group = + label = "C_pri_rad-HCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 146, - label = "Cmethyl_Csrad", - group = + label = "C_rad/H2/Cs-HCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 147, - label = "Cmethyl_Csrad/H/Cd", - group = + label = "C_rad/H2/Cd-HCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cd u0 {1,S} """, kinetics = None, ) entry( index = 148, - label = "Cmethyl_Cdrad", - group = + label = "C_rad/H2/Ct-HCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( index = 149, - label = "Cmethyl_COrad", - group = + label = "C_rad/H2/Cb-HCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( index = 150, - label = "Cmethyl_Orad", - group = + label = "C_rad/H2/CO-HCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( index = 151, - label = "Cmethyl_Srad", - group = + label = "C_rad/H2/O-HCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 S u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( index = 152, - label = "Cmethyl_Nrad", - group = + label = "C_rad/H2/CS-HCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( index = 153, - label = "Cpri_Rrad", - group = + label = "C_rad/H2/S-HCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 R!H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( index = 154, - label = "C/H2/Nd_Rrad", - group = + label = "C_rad/H2/N-HCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( index = 155, - label = "C/H2/Nd_Csrad", - group = + label = "C_pri_rad-HBr", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 156, - label = "C/H2/Nd_Csrad/H/Cd", - group = + label = "C_rad/H2/Cs-HBr", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 157, - label = "C/H2/Nd_Cdrad", - group = + label = "C_rad/H2/Cd-HBr", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Cd u0 {1,S} """, kinetics = None, ) entry( index = 158, - label = "C/H2/Nd_COrad", - group = + label = "C_rad/H2/Ct-HBr", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( index = 159, - label = "C/H2/Nd_CSrad", - group = + label = "C_rad/H2/Cb-HBr", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 CS u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( index = 160, - label = "C/H2/Nd_Orad", - group = + label = "C_rad/H2/CO-HBr", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( index = 161, - label = "C/H2/Nd_Nrad", - group = + label = "C_rad/H2/O-HBr", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 N3s u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( index = 162, - label = "C/H2/Nd_Srad", - group = + label = "C_rad/H2/CS-HBr", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 S u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( index = 163, - label = "C/H2/De_Rrad", - group = + label = "C_rad/H2/S-HBr", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( index = 164, - label = "C/H2/De_Csrad", - group = + label = "C_rad/H2/N-HBr", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( index = 165, - label = "C/H2/De_Csrad/H/Cd", - group = + label = "C_pri_rad-FF", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 166, - label = "C/H2/Cd_Csrad", - group = + label = "C_rad/H2/Cs-FF", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 167, - label = "C/H2/De_Cdrad", - group = + label = "C_rad/H2/Cd-FF", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Cd u0 {1,S} """, kinetics = None, ) entry( index = 168, - label = "C/H2/De_COrad", - group = + label = "C_rad/H2/Ct-FF", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( index = 169, - label = "C/H2/De_Orad", - group = + label = "C_rad/H2/Cb-FF", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( index = 170, - label = "C/H2/De_Nrad", - group = + label = "C_rad/H2/CO-FF", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( index = 171, - label = "Csec_Rrad", - group = + label = "C_rad/H2/O-FF", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 R!H u0 {1,S} -5 R!H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( index = 172, - label = "C/H/NdNd_Rrad", - group = + label = "C_rad/H2/CS-FF", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( index = 173, - label = "C/H/NdNd_Csrad", - group = + label = "C_rad/H2/S-FF", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( index = 174, - label = "C/H/NdMd_Csrad/H/Cd", - group = + label = "C_rad/H2/N-FF", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( index = 175, - label = "C/H/NdNd_Cdrad", - group = + label = "C_pri_rad-FCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 176, - label = "C/H/NdNd_COrad", - group = + label = "C_rad/H2/Cs-FCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 177, - label = "C/H/NdNd_Orad", - group = + label = "C_rad/H2/Cd-FCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cd u0 {1,S} """, kinetics = None, ) entry( index = 178, - label = "C/H/NdNd_Nrad", - group = + label = "C_rad/H2/Ct-FCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( index = 179, - label = "C/H/NdDe_Rrad", - group = + label = "C_rad/H2/Cb-FCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( index = 180, - label = "C/H/NdDe_Csrad", - group = + label = "C_rad/H2/CO-FCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( index = 181, - label = "C/H/NdDe_Csrad/H/Cd", - group = + label = "C_rad/H2/O-FCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( index = 182, - label = "C/H/NdDe_Cdrad", - group = + label = "C_rad/H2/CS-FCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( index = 183, - label = "C/H/NdDe_COrad", - group = + label = "C_rad/H2/S-FCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( index = 184, - label = "C/H/NdDe_Orad", - group = + label = "C_rad/H2/N-FCl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( index = 185, - label = "C/H/NdDe_Nrad", - group = + label = "C_pri_rad-FBr", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 186, - label = "C/H/DeDe_Rrad", - group = + label = "C_rad/H2/Cs-FBr", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 187, - label = "C/H/DeDe_Csrad", - group = + label = "C_rad/H2/Cd-FBr", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cd u0 {1,S} """, kinetics = None, ) entry( index = 188, - label = "C/H/DeDe_Csrad/H/Cd", - group = + label = "C_rad/H2/Ct-FBr", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( index = 189, - label = "C/H/CdCd_Csrad/H/Cd", - group = + label = "C_rad/H2/Cb-FBr", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 Cd u0 {1,S} -5 Cd u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( index = 190, - label = "C/H/DeDe_Cdrad", - group = + label = "C_rad/H2/CO-FBr", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( index = 191, - label = "C/H/DeDe_COrad", - group = + label = "C_rad/H2/O-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 192, + label = "C_rad/H2/CS-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 193, + label = "C_rad/H2/S-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 194, + label = "C_rad/H2/N-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 195, + label = "C_pri_rad-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 196, + label = "C_rad/H2/Cs-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 197, + label = "C_rad/H2/Cd-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 198, + label = "C_rad/H2/Ct-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 199, + label = "C_rad/H2/Cb-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 200, + label = "C_rad/H2/CO-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 201, + label = "C_rad/H2/O-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 202, + label = "C_rad/H2/CS-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 203, + label = "C_rad/H2/S-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 204, + label = "C_rad/H2/N-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 205, + label = "C_pri_rad-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 206, + label = "C_rad/H2/Cs-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 207, + label = "C_rad/H2/Cd-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 208, + label = "C_rad/H2/Ct-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 209, + label = "C_rad/H2/Cb-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 210, + label = "C_rad/H2/CO-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 211, + label = "C_rad/H2/O-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 212, + label = "C_rad/H2/CS-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 213, + label = "C_rad/H2/S-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 214, + label = "C_rad/H2/N-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 215, + label = "C_pri_rad-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 216, + label = "C_rad/H2/Cs-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 217, + label = "C_rad/H2/Cd-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 218, + label = "C_rad/H2/Ct-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 219, + label = "C_rad/H2/Cb-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 220, + label = "C_rad/H2/CO-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 221, + label = "C_rad/H2/O-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 222, + label = "C_rad/H2/CS-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 223, + label = "C_rad/H2/S-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 224, + label = "C_rad/H2/N-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 225, + label = "C_sec_rad-H_or_Val7-1", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [H,Val7] u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 226, + label = "C_sec_rad", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 227, + label = "C_rad/H/NonDeC", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 228, + label = "C_rad/H/NonDeO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 229, + label = "C_rad/H/CsO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 230, + label = "C_rad/H/O2", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 231, + label = "C_rad/H/NonDeS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 232, + label = "C_rad/H/CsS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 233, + label = "C_rad/H/S2", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 234, + label = "C_rad/H/NonDeN", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 N u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 235, + label = "C_rad/H/OneDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 236, + label = "C_rad/H/OneDeC", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 237, + label = "C_rad/H/OneDeO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 238, + label = "C_rad/H/OneDeS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 239, + label = "C_rad/H/OneDeN", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 240, + label = "C_rad/H/TwoDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 241, + label = "C_sec_rad-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 242, + label = "C_rad/H/NonDeC-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 243, + label = "C_rad/H/NonDeO-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 O u0 {1,S} +4 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 244, + label = "C_rad/H/CsO-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 245, + label = "C_rad/H/O2-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 246, + label = "C_rad/H/NonDeS-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 S u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 247, + label = "C_rad/H/CsS-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 248, + label = "C_rad/H/S2-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 249, + label = "C_rad/H/NonDeN-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 N u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 250, + label = "C_rad/H/OneDe-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 251, + label = "C_rad/H/OneDeC-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 252, + label = "C_rad/H/OneDeO-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 253, + label = "C_rad/H/OneDeS-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 254, + label = "C_rad/H/OneDeN-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 255, + label = "C_rad/H/TwoDe-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 256, + label = "C_sec_rad-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 257, + label = "C_rad/H/NonDeC-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 258, + label = "C_rad/H/NonDeO-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 O u0 {1,S} +4 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 259, + label = "C_rad/H/CsO-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 260, + label = "C_rad/H/O2-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 261, + label = "C_rad/H/NonDeS-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 S u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 262, + label = "C_rad/H/CsS-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 263, + label = "C_rad/H/S2-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 264, + label = "C_rad/H/NonDeN-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 N u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 265, + label = "C_rad/H/OneDe-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 266, + label = "C_rad/H/OneDeC-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 267, + label = "C_rad/H/OneDeO-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 268, + label = "C_rad/H/OneDeS-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 269, + label = "C_rad/H/OneDeN-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 270, + label = "C_rad/H/TwoDe-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 271, + label = "C_sec_rad-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 272, + label = "C_rad/H/NonDeC-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 273, + label = "C_rad/H/NonDeO-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 O u0 {1,S} +4 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 274, + label = "C_rad/H/CsO-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 275, + label = "C_rad/H/O2-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 276, + label = "C_rad/H/NonDeS-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 S u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 277, + label = "C_rad/H/CsS-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 278, + label = "C_rad/H/S2-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 279, + label = "C_rad/H/NonDeN-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 N u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 280, + label = "C_rad/H/OneDe-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 281, + label = "C_rad/H/OneDeC-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 282, + label = "C_rad/H/OneDeO-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 283, + label = "C_rad/H/OneDeS-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 284, + label = "C_rad/H/OneDeN-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 285, + label = "C_rad/H/TwoDe-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 286, + label = "C_ter_rad", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 R!H!Val7 u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 287, + label = "C_rad/NonDeC", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cs,O,S] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 288, + label = "C_rad/Cs3", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 289, + label = "C_rad/NDMustO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 O u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 290, + label = "C_rad/OneDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 291, + label = "C_rad/Cs2", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 292, + label = "C_rad/ODMustO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 293, + label = "C_rad/TwoDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 294, + label = "C_rad/Cs", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 295, + label = "C_rad/TDMustO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 296, + label = "C_rad/ThreeDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 297, + label = "N3_rad", + group = +""" +1 *1 [N3s,N3d] u1 +""", + kinetics = None, +) + +entry( + index = 298, + label = "N3s_rad", + group = +""" +1 *1 N3s u1 +""", + kinetics = None, +) + +entry( + index = 299, + label = "N/H_or_Val7/2_rad", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 300, + label = "NH2_rad", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 301, + label = "NH2_rad-HF", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 302, + label = "NH2_rad-HCl", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 303, + label = "NH2_rad-HBr", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 304, + label = "NH2_rad-FF", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 305, + label = "NH2_rad-FCl", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 306, + label = "NH2_rad-FBr", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 307, + label = "NH2_rad-ClCl", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 308, + label = "NH2_rad-ClBr", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 309, + label = "NH2_rad-BrBr", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 310, + label = "N3s_rad_pri-H_or_Val7-1", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 R!H!Val7 u0 {1,S} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 311, + label = "N3s_rad_pri", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 R!H!Val7 u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 312, + label = "N3s_rad/H/NonDe", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [Cs,N3s,O2s,S2s] u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 313, + label = "N3s_rad/H/NonDeC", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 314, + label = "N3s_rad/H/NonDeO", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 O2s u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 315, + label = "N3s_rad/H/NonDeS", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 316, + label = "N3s_rad/H/NonDeN", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 N3s u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 317, + label = "N3s_rad/H/OneDe", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 318, + label = "N3s_rad_pri-F", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 R!H!Val7 u0 {1,S} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 319, + label = "N3s_rad/H/NonDe-F", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [Cs,N3s,O2s,S2s] u0 {1,S} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 320, + label = "N3s_rad/H/NonDeC-F", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 321, + label = "N3s_rad/H/NonDeO-F", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 O2s u0 {1,S} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 322, + label = "N3s_rad/H/NonDeS-F", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 323, + label = "N3s_rad/H/NonDeN-F", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 N3s u0 {1,S} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 324, + label = "N3s_rad/H/OneDe-F", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 325, + label = "N3s_rad_pri-Cl", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 R!H!Val7 u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 326, + label = "N3s_rad/H/NonDe-Cl", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [Cs,N3s,O2s,S2s] u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 327, + label = "N3s_rad/H/NonDeC-Cl", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 328, + label = "N3s_rad/H/NonDeO-Cl", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 O2s u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 329, + label = "N3s_rad/H/NonDeS-Cl", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 330, + label = "N3s_rad/H/NonDeN-Cl", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 N3s u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 331, + label = "N3s_rad/H/OneDe-Cl", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 332, + label = "N3s_rad_pri-Br", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 R!H!Val7 u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 333, + label = "N3s_rad/H/NonDe-Br", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [Cs,N3s,O2s,S2s] u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 334, + label = "N3s_rad/H/NonDeC-Br", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 335, + label = "N3s_rad/H/NonDeO-Br", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 O2s u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 336, + label = "N3s_rad/H/NonDeS-Br", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 337, + label = "N3s_rad/H/NonDeN-Br", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 N3s u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 338, + label = "N3s_rad/H/OneDe-Br", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 339, + label = "N3s_rad_sec", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 R!H!Val7 u0 {1,S} +3 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 340, + label = "N3s_rad/NonDe2", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [Cs,N3s,O2s,S2s] u0 {1,S} +3 [Cs,N3s,O2s,S2s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 341, + label = "N3s_rad/OneDe", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} +3 [Cs,N3s,O2s,S2s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 342, + label = "N3s_rad/TwoDe", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 343, + label = "N3d_rad", + group = +""" +1 *1 N3d u1 +""", + kinetics = None, +) + +entry( + index = 344, + label = "N3d_rad/C", + group = +""" +1 *1 N3d u1 {2,D} +2 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 345, + label = "N3d_rad/O", + group = +""" +1 *1 N3d u1 {2,D} +2 O2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 346, + label = "N3d_rad/N", + group = +""" +1 *1 N3d u1 {2,D} +2 N u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 347, + label = "N5_rad", + group = +""" +1 *1 [N5sc,N5dc,N5tc,N5b] u1 +""", + kinetics = None, +) + +entry( + index = 348, + label = "N5s_rad", + group = +""" +1 *1 N5sc u1 p0 +""", + kinetics = None, +) + +entry( + index = 349, + label = "N5dc_rad", + group = +""" +1 *1 N5dc u1 p0 c+1 {2,D} {3,S} +2 R!H!Val7 u0 c0 {1,D} +3 [C2sc,N1sc,O0sc,S0sc,S2sc,S2dc,S4dc,S4tdc,S6sc,S6dc,S6tdc] u0 c-1 {1,S} +""", + kinetics = None, +) + +entry( + index = 350, + label = "N5t_rad", + group = +""" +1 *1 N5tc u1 p0 {2,T} +2 R!H!Val7 ux {1,T} +""", + kinetics = None, +) + +entry( + index = 351, + label = "XH_Rrad", + group = +""" +1 *2 R!H!Val7 u0 {2,[S,D,B]} {3,S} +2 *3 R!H!Val7 u1 {1,[S,D,B]} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 352, + label = "XH_s_Rrad", + group = +""" +1 *2 R!H!Val7 u0 {2,S} {3,S} +2 *3 R!H!Val7 u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 353, + label = "Cdpri_Rrad", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 354, + label = "Cdpri_Csrad", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 355, + label = "Cdpri_Cdrad", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 356, + label = "Cdpri_COrad", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 357, + label = "Cdpri_Orad", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 358, + label = "Cdpri_Nrad", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 359, + label = "COpri_Rrad", + group = +""" +1 *2 CO u0 {2,S} {3,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 360, + label = "COpri_Csrad", + group = +""" +1 *2 CO u0 {2,S} {3,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 361, + label = "COpri_Cdrad", + group = +""" +1 *2 CO u0 {2,S} {3,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 362, + label = "COpri_COrad", + group = +""" +1 *2 CO u0 {2,S} {3,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 363, + label = "COpri_Orad", + group = +""" +1 *2 CO u0 {2,S} {3,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 364, + label = "COpri_Nrad", + group = +""" +1 *2 CO u0 {2,S} {3,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 365, + label = "O_Rrad", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 366, + label = "O_Csrad", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 367, + label = "O_Cdrad", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 368, + label = "O_COrad", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 369, + label = "O_Orad", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 370, + label = "O_Nrad", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 371, + label = "O_Srad", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 372, + label = "O_SradOd", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 S u1 p[0,1] {1,S} {4,D} +3 *4 H u0 {1,S} +4 [O2d,S2d] u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 373, + label = "O_SradOdOd", + group = +""" +1 *3 S6dd u1 p0 {2,S} {3,D} {4,D} +2 *2 O u0 {1,S} {5,S} +3 [O2d,S2d] u0 {1,D} +4 [O2d,S2d] u0 {1,D} +5 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 374, + label = "S_Rrad", + group = +""" +1 *2 S u0 {2,S} {3,S} +2 *3 [Cs,Cd,S] u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 375, + label = "S_Csrad", + group = +""" +1 *2 S u0 {2,S} {3,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 376, + label = "S_Cdrad", + group = +""" +1 *2 S u0 {2,S} {3,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 377, + label = "S_Srad", + group = +""" +1 *2 S u0 {2,S} {3,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 378, + label = "Cmethyl_Rrad-H_or_Val7-2", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 379, + label = "Cmethyl_Rrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 380, + label = "Cmethyl_Csrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 381, + label = "Cmethyl_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 382, + label = "Cmethyl_Csrad/H/Cd-HHF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 F1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 383, + label = "Cmethyl_Csrad/H/Cd-HHCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 Cl1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 384, + label = "Cmethyl_Csrad/H/Cd-HHBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 385, + label = "Cmethyl_Cdrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 386, + label = "Cmethyl_COrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 387, + label = "Cmethyl_Orad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 388, + label = "Cmethyl_Srad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 389, + label = "Cmethyl_Nrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 390, + label = "Cmethyl_Rrad-HF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 391, + label = "Cmethyl_Csrad-HF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 392, + label = "Cmethyl_Csrad/H/Cd-HFF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {1,S} +6 F1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 393, + label = "Cmethyl_Csrad/H/Cd-HFCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {1,S} +6 Cl1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 394, + label = "Cmethyl_Csrad/H/Cd-HFBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 395, + label = "Cmethyl_Cdrad-HF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 396, + label = "Cmethyl_COrad-HF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 397, + label = "Cmethyl_Orad-HF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 398, + label = "Cmethyl_Srad-HF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 399, + label = "Cmethyl_Nrad-HF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 400, + label = "Cmethyl_Rrad-HCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 401, + label = "Cmethyl_Csrad-HCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 402, + label = "Cmethyl_Csrad/H/Cd-HClCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 403, + label = "Cmethyl_Csrad/H/Cd-HClBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 404, + label = "Cmethyl_Cdrad-HCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 405, + label = "Cmethyl_COrad-HCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 406, + label = "Cmethyl_Orad-HCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 407, + label = "Cmethyl_Srad-HCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 408, + label = "Cmethyl_Nrad-HCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 409, + label = "Cmethyl_Rrad-HBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 410, + label = "Cmethyl_Csrad-HBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 411, + label = "Cmethyl_Csrad/H/Cd-HBrBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 412, + label = "Cmethyl_Cdrad-HBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 413, + label = "Cmethyl_COrad-HBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 414, + label = "Cmethyl_Orad-HBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 415, + label = "Cmethyl_Srad-HBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 416, + label = "Cmethyl_Nrad-HBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 417, + label = "Cmethyl_Rrad-FF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 418, + label = "Cmethyl_Csrad-FF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 419, + label = "Cmethyl_Csrad/H/Cd-FFF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} +6 F1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 420, + label = "Cmethyl_Csrad/H/Cd-FFCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} +6 Cl1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 421, + label = "Cmethyl_Csrad/H/Cd-FFBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 422, + label = "Cmethyl_Cdrad-FF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 423, + label = "Cmethyl_COrad-FF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 424, + label = "Cmethyl_Orad-FF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 425, + label = "Cmethyl_Srad-FF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 426, + label = "Cmethyl_Nrad-FF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 427, + label = "Cmethyl_Rrad-FCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 428, + label = "Cmethyl_Csrad-FCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 429, + label = "Cmethyl_Csrad/H/Cd-FClCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 430, + label = "Cmethyl_Csrad/H/Cd-FClBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 431, + label = "Cmethyl_Cdrad-FCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 432, + label = "Cmethyl_COrad-FCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 433, + label = "Cmethyl_Orad-FCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 434, + label = "Cmethyl_Srad-FCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 435, + label = "Cmethyl_Nrad-FCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 436, + label = "Cmethyl_Rrad-FBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 437, + label = "Cmethyl_Csrad-FBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 438, + label = "Cmethyl_Csrad/H/Cd-FBrBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 439, + label = "Cmethyl_Cdrad-FBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 440, + label = "Cmethyl_COrad-FBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 441, + label = "Cmethyl_Orad-FBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 442, + label = "Cmethyl_Srad-FBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 443, + label = "Cmethyl_Nrad-FBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 444, + label = "Cmethyl_Rrad-ClCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 445, + label = "Cmethyl_Csrad-ClCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 446, + label = "Cmethyl_Csrad/H/Cd-ClClCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 447, + label = "Cmethyl_Csrad/H/Cd-ClClBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 448, + label = "Cmethyl_Cdrad-ClCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 449, + label = "Cmethyl_COrad-ClCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 450, + label = "Cmethyl_Orad-ClCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 451, + label = "Cmethyl_Srad-ClCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 452, + label = "Cmethyl_Nrad-ClCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 453, + label = "Cmethyl_Rrad-ClBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 454, + label = "Cmethyl_Csrad-ClBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 455, + label = "Cmethyl_Csrad/H/Cd-ClBrBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 456, + label = "Cmethyl_Cdrad-ClBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 457, + label = "Cmethyl_COrad-ClBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 458, + label = "Cmethyl_Orad-ClBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 459, + label = "Cmethyl_Srad-ClBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 460, + label = "Cmethyl_Nrad-ClBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 461, + label = "Cmethyl_Rrad-BrBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 462, + label = "Cmethyl_Csrad-BrBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 463, + label = "Cmethyl_Csrad/H/Cd-BrBrBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 464, + label = "Cmethyl_Cdrad-BrBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 465, + label = "Cmethyl_COrad-BrBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 466, + label = "Cmethyl_Orad-BrBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 467, + label = "Cmethyl_Srad-BrBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 468, + label = "Cmethyl_Nrad-BrBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 469, + label = "Cpri_Rrad-H_or_Val7-1", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 [H,Val7] u0 {1,S} +5 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 470, + label = "Cpri_Rrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 471, + label = "C/H2/Nd_Rrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 472, + label = "C/H2/Nd_Csrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 473, + label = "C/H2/Nd_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 474, + label = "C/H2/Nd_Csrad/H/Cd-HF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 F1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 475, + label = "C/H2/Nd_Csrad/H/Cd-HCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 Cl1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 476, + label = "C/H2/Nd_Csrad/H/Cd-HBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 477, + label = "C/H2/Nd_Cdrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 478, + label = "C/H2/Nd_COrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 479, + label = "C/H2/Nd_CSrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CS u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 480, + label = "C/H2/Nd_Orad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 481, + label = "C/H2/Nd_Nrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N3s u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 482, + label = "C/H2/Nd_Srad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 483, + label = "C/H2/De_Rrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 484, + label = "C/H2/De_Csrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 485, + label = "C/H2/De_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 486, + label = "C/H2/De_Csrad/H/Cd-HF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 F1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 487, + label = "C/H2/De_Csrad/H/Cd-HCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 Cl1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 488, + label = "C/H2/De_Csrad/H/Cd-HBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 489, + label = "C/H2/Cd_Csrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 490, + label = "C/H2/De_Cdrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 491, + label = "C/H2/De_COrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 492, + label = "C/H2/De_Orad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 493, + label = "C/H2/De_Nrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 494, + label = "Cpri_Rrad-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 495, + label = "C/H2/Nd_Rrad-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 496, + label = "C/H2/Nd_Csrad-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 497, + label = "C/H2/Nd_Csrad/H/Cd-FF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 F1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 498, + label = "C/H2/Nd_Csrad/H/Cd-FCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 Cl1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 499, + label = "C/H2/Nd_Csrad/H/Cd-FBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 500, + label = "C/H2/Nd_Cdrad-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 501, + label = "C/H2/Nd_COrad-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 502, + label = "C/H2/Nd_CSrad-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CS u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 503, + label = "C/H2/Nd_Orad-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 504, + label = "C/H2/Nd_Nrad-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N3s u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 505, + label = "C/H2/Nd_Srad-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 506, + label = "C/H2/De_Rrad-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 507, + label = "C/H2/De_Csrad-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 508, + label = "C/H2/De_Csrad/H/Cd-FF", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 F1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 509, + label = "C/H2/De_Csrad/H/Cd-FCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 Cl1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 510, + label = "C/H2/De_Csrad/H/Cd-FBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 511, + label = "C/H2/Cd_Csrad-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 512, + label = "C/H2/De_Cdrad-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 513, + label = "C/H2/De_COrad-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 514, + label = "C/H2/De_Orad-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 515, + label = "C/H2/De_Nrad-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 516, + label = "Cpri_Rrad-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 517, + label = "C/H2/Nd_Rrad-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 518, + label = "C/H2/Nd_Csrad-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 519, + label = "C/H2/Nd_Csrad/H/Cd-ClCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 Cl1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 520, + label = "C/H2/Nd_Csrad/H/Cd-ClBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 521, + label = "C/H2/Nd_Cdrad-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 522, + label = "C/H2/Nd_COrad-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 523, + label = "C/H2/Nd_CSrad-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CS u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 524, + label = "C/H2/Nd_Orad-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 525, + label = "C/H2/Nd_Nrad-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N3s u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 526, + label = "C/H2/Nd_Srad-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 527, + label = "C/H2/De_Rrad-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 528, + label = "C/H2/De_Csrad-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 529, + label = "C/H2/De_Csrad/H/Cd-ClCl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 Cl1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 530, + label = "C/H2/De_Csrad/H/Cd-ClBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 531, + label = "C/H2/Cd_Csrad-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 532, + label = "C/H2/De_Cdrad-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 533, + label = "C/H2/De_COrad-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 534, + label = "C/H2/De_Orad-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 535, + label = "C/H2/De_Nrad-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 536, + label = "Cpri_Rrad-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 537, + label = "C/H2/Nd_Rrad-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 538, + label = "C/H2/Nd_Csrad-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 539, + label = "C/H2/Nd_Csrad/H/Cd-BrBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 540, + label = "C/H2/Nd_Cdrad-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 541, + label = "C/H2/Nd_COrad-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 542, + label = "C/H2/Nd_CSrad-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CS u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 543, + label = "C/H2/Nd_Orad-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 544, + label = "C/H2/Nd_Nrad-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N3s u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 545, + label = "C/H2/Nd_Srad-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 S u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 546, + label = "C/H2/De_Rrad-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 547, + label = "C/H2/De_Csrad-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 548, + label = "C/H2/De_Csrad/H/Cd-BrBr", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 549, + label = "C/H2/Cd_Csrad-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 550, + label = "C/H2/De_Cdrad-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 551, + label = "C/H2/De_COrad-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 552, + label = "C/H2/De_Orad-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 553, + label = "C/H2/De_Nrad-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 554, + label = "Csec_Rrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 R!H!Val7 u0 {1,S} +5 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 555, + label = "C/H/NdNd_Rrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 556, + label = "C/H/NdNd_Csrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 557, + label = "C/H_or_Val7/NdMd_Csrad/H_or_Val7/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 [H,Val7] u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 558, + label = "C/H/NdMd_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 559, + label = "C/H/NdMd_Csrad/H/Cd-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 F1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 560, + label = "C/H/NdMd_Csrad/H/Cd-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 Cl1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 561, + label = "C/H/NdMd_Csrad/H/Cd-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 562, + label = "C/H/NdNd_Cdrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 563, + label = "C/H/NdNd_COrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 564, + label = "C/H/NdNd_Orad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 565, + label = "C/H/NdNd_Nrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 566, + label = "C/H/NdDe_Rrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 567, + label = "C/H/NdDe_Csrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 568, + label = "C/H_or_Val7/NdDe_Csrad/H_or_Val7/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 [H,Val7] u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 569, + label = "C/H/NdDe_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 570, + label = "C/H/NdDe_Csrad/H/Cd-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 F1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 571, + label = "C/H/NdDe_Csrad/H/Cd-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 Cl1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 572, + label = "C/H/NdDe_Csrad/H/Cd-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 573, + label = "C/H/NdDe_Cdrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 574, + label = "C/H/NdDe_COrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 CO u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 575, + label = "C/H/NdDe_Orad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 576, + label = "C/H/NdDe_Nrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 577, + label = "C/H/DeDe_Rrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O,S,N] u1 {1,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 578, + label = "C/H/DeDe_Csrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 579, + label = "C/H_or_Val7/DeDe_Csrad/H_or_Val7/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 [H,Val7] u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 580, + label = "C/H/DeDe_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 581, + label = "C/H/CdCd_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Cd u0 {1,S} +5 Cd u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 582, + label = "C/H/DeDe_Csrad/H/Cd-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 F1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 583, + label = "C/H/CdCd_Csrad/H/Cd-F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Cd u0 {1,S} +5 Cd u0 {1,S} +6 F1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 584, + label = "C/H/DeDe_Csrad/H/Cd-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 Cl1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 585, + label = "C/H/CdCd_Csrad/H/Cd-Cl", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Cd u0 {1,S} +5 Cd u0 {1,S} +6 Cl1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 586, + label = "C/H/DeDe_Csrad/H/Cd-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 587, + label = "C/H/CdCd_Csrad/H/Cd-Br", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Cd u0 {1,S} +5 Cd u0 {1,S} +6 Br1s u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 588, + label = "C/H/DeDe_Cdrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 589, + label = "C/H/DeDe_COrad", + group = """ 1 *2 C u0 {2,S} {3,S} {4,S} {5,S} 2 *3 CO u1 {1,S} @@ -2395,64 +7741,464 @@ ) entry( - index = 192, - label = "C/H/DeDe_Orad", - group = + index = 590, + label = "C/H/DeDe_Orad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 591, + label = "C/H/DeDe_Nrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 592, + label = "NH_s_Rrad", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 R!H!Val7 u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 593, + label = "N3H_s_Rrad", + group = +""" +1 *2 N3s u0 {2,S} {3,S} +2 *3 R!H!Val7 u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 594, + label = "N3s/H_or_Val7/2_s_Rrad", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 R!H!Val7 u1 {1,S} +3 *4 H u0 {1,S} +4 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 595, + label = "N3s/H2_s_Rrad", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 R!H!Val7 u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 596, + label = "N3s/H2_s_Crad", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 597, + label = "N3s/H2_s_Cssrad", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 598, + label = "N3s/H2_s_Cdsrad", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 599, + label = "N3s/H2_s_Orad", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 600, + label = "N3s/H2_s_Nrad", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 601, + label = "N3s/H2_s_Rrad-F", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 R!H!Val7 u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 602, + label = "N3s/H2_s_Crad-F", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 603, + label = "N3s/H2_s_Cssrad-F", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 604, + label = "N3s/H2_s_Cdsrad-F", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 605, + label = "N3s/H2_s_Orad-F", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 606, + label = "N3s/H2_s_Nrad-F", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 607, + label = "N3s/H2_s_Rrad-Cl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 R!H!Val7 u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 193, - label = "C/H/DeDe_Nrad", - group = + index = 608, + label = "N3s/H2_s_Crad-Cl", + group = """ -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 N u1 {1,S} +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 609, + label = "N3s/H2_s_Cssrad-Cl", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 610, + label = "N3s/H2_s_Cdsrad-Cl", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 611, + label = "N3s/H2_s_Orad-Cl", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 612, + label = "N3s/H2_s_Nrad-Cl", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 613, + label = "N3s/H2_s_Rrad-Br", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 R!H!Val7 u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 614, + label = "N3s/H2_s_Crad-Br", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 615, + label = "N3s/H2_s_Cssrad-Br", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 616, + label = "N3s/H2_s_Cdsrad-Br", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 Cd u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 617, + label = "N3s/H2_s_Orad-Br", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 618, + label = "N3s/H2_s_Nrad-Br", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 N u1 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 619, + label = "N3s/H/NonDe_s_Rrad", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 R!H!Val7 u1 {1,S} +3 *4 H u0 {1,S} +4 [Cs,N3s,O2s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 620, + label = "N3s/H/Deloc_s_Rrad", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 R!H!Val7 u1 {1,S} 3 *4 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 194, - label = "NH_s_Rrad", - group = + index = 621, + label = "N5H_s_Rrad", + group = """ -1 *2 N u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} +1 *2 [N5sc,N5dc] u0 {2,S} {3,S} +2 *3 R!H!Val7 u1 {1,S} +3 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 622, + label = "XH_d_Rrad", + group = +""" +1 *2 R!H!Val7 u0 {2,D} {3,S} +2 *3 R!H!Val7 u1 {1,D} 3 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 195, - label = "N3H_s_Rrad", - group = + index = 623, + label = "CH_d_Rrad", + group = """ -1 *2 N3s u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} +1 *2 C u0 {2,D} {3,S} +2 *3 R!H!Val7 u1 {1,D} 3 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 196, - label = "N3s/H2_s_Rrad", - group = + index = 624, + label = "Cds/H_or_Val7/2_d_Rrad", + group = """ -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 R!H u1 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 R!H!Val7 u1 {1,D} +3 *4 H u0 {1,S} +4 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 625, + label = "Cds/H2_d_Rrad", + group = +""" +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 R!H!Val7 u1 {1,D} 3 *4 H u0 {1,S} 4 H u0 {1,S} """, @@ -2460,12 +8206,25 @@ ) entry( - index = 197, - label = "N3s/H2_s_Crad", - group = + index = 626, + label = "Cds/H2_d_Crad", + group = """ -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 C u1 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} +3 *4 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 627, + label = "Cds/H2_d_N3rad", + group = +""" +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 N3d u1 {1,D} 3 *4 H u0 {1,S} 4 H u0 {1,S} """, @@ -2473,218 +8232,302 @@ ) entry( - index = 198, - label = "N3s/H2_s_Cssrad", - group = + index = 628, + label = "Cds/H2_d_N5rad", + group = """ -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 Cs u1 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 [N5dc,N5ddc,N5tc] u1 p0 c+1 {1,D} +3 *4 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 629, + label = "Cds/H2_d_N5dcrad", + group = +""" +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 N5dc u1 p0 c+1 {1,D} +3 *4 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 630, + label = "Cds/H2_d_N5dcrad/O", + group = +""" +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 N5dc u1 p0 c+1 {1,D} {5,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 O u0 p3 c-1 {2,S} +""", + kinetics = None, +) + +entry( + index = 631, + label = "Cds/H2_d_Rrad-F", + group = +""" +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 R!H!Val7 u1 {1,D} 3 *4 H u0 {1,S} -4 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 199, - label = "N3s/H2_s_Cdsrad", - group = + index = 632, + label = "Cds/H2_d_Crad-F", + group = +""" +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 633, + label = "Cds/H2_d_N3rad-F", + group = +""" +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 N3d u1 {1,D} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 634, + label = "Cds/H2_d_N5rad-F", + group = +""" +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 [N5dc,N5ddc,N5tc] u1 p0 c+1 {1,D} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 635, + label = "Cds/H2_d_N5dcrad-F", + group = """ -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 N5dc u1 p0 c+1 {1,D} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 200, - label = "N3s/H2_s_Orad", - group = + index = 636, + label = "Cds/H2_d_N5dcrad/O-F", + group = """ -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 N5dc u1 p0 c+1 {1,D} {5,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +5 O u0 p3 c-1 {2,S} """, kinetics = None, ) entry( - index = 201, - label = "N3s/H2_s_Nrad", - group = + index = 637, + label = "Cds/H2_d_Rrad-Cl", + group = """ -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 R!H!Val7 u1 {1,D} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 202, - label = "N3s/H/NonDe_s_Rrad", - group = + index = 638, + label = "Cds/H2_d_Crad-Cl", + group = """ -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,N3s,O2s] u0 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 203, - label = "N3s/H/Deloc_s_Rrad", - group = + index = 639, + label = "Cds/H2_d_N3rad-Cl", + group = """ -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 N3d u1 {1,D} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 204, - label = "N5H_s_Rrad", - group = + index = 640, + label = "Cds/H2_d_N5rad-Cl", + group = """ -1 *2 [N5sc,N5dc] u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 [N5dc,N5ddc,N5tc] u1 p0 c+1 {1,D} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 205, - label = "XH_d_Rrad", - group = + index = 641, + label = "Cds/H2_d_N5dcrad-Cl", + group = """ -1 *2 R!H u0 {2,D} {3,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 N5dc u1 p0 c+1 {1,D} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 206, - label = "CH_d_Rrad", - group = + index = 642, + label = "Cds/H2_d_N5dcrad/O-Cl", + group = """ -1 *2 C u0 {2,D} {3,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 N5dc u1 p0 c+1 {1,D} {5,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +5 O u0 p3 c-1 {2,S} """, kinetics = None, ) entry( - index = 207, - label = "Cds/H2_d_Rrad", - group = + index = 643, + label = "Cds/H2_d_Rrad-Br", + group = """ -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} -4 H u0 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 R!H!Val7 u1 {1,D} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 208, - label = "Cds/H2_d_Crad", - group = + index = 644, + label = "Cds/H2_d_Crad-Br", + group = """ -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 C u1 {1,D} -3 *4 H u0 {1,S} -4 H u0 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 209, - label = "Cds/H2_d_N3rad", - group = + index = 645, + label = "Cds/H2_d_N3rad-Br", + group = """ -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 N3d u1 {1,D} -3 *4 H u0 {1,S} -4 H u0 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 N3d u1 {1,D} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 210, - label = "Cds/H2_d_N5rad", - group = + index = 646, + label = "Cds/H2_d_N5rad-Br", + group = """ 1 *2 C u0 {2,D} {3,S} {4,S} 2 *3 [N5dc,N5ddc,N5tc] u1 p0 c+1 {1,D} 3 *4 H u0 {1,S} -4 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 211, - label = "Cds/H2_d_N5dcrad", - group = + index = 647, + label = "Cds/H2_d_N5dcrad-Br", + group = """ 1 *2 C u0 {2,D} {3,S} {4,S} 2 *3 N5dc u1 p0 c+1 {1,D} 3 *4 H u0 {1,S} -4 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 212, - label = "Cds/H2_d_N5dcrad/O", - group = + index = 648, + label = "Cds/H2_d_N5dcrad/O-Br", + group = """ 1 *2 C u0 {2,D} {3,S} {4,S} 2 *3 N5dc u1 p0 c+1 {1,D} {5,S} 3 *4 H u0 {1,S} -4 H u0 {1,S} +4 Br1s u0 {1,S} 5 O u0 p3 c-1 {2,S} """, kinetics = None, ) entry( - index = 213, - label = "Cds/H/R!H", - group = + index = 649, + label = "Cds/H/R!H!Val7", + group = """ 1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 R!H u1 {1,D} +2 *3 R!H!Val7 u1 {1,D} 3 *4 H u0 {1,S} -4 R!H u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 214, + index = 650, label = "Cds/H/NonDe_d_Rrad", - group = + group = """ 1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 R!H u1 {1,D} +2 *3 R!H!Val7 u1 {1,D} 3 *4 H u0 {1,S} 4 [Cs,N3s,O2s] u0 {1,S} """, @@ -2692,12 +8535,12 @@ ) entry( - index = 215, + index = 651, label = "Cds/H/Deloc_d_Rrad", - group = + group = """ 1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 R!H u1 {1,D} +2 *3 R!H!Val7 u1 {1,D} 3 *4 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -2705,33 +8548,33 @@ ) entry( - index = 216, + index = 652, label = "NH_d_Rrad", - group = + group = """ 1 *2 N u0 {2,D} {3,S} -2 *3 R!H u1 {1,D} +2 *3 R!H!Val7 u1 {1,D} 3 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 217, + index = 653, label = "N3d/H_d_Rrad", - group = + group = """ 1 *2 N3d u0 {2,D} {3,S} -2 *3 R!H u1 {1,D} +2 *3 R!H!Val7 u1 {1,D} 3 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 218, + index = 654, label = "N3d/H_d_Crad", - group = + group = """ 1 *2 N3d u0 {2,D} {3,S} 2 *3 C u1 {1,D} @@ -2741,9 +8584,9 @@ ) entry( - index = 219, + index = 655, label = "N3d/H_d_Nrad", - group = + group = """ 1 *2 N3d u0 {2,D} {3,S} 2 *3 N u1 {1,D} @@ -2753,31 +8596,31 @@ ) entry( - index = 220, + index = 656, label = "N5dc/H_d_Rrad", - group = + group = """ 1 *2 N5dc u0 {2,D} {3,S} -2 *3 R!H u1 {1,D} +2 *3 R!H!Val7 u1 {1,D} 3 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 221, + index = 657, label = "XH_b_Rrad", group = """ -1 *2 R!H u0 {2,B} {3,S} -2 *3 R!H u1 {1,B} +1 *2 R!H!Val7 u0 {2,B} {3,S} +2 *3 R!H!Val7 u1 {1,B} 3 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 222, + index = 658, label = "CH_b_Crad", group = """ @@ -2789,72 +8632,85 @@ ) entry( - index = 221, + index = 659, label = "XH_Rbirad", - group = + group = """ -1 *2 R!H u0 {2,[S,D]} {3,S} -2 *3 R!H u2 {1,[S,D]} +1 *2 R!H!Val7 u0 {2,[S,D]} {3,S} +2 *3 R!H!Val7 u2 {1,[S,D]} 3 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 222, + index = 660, label = "XH_s_Rbirad", - group = + group = """ -1 *2 R!H u0 {2,S} {3,S} -2 *3 R!H u2 {1,S} +1 *2 R!H!Val7 u0 {2,S} {3,S} +2 *3 R!H!Val7 u2 {1,S} 3 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 223, + index = 661, label = "CH_s_Rbirad", - group = + group = """ 1 *2 C u0 {2,S} {3,S} -2 *3 R!H u2 {1,S} +2 *3 R!H!Val7 u2 {1,S} 3 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 224, + index = 662, label = "NH_s_Rbirad", - group = + group = """ 1 *2 N u0 {2,S} {3,S} -2 *3 R!H u2 {1,S} +2 *3 R!H!Val7 u2 {1,S} 3 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 225, + index = 663, label = "N3H_s_Rbirad", - group = + group = """ 1 *2 N3s u0 {2,S} {3,S} -2 *3 R!H u2 {1,S} +2 *3 R!H!Val7 u2 {1,S} 3 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 226, + index = 664, + label = "N3s/H_or_Val7/2_s_Rbirad", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 R!H!Val7 u2 {1,S} +3 *4 H u0 {1,S} +4 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 665, label = "N3s/H2_s_Rbirad", - group = + group = """ 1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 R!H u2 {1,S} +2 *3 R!H!Val7 u2 {1,S} 3 *4 H u0 {1,S} 4 H u0 {1,S} """, @@ -2862,9 +8718,9 @@ ) entry( - index = 227, + index = 666, label = "N3s/H2_s_Cbirad", - group = + group = """ 1 *2 N3s u0 {2,S} {3,S} {4,S} 2 *3 C u2 {1,S} @@ -2875,9 +8731,9 @@ ) entry( - index = 228, + index = 667, label = "N3s/H2_s_Nbirad", - group = + group = """ 1 *2 N3s u0 {2,S} {3,S} {4,S} 2 *3 N u2 {1,S} @@ -2888,9 +8744,126 @@ ) entry( - index = 229, + index = 668, + label = "N3s/H2_s_Rbirad-F", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 R!H!Val7 u2 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 669, + label = "N3s/H2_s_Cbirad-F", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 C u2 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 670, + label = "N3s/H2_s_Nbirad-F", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 N u2 {1,S} +3 *4 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 671, + label = "N3s/H2_s_Rbirad-Cl", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 R!H!Val7 u2 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 672, + label = "N3s/H2_s_Cbirad-Cl", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 C u2 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 673, + label = "N3s/H2_s_Nbirad-Cl", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 N u2 {1,S} +3 *4 H u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 674, + label = "N3s/H2_s_Rbirad-Br", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 R!H!Val7 u2 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 675, + label = "N3s/H2_s_Cbirad-Br", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 C u2 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 676, + label = "N3s/H2_s_Nbirad-Br", + group = +""" +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 N u2 {1,S} +3 *4 H u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 677, label = "N3s/H/NonDe_s_Rbirad", - group = + group = """ 1 *2 N3s u0 {2,S} {3,S} {4,S} 2 *3 N u2 {1,S} @@ -2901,9 +8874,9 @@ ) entry( - index = 230, + index = 678, label = "N3s/H/Deloc_s_Rbirad", - group = + group = """ 1 *2 N3s u0 {2,S} {3,S} {4,S} 2 *3 N u2 {1,S} @@ -2914,9 +8887,9 @@ ) entry( - index = 231, + index = 679, label = "N5H_s_Rbirad", - group = + group = """ 1 *2 [N5sc,N5dc] u0 {2,S} {3,S} {4,S} 2 *3 N u2 {1,S} @@ -2927,12 +8900,12 @@ ) entry( - index = 232, + index = 680, label = "XH_d_Rbirad", - group = + group = """ -1 *2 R!H u0 {2,D} {3,S} -2 *3 R!H u2 {1,D} +1 *2 R!H!Val7 u0 {2,D} {3,S} +2 *3 R!H!Val7 u2 {1,D} 3 *4 H u0 {1,S} """, kinetics = None, @@ -2941,14 +8914,20 @@ tree( """ L1: Y_rad_birad_trirad_quadrad - L2: Y_1centerquadrad - L3: C_quintet - L3: C_triplet + L2: C_triplet L2: Y_1centertrirad L3: N_atom_quartet L3: N_atom_doublet - L3: CH_quartet - L3: CH_doublet + L3: C/H_or_Val7/quartet + L4: CH_quartet + L4: CH_quartet-F + L4: CH_quartet-Cl + L4: CH_quartet-Br + L3: C/H_or_Val7/doublet + L4: CH_doublet + L4: CH_doublet-F + L4: CH_doublet-Cl + L4: CH_doublet-Br L2: Y_2centerbirad L3: O2b L3: C2b @@ -2958,28 +8937,58 @@ L3: O_atom_triplet L3: CS_birad_triplet L3: S_atom_triplet - L3: CH2_triplet - L3: NH_triplet + L3: C/H_or_Val7/2_triplet + L4: CH2_triplet + L4: CH2_triplet-HF + L4: CH2_triplet-HCl + L4: CH2_triplet-HBr + L4: CH2_triplet-FF + L4: CH2_triplet-FCl + L4: CH2_triplet-FBr + L4: CH2_triplet-ClCl + L4: CH2_triplet-ClBr + L4: CH2_triplet-BrBr + L3: N/H_or_Val7/triplet + L4: NH_triplet + L4: NH_triplet-F + L4: NH_triplet-Cl + L4: NH_triplet-Br L2: Y_rad L3: H_rad + L3: Val7_rad + L4: F_rad + L4: Cl_rad + L4: Br_rad L3: Ct_rad L4: Ct_rad/Ct L4: Ct_rad/Nt L3: O_rad - L4: O_pri_rad + L4: O_pri_rad-H_or_Val7-1 + L5: O_pri_rad + L5: O_pri_rad-F + L5: O_pri_rad-Cl + L5: O_pri_rad-Br L4: O_sec_rad L5: O_rad/NonDeC L5: O_rad/NonDeO L5: O_rad/NonDeN L5: O_rad/OneDe L3: S_rad - L4: S_pri_rad + L4: S_pri_rad-H_or_Val7-1 + L5: S_pri_rad + L5: S_pri_rad-F + L5: S_pri_rad-Cl + L5: S_pri_rad-Br L4: S_sec_rad L5: S_rad/NonDeC L5: S_rad/NonDeS L5: S_rad/OneDe L3: Cd_rad - L4: Cd_pri_rad + L4: Cd_pri_rad-H_or_Val7-1 + L5: Cd_pri_rad + L5: Cd_pri_rad-F + L5: Cd_pri_rad-Cl + L5: Cd_pri_rad-Br L4: Cd_sec_rad L5: Cd_rad/NonDeC L5: Cd_rad/NonDeN @@ -2988,42 +8997,207 @@ L5: Cd_rad/OneDe L3: Cb_rad L3: CO_rad - L4: CO_pri_rad + L4: CO_pri_rad-H_or_Val7-1 + L5: CO_pri_rad + L5: CO_pri_rad-F + L5: CO_pri_rad-Cl + L5: CO_pri_rad-Br L4: CO_sec_rad L5: CO_rad/NonDe L5: CO_rad/OneDe L3: CS_rad - L4: CS_pri_rad + L4: CS_pri_rad-H_or_Val7-1 + L5: CS_pri_rad + L5: CS_pri_rad-F + L5: CS_pri_rad-Cl + L5: CS_pri_rad-Br L4: CS_sec_rad L5: CS_rad/NonDe L5: CS_rad/OneDe L3: Cs_rad - L4: C_methyl - L4: C_pri_rad - L5: C_rad/H2/Cs - L5: C_rad/H2/Cd - L5: C_rad/H2/Ct - L5: C_rad/H2/Cb - L5: C_rad/H2/CO - L5: C_rad/H2/O - L5: C_rad/H2/CS - L5: C_rad/H2/S - L5: C_rad/H2/N - L4: C_sec_rad - L5: C_rad/H/NonDeC - L5: C_rad/H/NonDeO - L6: C_rad/H/CsO - L6: C_rad/H/O2 - L5: C_rad/H/NonDeS - L6: C_rad/H/CsS - L6: C_rad/H/S2 - L5: C_rad/H/NonDeN - L5: C_rad/H/OneDe - L6: C_rad/H/OneDeC - L6: C_rad/H/OneDeO - L6: C_rad/H/OneDeS - L6: C_rad/H/OneDeN - L5: C_rad/H/TwoDe + L4: C_methyl-H_or_Val7-3 + L5: C_methyl + L5: C_methyl-HHF + L5: C_methyl-HHCl + L5: C_methyl-HHBr + L5: C_methyl-HFF + L5: C_methyl-HFCl + L5: C_methyl-HFBr + L5: C_methyl-HClCl + L5: C_methyl-HClBr + L5: C_methyl-HBrBr + L5: C_methyl-FFF + L5: C_methyl-FFCl + L5: C_methyl-FFBr + L5: C_methyl-FClCl + L5: C_methyl-FClBr + L5: C_methyl-FBrBr + L5: C_methyl-ClClCl + L5: C_methyl-ClClBr + L5: C_methyl-ClBrBr + L5: C_methyl-BrBrBr + L4: C_pri_rad-H_or_Val7-2 + L5: C_pri_rad + L6: C_rad/H2/Cs + L6: C_rad/H2/Cd + L6: C_rad/H2/Ct + L6: C_rad/H2/Cb + L6: C_rad/H2/CO + L6: C_rad/H2/O + L6: C_rad/H2/CS + L6: C_rad/H2/S + L6: C_rad/H2/N + L5: C_pri_rad-HF + L6: C_rad/H2/Cs-HF + L6: C_rad/H2/Cd-HF + L6: C_rad/H2/Ct-HF + L6: C_rad/H2/Cb-HF + L6: C_rad/H2/CO-HF + L6: C_rad/H2/O-HF + L6: C_rad/H2/CS-HF + L6: C_rad/H2/S-HF + L6: C_rad/H2/N-HF + L5: C_pri_rad-HCl + L6: C_rad/H2/Cs-HCl + L6: C_rad/H2/Cd-HCl + L6: C_rad/H2/Ct-HCl + L6: C_rad/H2/Cb-HCl + L6: C_rad/H2/CO-HCl + L6: C_rad/H2/O-HCl + L6: C_rad/H2/CS-HCl + L6: C_rad/H2/S-HCl + L6: C_rad/H2/N-HCl + L5: C_pri_rad-HBr + L6: C_rad/H2/Cs-HBr + L6: C_rad/H2/Cd-HBr + L6: C_rad/H2/Ct-HBr + L6: C_rad/H2/Cb-HBr + L6: C_rad/H2/CO-HBr + L6: C_rad/H2/O-HBr + L6: C_rad/H2/CS-HBr + L6: C_rad/H2/S-HBr + L6: C_rad/H2/N-HBr + L5: C_pri_rad-FF + L6: C_rad/H2/Cs-FF + L6: C_rad/H2/Cd-FF + L6: C_rad/H2/Ct-FF + L6: C_rad/H2/Cb-FF + L6: C_rad/H2/CO-FF + L6: C_rad/H2/O-FF + L6: C_rad/H2/CS-FF + L6: C_rad/H2/S-FF + L6: C_rad/H2/N-FF + L5: C_pri_rad-FCl + L6: C_rad/H2/Cs-FCl + L6: C_rad/H2/Cd-FCl + L6: C_rad/H2/Ct-FCl + L6: C_rad/H2/Cb-FCl + L6: C_rad/H2/CO-FCl + L6: C_rad/H2/O-FCl + L6: C_rad/H2/CS-FCl + L6: C_rad/H2/S-FCl + L6: C_rad/H2/N-FCl + L5: C_pri_rad-FBr + L6: C_rad/H2/Cs-FBr + L6: C_rad/H2/Cd-FBr + L6: C_rad/H2/Ct-FBr + L6: C_rad/H2/Cb-FBr + L6: C_rad/H2/CO-FBr + L6: C_rad/H2/O-FBr + L6: C_rad/H2/CS-FBr + L6: C_rad/H2/S-FBr + L6: C_rad/H2/N-FBr + L5: C_pri_rad-ClCl + L6: C_rad/H2/Cs-ClCl + L6: C_rad/H2/Cd-ClCl + L6: C_rad/H2/Ct-ClCl + L6: C_rad/H2/Cb-ClCl + L6: C_rad/H2/CO-ClCl + L6: C_rad/H2/O-ClCl + L6: C_rad/H2/CS-ClCl + L6: C_rad/H2/S-ClCl + L6: C_rad/H2/N-ClCl + L5: C_pri_rad-ClBr + L6: C_rad/H2/Cs-ClBr + L6: C_rad/H2/Cd-ClBr + L6: C_rad/H2/Ct-ClBr + L6: C_rad/H2/Cb-ClBr + L6: C_rad/H2/CO-ClBr + L6: C_rad/H2/O-ClBr + L6: C_rad/H2/CS-ClBr + L6: C_rad/H2/S-ClBr + L6: C_rad/H2/N-ClBr + L5: C_pri_rad-BrBr + L6: C_rad/H2/Cs-BrBr + L6: C_rad/H2/Cd-BrBr + L6: C_rad/H2/Ct-BrBr + L6: C_rad/H2/Cb-BrBr + L6: C_rad/H2/CO-BrBr + L6: C_rad/H2/O-BrBr + L6: C_rad/H2/CS-BrBr + L6: C_rad/H2/S-BrBr + L6: C_rad/H2/N-BrBr + L4: C_sec_rad-H_or_Val7-1 + L5: C_sec_rad + L6: C_rad/H/NonDeC + L6: C_rad/H/NonDeO + L7: C_rad/H/CsO + L7: C_rad/H/O2 + L6: C_rad/H/NonDeS + L7: C_rad/H/CsS + L7: C_rad/H/S2 + L6: C_rad/H/NonDeN + L6: C_rad/H/OneDe + L7: C_rad/H/OneDeC + L7: C_rad/H/OneDeO + L7: C_rad/H/OneDeS + L7: C_rad/H/OneDeN + L6: C_rad/H/TwoDe + L5: C_sec_rad-F + L6: C_rad/H/NonDeC-F + L6: C_rad/H/NonDeO-F + L7: C_rad/H/CsO-F + L7: C_rad/H/O2-F + L6: C_rad/H/NonDeS-F + L7: C_rad/H/CsS-F + L7: C_rad/H/S2-F + L6: C_rad/H/NonDeN-F + L6: C_rad/H/OneDe-F + L7: C_rad/H/OneDeC-F + L7: C_rad/H/OneDeO-F + L7: C_rad/H/OneDeS-F + L7: C_rad/H/OneDeN-F + L6: C_rad/H/TwoDe-F + L5: C_sec_rad-Cl + L6: C_rad/H/NonDeC-Cl + L6: C_rad/H/NonDeO-Cl + L7: C_rad/H/CsO-Cl + L7: C_rad/H/O2-Cl + L6: C_rad/H/NonDeS-Cl + L7: C_rad/H/CsS-Cl + L7: C_rad/H/S2-Cl + L6: C_rad/H/NonDeN-Cl + L6: C_rad/H/OneDe-Cl + L7: C_rad/H/OneDeC-Cl + L7: C_rad/H/OneDeO-Cl + L7: C_rad/H/OneDeS-Cl + L7: C_rad/H/OneDeN-Cl + L6: C_rad/H/TwoDe-Cl + L5: C_sec_rad-Br + L6: C_rad/H/NonDeC-Br + L6: C_rad/H/NonDeO-Br + L7: C_rad/H/CsO-Br + L7: C_rad/H/O2-Br + L6: C_rad/H/NonDeS-Br + L7: C_rad/H/CsS-Br + L7: C_rad/H/S2-Br + L6: C_rad/H/NonDeN-Br + L6: C_rad/H/OneDe-Br + L7: C_rad/H/OneDeC-Br + L7: C_rad/H/OneDeO-Br + L7: C_rad/H/OneDeS-Br + L7: C_rad/H/OneDeN-Br + L6: C_rad/H/TwoDe-Br L4: C_ter_rad L5: C_rad/NonDeC L6: C_rad/Cs3 @@ -3037,14 +9211,46 @@ L5: C_rad/ThreeDe L3: N3_rad L4: N3s_rad - L5: NH2_rad - L5: N3s_rad_pri - L6: N3s_rad/H/NonDe - L7: N3s_rad/H/NonDeC - L7: N3s_rad/H/NonDeO - L7: N3s_rad/H/NonDeS - L7: N3s_rad/H/NonDeN - L6: N3s_rad/H/OneDe + L5: N/H_or_Val7/2_rad + L6: NH2_rad + L6: NH2_rad-HF + L6: NH2_rad-HCl + L6: NH2_rad-HBr + L6: NH2_rad-FF + L6: NH2_rad-FCl + L6: NH2_rad-FBr + L6: NH2_rad-ClCl + L6: NH2_rad-ClBr + L6: NH2_rad-BrBr + L5: N3s_rad_pri-H_or_Val7-1 + L6: N3s_rad_pri + L7: N3s_rad/H/NonDe + L8: N3s_rad/H/NonDeC + L8: N3s_rad/H/NonDeO + L8: N3s_rad/H/NonDeS + L8: N3s_rad/H/NonDeN + L7: N3s_rad/H/OneDe + L6: N3s_rad_pri-F + L7: N3s_rad/H/NonDe-F + L8: N3s_rad/H/NonDeC-F + L8: N3s_rad/H/NonDeO-F + L8: N3s_rad/H/NonDeS-F + L8: N3s_rad/H/NonDeN-F + L7: N3s_rad/H/OneDe-F + L6: N3s_rad_pri-Cl + L7: N3s_rad/H/NonDe-Cl + L8: N3s_rad/H/NonDeC-Cl + L8: N3s_rad/H/NonDeO-Cl + L8: N3s_rad/H/NonDeS-Cl + L8: N3s_rad/H/NonDeN-Cl + L7: N3s_rad/H/OneDe-Cl + L6: N3s_rad_pri-Br + L7: N3s_rad/H/NonDe-Br + L8: N3s_rad/H/NonDeC-Br + L8: N3s_rad/H/NonDeO-Br + L8: N3s_rad/H/NonDeS-Br + L8: N3s_rad/H/NonDeN-Br + L7: N3s_rad/H/OneDe-Br L5: N3s_rad_sec L6: N3s_rad/NonDe2 L6: N3s_rad/OneDe @@ -3085,75 +9291,278 @@ L5: S_Csrad L5: S_Cdrad L5: S_Srad - L4: Cmethyl_Rrad - L5: Cmethyl_Csrad - L6: Cmethyl_Csrad/H/Cd - L5: Cmethyl_Cdrad - L5: Cmethyl_COrad - L5: Cmethyl_Orad - L5: Cmethyl_Srad - L5: Cmethyl_Nrad - L4: Cpri_Rrad - L5: C/H2/Nd_Rrad - L6: C/H2/Nd_Csrad - L7: C/H2/Nd_Csrad/H/Cd - L6: C/H2/Nd_Cdrad - L6: C/H2/Nd_COrad - L6: C/H2/Nd_CSrad - L6: C/H2/Nd_Orad - L6: C/H2/Nd_Nrad - L6: C/H2/Nd_Srad - L5: C/H2/De_Rrad - L6: C/H2/De_Csrad - L7: C/H2/De_Csrad/H/Cd - L7: C/H2/Cd_Csrad - L6: C/H2/De_Cdrad - L6: C/H2/De_COrad - L6: C/H2/De_Orad - L6: C/H2/De_Nrad + L4: Cmethyl_Rrad-H_or_Val7-2 + L5: Cmethyl_Rrad + L6: Cmethyl_Csrad + L7: Cmethyl_Csrad/H/Cd + L7: Cmethyl_Csrad/H/Cd-HHF + L7: Cmethyl_Csrad/H/Cd-HHCl + L7: Cmethyl_Csrad/H/Cd-HHBr + L6: Cmethyl_Cdrad + L6: Cmethyl_COrad + L6: Cmethyl_Orad + L6: Cmethyl_Srad + L6: Cmethyl_Nrad + L5: Cmethyl_Rrad-HF + L6: Cmethyl_Csrad-HF + L7: Cmethyl_Csrad/H/Cd-HFF + L7: Cmethyl_Csrad/H/Cd-HFCl + L7: Cmethyl_Csrad/H/Cd-HFBr + L6: Cmethyl_Cdrad-HF + L6: Cmethyl_COrad-HF + L6: Cmethyl_Orad-HF + L6: Cmethyl_Srad-HF + L6: Cmethyl_Nrad-HF + L5: Cmethyl_Rrad-HCl + L6: Cmethyl_Csrad-HCl + L7: Cmethyl_Csrad/H/Cd-HClCl + L7: Cmethyl_Csrad/H/Cd-HClBr + L6: Cmethyl_Cdrad-HCl + L6: Cmethyl_COrad-HCl + L6: Cmethyl_Orad-HCl + L6: Cmethyl_Srad-HCl + L6: Cmethyl_Nrad-HCl + L5: Cmethyl_Rrad-HBr + L6: Cmethyl_Csrad-HBr + L7: Cmethyl_Csrad/H/Cd-HBrBr + L6: Cmethyl_Cdrad-HBr + L6: Cmethyl_COrad-HBr + L6: Cmethyl_Orad-HBr + L6: Cmethyl_Srad-HBr + L6: Cmethyl_Nrad-HBr + L5: Cmethyl_Rrad-FF + L6: Cmethyl_Csrad-FF + L7: Cmethyl_Csrad/H/Cd-FFF + L7: Cmethyl_Csrad/H/Cd-FFCl + L7: Cmethyl_Csrad/H/Cd-FFBr + L6: Cmethyl_Cdrad-FF + L6: Cmethyl_COrad-FF + L6: Cmethyl_Orad-FF + L6: Cmethyl_Srad-FF + L6: Cmethyl_Nrad-FF + L5: Cmethyl_Rrad-FCl + L6: Cmethyl_Csrad-FCl + L7: Cmethyl_Csrad/H/Cd-FClCl + L7: Cmethyl_Csrad/H/Cd-FClBr + L6: Cmethyl_Cdrad-FCl + L6: Cmethyl_COrad-FCl + L6: Cmethyl_Orad-FCl + L6: Cmethyl_Srad-FCl + L6: Cmethyl_Nrad-FCl + L5: Cmethyl_Rrad-FBr + L6: Cmethyl_Csrad-FBr + L7: Cmethyl_Csrad/H/Cd-FBrBr + L6: Cmethyl_Cdrad-FBr + L6: Cmethyl_COrad-FBr + L6: Cmethyl_Orad-FBr + L6: Cmethyl_Srad-FBr + L6: Cmethyl_Nrad-FBr + L5: Cmethyl_Rrad-ClCl + L6: Cmethyl_Csrad-ClCl + L7: Cmethyl_Csrad/H/Cd-ClClCl + L7: Cmethyl_Csrad/H/Cd-ClClBr + L6: Cmethyl_Cdrad-ClCl + L6: Cmethyl_COrad-ClCl + L6: Cmethyl_Orad-ClCl + L6: Cmethyl_Srad-ClCl + L6: Cmethyl_Nrad-ClCl + L5: Cmethyl_Rrad-ClBr + L6: Cmethyl_Csrad-ClBr + L7: Cmethyl_Csrad/H/Cd-ClBrBr + L6: Cmethyl_Cdrad-ClBr + L6: Cmethyl_COrad-ClBr + L6: Cmethyl_Orad-ClBr + L6: Cmethyl_Srad-ClBr + L6: Cmethyl_Nrad-ClBr + L5: Cmethyl_Rrad-BrBr + L6: Cmethyl_Csrad-BrBr + L7: Cmethyl_Csrad/H/Cd-BrBrBr + L6: Cmethyl_Cdrad-BrBr + L6: Cmethyl_COrad-BrBr + L6: Cmethyl_Orad-BrBr + L6: Cmethyl_Srad-BrBr + L6: Cmethyl_Nrad-BrBr + L4: Cpri_Rrad-H_or_Val7-1 + L5: Cpri_Rrad + L6: C/H2/Nd_Rrad + L7: C/H2/Nd_Csrad + L8: C/H2/Nd_Csrad/H/Cd + L8: C/H2/Nd_Csrad/H/Cd-HF + L8: C/H2/Nd_Csrad/H/Cd-HCl + L8: C/H2/Nd_Csrad/H/Cd-HBr + L7: C/H2/Nd_Cdrad + L7: C/H2/Nd_COrad + L7: C/H2/Nd_CSrad + L7: C/H2/Nd_Orad + L7: C/H2/Nd_Nrad + L7: C/H2/Nd_Srad + L6: C/H2/De_Rrad + L7: C/H2/De_Csrad + L8: C/H2/De_Csrad/H/Cd + L8: C/H2/De_Csrad/H/Cd-HF + L8: C/H2/De_Csrad/H/Cd-HCl + L8: C/H2/De_Csrad/H/Cd-HBr + L8: C/H2/Cd_Csrad + L7: C/H2/De_Cdrad + L7: C/H2/De_COrad + L7: C/H2/De_Orad + L7: C/H2/De_Nrad + L5: Cpri_Rrad-F + L6: C/H2/Nd_Rrad-F + L7: C/H2/Nd_Csrad-F + L8: C/H2/Nd_Csrad/H/Cd-FF + L8: C/H2/Nd_Csrad/H/Cd-FCl + L8: C/H2/Nd_Csrad/H/Cd-FBr + L7: C/H2/Nd_Cdrad-F + L7: C/H2/Nd_COrad-F + L7: C/H2/Nd_CSrad-F + L7: C/H2/Nd_Orad-F + L7: C/H2/Nd_Nrad-F + L7: C/H2/Nd_Srad-F + L6: C/H2/De_Rrad-F + L7: C/H2/De_Csrad-F + L8: C/H2/De_Csrad/H/Cd-FF + L8: C/H2/De_Csrad/H/Cd-FCl + L8: C/H2/De_Csrad/H/Cd-FBr + L8: C/H2/Cd_Csrad-F + L7: C/H2/De_Cdrad-F + L7: C/H2/De_COrad-F + L7: C/H2/De_Orad-F + L7: C/H2/De_Nrad-F + L5: Cpri_Rrad-Cl + L6: C/H2/Nd_Rrad-Cl + L7: C/H2/Nd_Csrad-Cl + L8: C/H2/Nd_Csrad/H/Cd-ClCl + L8: C/H2/Nd_Csrad/H/Cd-ClBr + L7: C/H2/Nd_Cdrad-Cl + L7: C/H2/Nd_COrad-Cl + L7: C/H2/Nd_CSrad-Cl + L7: C/H2/Nd_Orad-Cl + L7: C/H2/Nd_Nrad-Cl + L7: C/H2/Nd_Srad-Cl + L6: C/H2/De_Rrad-Cl + L7: C/H2/De_Csrad-Cl + L8: C/H2/De_Csrad/H/Cd-ClCl + L8: C/H2/De_Csrad/H/Cd-ClBr + L8: C/H2/Cd_Csrad-Cl + L7: C/H2/De_Cdrad-Cl + L7: C/H2/De_COrad-Cl + L7: C/H2/De_Orad-Cl + L7: C/H2/De_Nrad-Cl + L5: Cpri_Rrad-Br + L6: C/H2/Nd_Rrad-Br + L7: C/H2/Nd_Csrad-Br + L8: C/H2/Nd_Csrad/H/Cd-BrBr + L7: C/H2/Nd_Cdrad-Br + L7: C/H2/Nd_COrad-Br + L7: C/H2/Nd_CSrad-Br + L7: C/H2/Nd_Orad-Br + L7: C/H2/Nd_Nrad-Br + L7: C/H2/Nd_Srad-Br + L6: C/H2/De_Rrad-Br + L7: C/H2/De_Csrad-Br + L8: C/H2/De_Csrad/H/Cd-BrBr + L8: C/H2/Cd_Csrad-Br + L7: C/H2/De_Cdrad-Br + L7: C/H2/De_COrad-Br + L7: C/H2/De_Orad-Br + L7: C/H2/De_Nrad-Br L4: Csec_Rrad L5: C/H/NdNd_Rrad L6: C/H/NdNd_Csrad - L7: C/H/NdMd_Csrad/H/Cd + L7: C/H_or_Val7/NdMd_Csrad/H_or_Val7/Cd + L8: C/H/NdMd_Csrad/H/Cd + L8: C/H/NdMd_Csrad/H/Cd-F + L8: C/H/NdMd_Csrad/H/Cd-Cl + L8: C/H/NdMd_Csrad/H/Cd-Br L6: C/H/NdNd_Cdrad L6: C/H/NdNd_COrad L6: C/H/NdNd_Orad L6: C/H/NdNd_Nrad L5: C/H/NdDe_Rrad L6: C/H/NdDe_Csrad - L7: C/H/NdDe_Csrad/H/Cd + L7: C/H_or_Val7/NdDe_Csrad/H_or_Val7/Cd + L8: C/H/NdDe_Csrad/H/Cd + L8: C/H/NdDe_Csrad/H/Cd-F + L8: C/H/NdDe_Csrad/H/Cd-Cl + L8: C/H/NdDe_Csrad/H/Cd-Br L6: C/H/NdDe_Cdrad L6: C/H/NdDe_COrad L6: C/H/NdDe_Orad L6: C/H/NdDe_Nrad L5: C/H/DeDe_Rrad L6: C/H/DeDe_Csrad - L7: C/H/DeDe_Csrad/H/Cd - L8: C/H/CdCd_Csrad/H/Cd + L7: C/H_or_Val7/DeDe_Csrad/H_or_Val7/Cd + L8: C/H/DeDe_Csrad/H/Cd + L9: C/H/CdCd_Csrad/H/Cd + L8: C/H/DeDe_Csrad/H/Cd-F + L9: C/H/CdCd_Csrad/H/Cd-F + L8: C/H/DeDe_Csrad/H/Cd-Cl + L9: C/H/CdCd_Csrad/H/Cd-Cl + L8: C/H/DeDe_Csrad/H/Cd-Br + L9: C/H/CdCd_Csrad/H/Cd-Br L6: C/H/DeDe_Cdrad L6: C/H/DeDe_COrad L6: C/H/DeDe_Orad L6: C/H/DeDe_Nrad L4: NH_s_Rrad L5: N3H_s_Rrad - L6: N3s/H2_s_Rrad - L7: N3s/H2_s_Crad - L8: N3s/H2_s_Cssrad - L8: N3s/H2_s_Cdsrad - L7: N3s/H2_s_Orad - L7: N3s/H2_s_Nrad + L6: N3s/H_or_Val7/2_s_Rrad + L7: N3s/H2_s_Rrad + L8: N3s/H2_s_Crad + L9: N3s/H2_s_Cssrad + L9: N3s/H2_s_Cdsrad + L8: N3s/H2_s_Orad + L8: N3s/H2_s_Nrad + L7: N3s/H2_s_Rrad-F + L8: N3s/H2_s_Crad-F + L9: N3s/H2_s_Cssrad-F + L9: N3s/H2_s_Cdsrad-F + L8: N3s/H2_s_Orad-F + L8: N3s/H2_s_Nrad-F + L7: N3s/H2_s_Rrad-Cl + L8: N3s/H2_s_Crad-Cl + L9: N3s/H2_s_Cssrad-Cl + L9: N3s/H2_s_Cdsrad-Cl + L8: N3s/H2_s_Orad-Cl + L8: N3s/H2_s_Nrad-Cl + L7: N3s/H2_s_Rrad-Br + L8: N3s/H2_s_Crad-Br + L9: N3s/H2_s_Cssrad-Br + L9: N3s/H2_s_Cdsrad-Br + L8: N3s/H2_s_Orad-Br + L8: N3s/H2_s_Nrad-Br L6: N3s/H/NonDe_s_Rrad L6: N3s/H/Deloc_s_Rrad L5: N5H_s_Rrad L3: XH_d_Rrad L4: CH_d_Rrad - L5: Cds/H2_d_Rrad - L6: Cds/H2_d_Crad - L6: Cds/H2_d_N3rad - L6: Cds/H2_d_N5rad - L7: Cds/H2_d_N5dcrad - L8: Cds/H2_d_N5dcrad/O - L5: Cds/H/R!H + L5: Cds/H_or_Val7/2_d_Rrad + L6: Cds/H2_d_Rrad + L7: Cds/H2_d_Crad + L7: Cds/H2_d_N3rad + L7: Cds/H2_d_N5rad + L8: Cds/H2_d_N5dcrad + L9: Cds/H2_d_N5dcrad/O + L6: Cds/H2_d_Rrad-F + L7: Cds/H2_d_Crad-F + L7: Cds/H2_d_N3rad-F + L7: Cds/H2_d_N5rad-F + L8: Cds/H2_d_N5dcrad-F + L9: Cds/H2_d_N5dcrad/O-F + L6: Cds/H2_d_Rrad-Cl + L7: Cds/H2_d_Crad-Cl + L7: Cds/H2_d_N3rad-Cl + L7: Cds/H2_d_N5rad-Cl + L8: Cds/H2_d_N5dcrad-Cl + L9: Cds/H2_d_N5dcrad/O-Cl + L6: Cds/H2_d_Rrad-Br + L7: Cds/H2_d_Crad-Br + L7: Cds/H2_d_N3rad-Br + L7: Cds/H2_d_N5rad-Br + L8: Cds/H2_d_N5dcrad-Br + L9: Cds/H2_d_N5dcrad/O-Br + L5: Cds/H/R!H!Val7 L6: Cds/H/NonDe_d_Rrad L6: Cds/H/Deloc_d_Rrad L4: NH_d_Rrad @@ -3168,9 +9577,19 @@ L4: CH_s_Rbirad L4: NH_s_Rbirad L5: N3H_s_Rbirad - L6: N3s/H2_s_Rbirad - L7: N3s/H2_s_Cbirad - L7: N3s/H2_s_Nbirad + L6: N3s/H_or_Val7/2_s_Rbirad + L7: N3s/H2_s_Rbirad + L8: N3s/H2_s_Cbirad + L8: N3s/H2_s_Nbirad + L7: N3s/H2_s_Rbirad-F + L8: N3s/H2_s_Cbirad-F + L8: N3s/H2_s_Nbirad-F + L7: N3s/H2_s_Rbirad-Cl + L8: N3s/H2_s_Cbirad-Cl + L8: N3s/H2_s_Nbirad-Cl + L7: N3s/H2_s_Rbirad-Br + L8: N3s/H2_s_Cbirad-Br + L8: N3s/H2_s_Nbirad-Br L6: N3s/H/NonDe_s_Rbirad L6: N3s/H/Deloc_s_Rbirad L5: N5H_s_Rbirad @@ -3178,92 +9597,104 @@ """ ) +forbidden( + label = "C_quintet", + group = +""" +1 C u4 p0 c0 +""", + shortDesc = """""", + longDesc = +""" + +""", +) + forbidden( label = "O2d", - group = + group = """ 1 *2 O u0 {2,D} 2 *3 O u0 {1,D} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( label = "OS_XH_birad_singlet", - group = + group = """ 1 *3 [O,S] u0 p3 {2,[S,D,T]} -2 *2 R!H ux {1,[S,D,T]} {3,S} +2 *2 R!H!Val7 ux {1,[S,D,T]} {3,S} 3 *4 H u0 {2,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( label = "O_Srad", - group = + group = """ 1 *2 [O,S] u0 p2 {2,S} {3,S} 2 *3 [O,S] u1 p2 {1,S} 3 *4 H u0 {1,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( label = "XH_N_birad_singlet", - group = + group = """ 1 *3 N u0 p2 {2,[S,D]} -2 *2 R!H ux {1,[S,D]} {3,S} +2 *2 R!H!Val7 ux {1,[S,D]} {3,S} 3 *4 H u0 {2,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( label = "XH_birad_singlet", - group = + group = """ 1 *3 [C,Si] u0 p1 {2,[S,D,T]} -2 *2 R!H ux {1,[S,D,T]} {3,S} +2 *2 R!H!Val7 ux {1,[S,D,T]} {3,S} 3 *4 H u0 {2,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( label = "XH_quadrad_singlet", - group = + group = """ 1 *3 [C,Si] u0 p2 {2,[S,D,T]} -2 *2 R!H ux {1,[S,D,T]} {3,S} +2 *2 R!H!Val7 ux {1,[S,D,T]} {3,S} 3 *4 H u0 {2,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) - From 172a0274b6641eb136e83457b4224b43c7412fab Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 15:26:13 -0400 Subject: [PATCH 10/45] added Disproportionation training reactions with halogens --- .../training/dictionary.txt | 716 ++++++ .../Disproportionation/training/reactions.py | 2185 +++++++++++++++++ 2 files changed, 2901 insertions(+) diff --git a/input/kinetics/families/Disproportionation/training/dictionary.txt b/input/kinetics/families/Disproportionation/training/dictionary.txt index fc54d39c65..8482192f5b 100644 --- a/input/kinetics/families/Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/Disproportionation/training/dictionary.txt @@ -967,3 +967,719 @@ C6H4 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} +CH3-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *4 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH2F-CH2 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2CHF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH2F-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {7,S} +5 *4 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CHFCHF[Z] +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CH2F-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +6 *4 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CHFCF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +CHF2-CH2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *3 C u1 p0 c0 {3,S} {6,S} {7,S} +5 *4 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CHF2-CHF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 *3 C u1 p0 c0 {3,S} {4,S} {7,S} +6 *4 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CHF2-CF2 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 *3 C u1 p0 c0 {3,S} {4,S} {5,S} +7 *4 H u0 p0 c0 {5,S} + +CF2CF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *3 C u0 p0 c0 {3,S} {4,S} {5,D} + +CH3-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH3_r1 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +F +multiplicity 2 +1 *1 F u1 p3 c0 + +HF +1 F u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CF3CCH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +5 *2 C u0 p0 c0 {6,D} {7,S} {8,S} +6 *3 C u1 p0 c0 {4,S} {5,D} +7 *4 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CF3CCH +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {7,S} +7 H u0 p0 c0 {6,S} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} + +CHF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CH3CO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,D} {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH2CO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CHFCCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +6 *2 C u0 p0 c0 {4,S} {7,D} {8,S} +7 *3 C u1 p0 c0 {5,S} {6,D} +8 *4 H u0 p0 c0 {6,S} + +CFCCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {4,S} {6,T} + +CFCHCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *2 C u0 p0 c0 {5,S} {7,D} {8,S} +7 *3 C u1 p0 c0 {4,S} {6,D} +8 *4 H u0 p0 c0 {6,S} + +[CH2]CDO_r423 +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 *3 C u1 p0 c0 {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} + +CDCDO_p23 +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CDC(F)F_p23 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *3 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} + +F_p41 +1 *1 F u0 p3 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +C2H2O +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C3H5-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H4-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,T} +3 *2 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C3H5-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C3H4-3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,T} +3 *3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C3H7-3 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C3H6-3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 *3 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C4H2 +1 *2 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 *3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +C4H3-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *3 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +C4H2-2 +1 *3 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 *2 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +C4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H4 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {4,T} +4 *3 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *3 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H4-2 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {4,T} +4 *2 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C4H9-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H8-3 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *3 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H9-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *4 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C4H8-4 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *2 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H9-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C4H8-5 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +C4H9-6 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C4H8-6 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C6H3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,D} {7,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 *3 C u1 p0 c0 {1,D} {8,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {9,S} +7 *4 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} + +C6H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 *2 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 *3 C u0 p0 c0 {3,T} {7,S} +6 C u0 p0 c0 {4,T} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +C6H4-2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 *2 C u0 p0 c0 {3,D} {6,D} +6 *3 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C5H5O +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C5H4O +1 *3 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {3,D} {6,S} {9,S} +6 C u0 p0 c0 {4,D} {5,S} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +C5H5O-2 +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *3 C u1 p0 c0 {2,S} {6,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {3,S} {5,D} {11,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C5H4O-2 +1 O u0 p2 c0 {4,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +3 *3 C u0 p0 c0 {2,D} {6,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {3,S} {5,D} {10,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +C2H5O +multiplicity 2 +1 *3 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H4O +1 *3 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H5O-2 +multiplicity 2 +1 *2 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {1,S} + +C2H4O-2 +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H3F +1 F u0 p3 c0 {3,S} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H2F2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {4,D} {5,S} {6,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2H3F-2 +1 F u0 p3 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2H2F2-2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +C2HF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +C2HF3-2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {6,S} +6 H u0 p0 c0 {5,S} + +Br +multiplicity 2 +1 *1 Br u1 p3 c0 + +BrH +1 *1 Br u0 p3 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +BrO +multiplicity 2 +1 Br u0 p3 c0 {2,S} +2 *1 O u1 p2 c0 {1,S} + +BrHO +1 Br u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 *4 H u0 p0 c0 {2,S} + +C3HF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *3 C u0 p0 c0 {4,S} {6,T} +6 *2 C u0 p0 c0 {5,T} {7,S} +7 H u0 p0 c0 {6,S} + diff --git a/input/kinetics/families/Disproportionation/training/reactions.py b/input/kinetics/families/Disproportionation/training/reactions.py index a0c708274e..39c84da0a3 100644 --- a/input/kinetics/families/Disproportionation/training/reactions.py +++ b/input/kinetics/families/Disproportionation/training/reactions.py @@ -3696,3 +3696,2188 @@ """, ) +entry( + index = 137, + label = "CH3-CF2 + O2 <=> CH2CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 138, + label = "CH2F-CH2 + O2 <=> CH2CHF + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 139, + label = "CH2F-CHF + O2 <=> CHFCHF[Z] + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 140, + label = "CH2F-CF2 + O2 <=> CHFCF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 141, + label = "CHF2-CH2 + O2 <=> CH2CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 142, + label = "CHF2-CHF + O2 <=> CHFCF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 143, + label = "CHF2-CF2 + O2 <=> CF2CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 144, + label = "CH2F-CH2 + HO <=> CH2CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 145, + label = "CHF2-CH2 + HO <=> CH2CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 146, + label = "CH3-CHF + HO <=> CH2CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 147, + label = "CH2F-CHF + HO <=> CHFCHF[Z] + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 148, + label = "CHF2-CHF + HO <=> CHFCF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 149, + label = "CH3-CF2 + HO <=> CH2CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 150, + label = "CH2F-CF2 + HO <=> CHFCF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 151, + label = "CHF2-CF2 + HO <=> CF2CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 152, + label = "CH2F-CH2 + CH3_r1 <=> CH2CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 153, + label = "CHF2-CH2 + CH3_r1 <=> CH2CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 154, + label = "CH3-CHF + CH3_r1 <=> CH2CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 155, + label = "CH2F-CHF + CH3_r1 <=> CHFCHF[Z] + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 156, + label = "CHF2-CHF + CH3_r1 <=> CHFCF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 157, + label = "CH3-CF2 + CH3_r1 <=> CH2CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 158, + label = "CH2F-CF2 + CH3_r1 <=> CHFCF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 159, + label = "CHF2-CF2 + CH3_r1 <=> CF2CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 160, + label = "CH3-CHF + HO2-2 <=> CH2CHF + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 161, + label = "CH3-CF2 + HO2-2 <=> CH2CF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 162, + label = "CH2F-CH2 + HO2-2 <=> CH2CHF + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 163, + label = "CH2F-CHF + HO2-2 <=> CHFCHF[Z] + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 164, + label = "CH2F-CF2 + HO2-2 <=> CHFCF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 165, + label = "CHF2-CH2 + HO2-2 <=> CH2CF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 166, + label = "CHF2-CHF + HO2-2 <=> CHFCF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 167, + label = "CHF2-CF2 + HO2-2 <=> CF2CF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 168, + label = "CH3O + F <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 169, + label = "C2H3 + F <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 170, + label = "CF3CCH2 + O2 <=> CF3CCH + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 171, + label = "CF3CCH2 + H <=> CF3CCH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 172, + label = "CF3CCH2 + O <=> CF3CCH + HO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 173, + label = "CF3CCH2 + HO <=> CF3CCH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 174, + label = "CF3CCH2 + CH3 <=> CF3CCH + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 175, + label = "CF3CCH2 + F <=> CF3CCH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 176, + label = "CF3CCH2 + CF3 <=> CHF3 + CF3CCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 177, + label = "CH3CO + CF3 <=> CH2CO + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 178, + label = "CH3CO + F <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 179, + label = "CHFCCF3 + O2 <=> HO2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 180, + label = "CFCHCF3 + O2 <=> HO2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 181, + label = "CHFCCF3 + H <=> H2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 182, + label = "CFCHCF3 + H <=> H2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 183, + label = "CHFCCF3 + HO <=> H2O + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 184, + label = "CFCHCF3 + HO <=> H2O + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 185, + label = "CHFCCF3 + CH3_r1 <=> CH4 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 186, + label = "CFCHCF3 + CH3_r1 <=> CH4 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 187, + label = "CHFCCF3 + CF3 <=> CHF3 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 188, + label = "CFCHCF3 + CF3 <=> CHF3 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 189, + label = "CHFCCF3 + F <=> HF + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 190, + label = "CFCHCF3 + F <=> HF + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 191, + label = "CH3-CHF + O2 <=> CH2CHF + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 192, + label = "CH3O-3 + O2 <=> CH2O-2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3530,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 193, + label = "[CH2]CDO_r423 + H <=> CDCDO_p23 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 194, + label = "[CH2]CDO_r423 + HO <=> CDCDO_p23 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 195, + label = "H + CH3-CF2 <=> CDC(F)F_p23 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 196, + label = "H + CHF2-CH2 <=> CDC(F)F_p23 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 197, + label = "O + CH3-CF2 <=> CDC(F)F_p23 + HO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 198, + label = "O + CHF2-CH2 <=> CDC(F)F_p23 + HO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 199, + label = "F + CH3-CF2 <=> CDC(F)F_p23 + F_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 200, + label = "F + CHF2-CH2 <=> CDC(F)F_p23 + F_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) +entry( + index = 201, + label = "CH3O-3 + H <=> H2 + CH2O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3O + H <=> CH2O + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3O + H <=> CH2O + H2 +""", +) + +entry( + index = 202, + label = "CH3O-3 + O <=> HO-2 + CH2O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3O + O <=> CH2O + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3O + O <=> CH2O + OH +""", +) + +entry( + index = 203, + label = "CH3O-3 + HO <=> H2O + CH2O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3O + OH <=> CH2O + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3O + OH <=> CH2O + H2O +""", +) + +entry( + index = 204, + label = "CH3O + H <=> H2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2OH + H <=> CH2O + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2OH + H <=> CH2O + H2 +""", +) + +entry( + index = 205, + label = "CH3O + O <=> HO-2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2OH + O <=> CH2O + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2OH + O <=> CH2O + OH +""", +) + +entry( + index = 206, + label = "CH3O + HO <=> H2O + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2OH + OH <=> CH2O + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2OH + OH <=> CH2O + H2O +""", +) + +entry( + index = 207, + label = "CH3O + O2 <=> HO2 + CH2O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2OH + O2 <=> CH2O + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2OH + O2 <=> CH2O + HO2 +""", +) + +entry( + index = 208, + label = "C2H3 + H <=> H2 + C2H2_1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7.928e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3 + H <=> C2H2 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H3 + H <=> C2H2 + H2 +""", +) + +entry( + index = 209, + label = "C2H3 + HO <=> H2O + C2H2_1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3 + OH <=> C2H2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H3 + OH <=> C2H2 + H2O +""", +) + +entry( + index = 210, + label = "C2H3 + O2 <=> HO2 + C2H2_1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.34e+06,'cm^3/(mol*s)'), n=1.61, Ea=(-383.4,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3 + O2 <=> C2H2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H3 + O2 <=> C2H2 + HO2 +""", +) + +entry( + index = 211, + label = "C2H3 + CH3 <=> CH4 + C2H2_1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.92e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> C2H2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H3 + CH3 <=> C2H2 + CH4 +""", +) + +entry( + index = 212, + label = "C2H3-2 + C2H3 <=> C2H4-2 + C2H2_1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> C2H2 + C2H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H3 + C2H3 <=> C2H2 + C2H4 +""", +) + +entry( + index = 213, + label = "[CH2]CDO_r423 + H <=> H2 + CDCDO_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH2CO + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2CHO + H <=> CH2CO + H2 +""", +) + +entry( + index = 214, + label = "[CH2]CDO_r423 + O <=> HO-2 + CDCDO_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CHO + O <=> CH2CO + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2CHO + O <=> CH2CO + OH +""", +) + +entry( + index = 215, + label = "[CH2]CDO_r423 + HO <=> H2O + CDCDO_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CHO + OH <=> CH2CO + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2CHO + OH <=> CH2CO + H2O +""", +) + +entry( + index = 216, + label = "[CH2]CDO_r423 + O2 <=> HO2 + CDCDO_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> CH2CO + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2CHO + O2 <=> CH2CO + HO2 +""", +) + +entry( + index = 217, + label = "CH3CO + O <=> HO-2 + C2H2O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CO + O <=> CH2CO + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CO + O <=> CH2CO + OH +""", +) + +entry( + index = 218, + label = "CH3CO + HO <=> H2O + C2H2O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CO + OH <=> CH2CO + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CO + OH <=> CH2CO + H2O +""", +) + +entry( + index = 219, + label = "C2H5 + H <=> H2 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5 + H <=> C2H4 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5 + H <=> C2H4 + H2 +""", +) + +entry( + index = 220, + label = "C2H5 + O2 <=> HO2 + C2H4", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5 + O2 <=> C2H4 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5 + O2 <=> C2H4 + HO2 +""", +) + +entry( + index = 221, + label = "C2H5 + HO2-2 <=> H2O2 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> C2H4 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5 + HO2 <=> C2H4 + H2O2 +""", +) + +entry( + index = 222, + label = "C3H5-2 + H <=> H2 + C3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is aC3H5 + H <=> aC3H4 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: aC3H5 + H <=> aC3H4 + H2 +""", +) + +entry( + index = 223, + label = "C3H5-2 + HO <=> H2O + C3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is aC3H5 + OH <=> aC3H4 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: aC3H5 + OH <=> aC3H4 + H2O +""", +) + +entry( + index = 224, + label = "C3H5-2 + O2 <=> HO2 + C3H4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(22428,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> aC3H4 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: aC3H5 + O2 <=> aC3H4 + HO2 +""", +) + +entry( + index = 225, + label = "C3H5-2 + CH3 <=> CH4 + C3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-131,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is aC3H5 + CH3 <=> aC3H4 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: aC3H5 + CH3 <=> aC3H4 + CH4 +""", +) + +entry( + index = 226, + label = "C3H5-3 + H <=> H2 + C3H4-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CCH2 + H <=> pC3H4 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CCH2 + H <=> pC3H4 + H2 +""", +) + +entry( + index = 227, + label = "C3H5-3 + CH3 <=> CH4 + C3H4-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CCH2 + CH3 <=> pC3H4 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CCH2 + CH3 <=> pC3H4 + CH4 +""", +) + +entry( + index = 228, + label = "C3H5-4 + H <=> H2 + C3H4-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHCH + H <=> pC3H4 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHCH + H <=> pC3H4 + H2 +""", +) + +entry( + index = 229, + label = "C3H5-4 + CH3 <=> CH4 + C3H4-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHCH + CH3 <=> pC3H4 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHCH + CH3 <=> pC3H4 + CH4 +""", +) + +entry( + index = 230, + label = "C3H7-3 + H <=> H2 + C3H6-3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC3H7 + H <=> C3H6 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC3H7 + H <=> C3H6 + H2 +""", +) + +entry( + index = 231, + label = "C3H7-3 + HO <=> H2O + C3H6-3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC3H7 + OH <=> C3H6 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC3H7 + OH <=> C3H6 + H2O +""", +) + +entry( + index = 232, + label = "C3H7-3 + O2 <=> HO2 + C3H6-3", + degeneracy = 12.0, + kinetics = Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC3H7 + O2 <=> C3H6 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC3H7 + O2 <=> C3H6 + HO2 +""", +) + +entry( + index = 233, + label = "C3H7-3 + CH3 <=> CH4 + C3H6-3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC3H7 + CH3 <=> CH4 + C3H6""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC3H7 + CH3 <=> CH4 + C3H6 +""", +) + +entry( + index = 234, + label = "C3H7-2 + H <=> H2 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is nC3H7 + H <=> C3H6 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: nC3H7 + H <=> C3H6 + H2 +""", +) + +entry( + index = 235, + label = "C3H7-2 + HO <=> H2O + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is nC3H7 + OH <=> C3H6 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: nC3H7 + OH <=> C3H6 + H2O +""", +) + +entry( + index = 236, + label = "C3H7-2 + O2 <=> HO2 + C3H6-2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is nC3H7 + O2 <=> C3H6 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: nC3H7 + O2 <=> C3H6 + HO2 +""", +) + +entry( + index = 237, + label = "C3H7-2 + CH3 <=> CH4 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is nC3H7 + CH3 <=> CH4 + C3H6""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: nC3H7 + CH3 <=> CH4 + C3H6 +""", +) + +entry( + index = 238, + label = "C4H3 + H <=> H2 + C4H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is nC4H3 + H <=> C4H2 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: nC4H3 + H <=> C4H2 + H2 +""", +) + +entry( + index = 239, + label = "C4H3 + HO <=> H2O + C4H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is nC4H3 + OH <=> C4H2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: nC4H3 + OH <=> C4H2 + H2O +""", +) + +entry( + index = 240, + label = "C4H3-2 + H <=> H2 + C4H2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H3 + H <=> C4H2 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H3 + H <=> C4H2 + H2 +""", +) + +entry( + index = 241, + label = "C4H3-2 + HO <=> H2O + C4H2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H3 + OH <=> C4H2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H3 + OH <=> C4H2 + H2O +""", +) + +entry( + index = 242, + label = "C4H5 + H <=> H2 + C4H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is nC4H5 + H <=> C4H4 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: nC4H5 + H <=> C4H4 + H2 +""", +) + +entry( + index = 243, + label = "C4H5 + HO <=> H2O + C4H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is nC4H5 + OH <=> C4H4 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: nC4H5 + OH <=> C4H4 + H2O +""", +) + +entry( + index = 244, + label = "C4H5-2 + H <=> H2 + C4H4-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H5 + H <=> C4H4 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H5 + H <=> C4H4 + H2 +""", +) + +entry( + index = 245, + label = "C4H5-2 + HO <=> H2O + C4H4-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H5 + OH <=> C4H4 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H5 + OH <=> C4H4 + H2O +""", +) + +entry( + index = 246, + label = "C4H7-3 + H <=> H2 + C4H6-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H7 + H <=> C4H6 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H7 + H <=> C4H6 + H2 +""", +) + +entry( + index = 247, + label = "C4H7-3 + O2 <=> HO2 + C4H6-2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H7 + O2 <=> C4H6 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H7 + O2 <=> C4H6 + HO2 +""", +) + +entry( + index = 248, + label = "C4H7-3 + CH3 <=> CH4 + C4H6-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H7 + CH3 <=> C4H6 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H7 + CH3 <=> C4H6 + CH4 +""", +) + +entry( + index = 249, + label = "C4H9-3 + H <=> H2 + C4H8-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is pC4H9 + H <=> C4H81 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: pC4H9 + H <=> C4H81 + H2 +""", +) + +entry( + index = 250, + label = "C4H9-3 + HO <=> H2O + C4H8-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is pC4H9 + OH <=> C4H81 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: pC4H9 + OH <=> C4H81 + H2O +""", +) + +entry( + index = 251, + label = "C4H9-3 + O2 <=> HO2 + C4H8-3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2.7e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is pC4H9 + O2 <=> C4H81 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: pC4H9 + O2 <=> C4H81 + HO2 +""", +) + +entry( + index = 252, + label = "C4H9-3 + CH3 <=> CH4 + C4H8-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is pC4H9 + CH3 <=> C4H81 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: pC4H9 + CH3 <=> C4H81 + CH4 +""", +) + +entry( + index = 253, + label = "C4H9-4 + H <=> H2 + C4H8-4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H81 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: sC4H9 + H <=> C4H81 + H2 +""", +) + +entry( + index = 254, + label = "C4H9-5 + H <=> H2 + C4H8-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H82 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: sC4H9 + H <=> C4H82 + H2 +""", +) + +entry( + index = 255, + label = "C4H9-4 + HO <=> H2O + C4H8-4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is sC4H9 + OH <=> C4H81 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: sC4H9 + OH <=> C4H81 + H2O +""", +) + +entry( + index = 256, + label = "C4H9-5 + HO <=> H2O + C4H8-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is sC4H9 + OH <=> C4H82 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: sC4H9 + OH <=> C4H82 + H2O +""", +) + +entry( + index = 257, + label = "C4H9-4 + O2 <=> HO2 + C4H8-4", + degeneracy = 6.0, + kinetics = Arrhenius(A=(5.1e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is sC4H9 + O2 <=> C4H81 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: sC4H9 + O2 <=> C4H81 + HO2 +""", +) + +entry( + index = 258, + label = "C4H9-5 + O2 <=> HO2 + C4H8-5", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is sC4H9 + O2 <=> C4H82 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: sC4H9 + O2 <=> C4H82 + HO2 +""", +) + +entry( + index = 259, + label = "C4H9-4 + CH3 <=> CH4 + C4H8-4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is sC4H9 + CH3 <=> CH4 + C4H81""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: sC4H9 + CH3 <=> CH4 + C4H81 +""", +) + +entry( + index = 260, + label = "C4H9-5 + CH3 <=> CH4 + C4H8-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is sC4H9 + CH3 <=> CH4 + C4H82""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: sC4H9 + CH3 <=> CH4 + C4H82 +""", +) + +entry( + index = 261, + label = "C4H9-2 + H <=> H2 + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC4H8 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H9 + H <=> iC4H8 + H2 +""", +) + +entry( + index = 262, + label = "C4H9-2 + HO <=> H2O + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H9 + OH <=> iC4H8 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H9 + OH <=> iC4H8 + H2O +""", +) + +entry( + index = 263, + label = "C4H9-2 + O2 <=> HO2 + C4H8-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H9 + O2 <=> iC4H8 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H9 + O2 <=> iC4H8 + HO2 +""", +) + +entry( + index = 264, + label = "C4H9-2 + CH3 <=> CH4 + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H9 + CH3 <=> iC4H8 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H9 + CH3 <=> iC4H8 + CH4 +""", +) + +entry( + index = 265, + label = "C4H9-6 + H <=> H2 + C4H8-6", + degeneracy = 9.0, + kinetics = Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC4H8 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: tC4H9 + H <=> iC4H8 + H2 +""", +) + +entry( + index = 266, + label = "C4H9-6 + O <=> HO-2 + C4H8-6", + degeneracy = 9.0, + kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is tC4H9 + O <=> iC4H8 + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: tC4H9 + O <=> iC4H8 + OH +""", +) + +entry( + index = 267, + label = "C4H9-6 + HO <=> H2O + C4H8-6", + degeneracy = 9.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is tC4H9 + OH <=> iC4H8 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: tC4H9 + OH <=> iC4H8 + H2O +""", +) + +entry( + index = 268, + label = "C4H9-6 + O2 <=> HO2 + C4H8-6", + degeneracy = 18.0, + kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is tC4H9 + O2 <=> iC4H8 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: tC4H9 + O2 <=> iC4H8 + HO2 +""", +) + +entry( + index = 269, + label = "C4H9-6 + CH3 <=> CH4 + C4H8-6", + degeneracy = 9.0, + kinetics = Arrhenius(A=(3.8e+15,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is tC4H9 + CH3 <=> iC4H8 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: tC4H9 + CH3 <=> iC4H8 + CH4 +""", +) + +entry( + index = 270, + label = "C6H3 + H <=> H2 + C6H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H3 + H <=> C6H2 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H3 + H <=> C6H2 + H2 +""", +) + +entry( + index = 271, + label = "C6H3 + HO <=> H2O + C6H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H3 + OH <=> C6H2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H3 + OH <=> C6H2 + H2O +""", +) + +entry( + index = 272, + label = "C6H5 + H <=> H2 + C6H4-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=1.1, Ea=(24500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5 + H <=> o-C6H4 + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5 + H <=> o-C6H4 + H2 +""", +) + +entry( + index = 273, + label = "C5H5O + O2 <=> HO2 + C5H4O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H5O(2,4) + O2 <=> C5H4O + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H5O(2,4) + O2 <=> C5H4O + HO2 +""", +) + +entry( + index = 274, + label = "C5H5O-2 + O2 <=> HO2 + C5H4O-2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H5O(1,3) + O2 <=> C5H4O + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H5O(1,3) + O2 <=> C5H4O + HO2 +""", +) + +entry( + index = 275, + label = "C2H5O + O2 <=> HO2 + C2H4O", + degeneracy = 4.0, + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CH2O + O2 <=> CH3CHO + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CH2O + O2 <=> CH3CHO + HO2 +""", +) + +entry( + index = 276, + label = "C2H5O + HO <=> H2O + C2H4O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CH2O + OH <=> CH3CHO + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CH2O + OH <=> CH3CHO + H2O +""", +) + +entry( + index = 277, + label = "C2H5O-2 + O <=> HO-2 + C2H4O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHOH + O <=> CH3CHO + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHOH + O <=> CH3CHO + OH +""", +) + +entry( + index = 278, + label = "C2H5O-2 + HO <=> H2O + C2H4O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHOH + OH <=> CH3CHO + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHOH + OH <=> CH3CHO + H2O +""", +) + +entry( + index = 279, + label = "CH3-CHF + O2 <=> HO2 + C2H3F", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF + O2 <=> CH2:CHF + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF + O2 <=> CH2:CHF + HO2 +""", +) + +entry( + index = 280, + label = "CH3-CF2 + O2 <=> HO2 + C2H2F2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CF2 + O2 <=> CH2:CF2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CF2 + O2 <=> CH2:CF2 + HO2 +""", +) + +entry( + index = 281, + label = "CH2F-CH2 + O2 <=> HO2 + C2H3F-2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CH2 + O2 <=> CH2:CHF + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CH2 + O2 <=> CH2:CHF + HO2 +""", +) + +entry( + index = 282, + label = "CH2F-CHF + O2 <=> HO2 + C2H2F2-2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF + O2 <=> CHF:CHF[Z] + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF + O2 <=> CHF:CHF[Z] + HO2 +""", +) + +entry( + index = 283, + label = "CH2F-CF2 + O2 <=> HO2 + C2HF3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF2 + O2 <=> CHF:CF2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF2 + O2 <=> CHF:CF2 + HO2 +""", +) + +entry( + index = 284, + label = "CHF2-CH2 + O2 <=> HO2 + CDC(F)F_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CH2 + O2 <=> CH2:CF2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CH2 + O2 <=> CH2:CF2 + HO2 +""", +) + +entry( + index = 285, + label = "CHF2-CHF + O2 <=> HO2 + C2HF3-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CHF + O2 <=> CHF:CF2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CHF + O2 <=> CHF:CF2 + HO2 +""", +) + +entry( + index = 286, + label = "CHF2-CF2 + O2 <=> HO2 + CF2CF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CF2 + O2 <=> CF2:CF2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CF2 + O2 <=> CF2:CF2 + HO2 +""", +) + +entry( + index = 287, + label = "CH2F-CH2 + HO <=> H2O + C2H3F-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CH2 + OH <=> CH2:CHF + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CH2 + OH <=> CH2:CHF + H2O +""", +) + +entry( + index = 288, + label = "CHF2-CH2 + HO <=> H2O + CDC(F)F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CH2 + OH <=> CH2:CF2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CH2 + OH <=> CH2:CF2 + H2O +""", +) + +entry( + index = 289, + label = "CH3-CHF + HO <=> H2O + C2H3F", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF + OH <=> CH2:CHF + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF + OH <=> CH2:CHF + H2O +""", +) + +entry( + index = 290, + label = "CH2F-CHF + HO <=> H2O + C2H2F2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF + OH <=> CHF:CHF[Z] + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF + OH <=> CHF:CHF[Z] + H2O +""", +) + +entry( + index = 291, + label = "CHF2-CHF + HO <=> H2O + C2HF3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CHF + OH <=> CHF:CF2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CHF + OH <=> CHF:CF2 + H2O +""", +) + +entry( + index = 292, + label = "CH3-CF2 + HO <=> H2O + C2H2F2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CF2 + OH <=> CH2:CF2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CF2 + OH <=> CH2:CF2 + H2O +""", +) + +entry( + index = 293, + label = "CH2F-CF2 + HO <=> H2O + C2HF3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF2 + OH <=> CHF:CF2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF2 + OH <=> CHF:CF2 + H2O +""", +) + +entry( + index = 294, + label = "CH2F-CH2 + CH3 <=> CH4 + C2H3F-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CH2 + CH3 <=> CH2:CHF + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CH2 + CH3 <=> CH2:CHF + CH4 +""", +) + +entry( + index = 295, + label = "CHF2-CH2 + CH3 <=> CH4 + CDC(F)F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CH2 + CH3 <=> CH2:CF2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CH2 + CH3 <=> CH2:CF2 + CH4 +""", +) + +entry( + index = 296, + label = "CH3-CHF + CH3 <=> CH4 + C2H3F", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF + CH3 <=> CH2:CHF + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF + CH3 <=> CH2:CHF + CH4 +""", +) + +entry( + index = 297, + label = "CH2F-CHF + CH3 <=> CH4 + C2H2F2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF + CH3 <=> CHF:CHF[Z] + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF + CH3 <=> CHF:CHF[Z] + CH4 +""", +) + +entry( + index = 298, + label = "CHF2-CHF + CH3 <=> CH4 + C2HF3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CHF + CH3 <=> CHF:CF2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CHF + CH3 <=> CHF:CF2 + CH4 +""", +) + +entry( + index = 299, + label = "CH3-CF2 + CH3 <=> CH4 + C2H2F2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CF2 + CH3 <=> CH2:CF2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CF2 + CH3 <=> CH2:CF2 + CH4 +""", +) + +entry( + index = 300, + label = "CH2F-CF2 + CH3 <=> CH4 + C2HF3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF2 + CH3 <=> CHF:CF2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF2 + CH3 <=> CHF:CF2 + CH4 +""", +) + +entry( + index = 301, + label = "CH3-CHF + HO2-2 <=> H2O2 + C2H3F", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF + HO2 <=> CH2:CHF + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF + HO2 <=> CH2:CHF + H2O2 +""", +) + +entry( + index = 302, + label = "CH3-CF2 + HO2-2 <=> H2O2 + C2H2F2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 <=> CH2:CF2 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CF2 + HO2 <=> CH2:CF2 + H2O2 +""", +) + +entry( + index = 303, + label = "CH2F-CH2 + HO2-2 <=> H2O2 + C2H3F-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 <=> CH2:CHF + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CH2 + HO2 <=> CH2:CHF + H2O2 +""", +) + +entry( + index = 304, + label = "CH2F-CHF + HO2-2 <=> H2O2 + C2H2F2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 <=> CHF:CHF[Z] + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF + HO2 <=> CHF:CHF[Z] + H2O2 +""", +) + +entry( + index = 305, + label = "CH2F-CF2 + HO2-2 <=> H2O2 + C2HF3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 <=> CHF:CF2 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF2 + HO2 <=> CHF:CF2 + H2O2 +""", +) + +entry( + index = 306, + label = "CHF2-CH2 + HO2-2 <=> H2O2 + CDC(F)F_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 <=> CH2:CF2 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CH2 + HO2 <=> CH2:CF2 + H2O2 +""", +) + +entry( + index = 307, + label = "CHF2-CHF + HO2-2 <=> H2O2 + C2HF3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 <=> CHF:CF2 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CHF + HO2 <=> CHF:CF2 + H2O2 +""", +) + +entry( + index = 308, + label = "CH3O-3 + F <=> F_p41 + CH2O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3O + F <=> CH2O + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3O + F <=> CH2O + HF +""", +) + +entry( + index = 309, + label = "C2H3 + F <=> F_p41 + C2H2_1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3 + F <=> C2H2 + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H3 + F <=> C2H2 + HF +""", +) + +entry( + index = 310, + label = "C2H5 + Br <=> BrH + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.11e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5 + BR <=> C2H4 + HBR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5 + BR <=> C2H4 + HBR +""", +) + +entry( + index = 311, + label = "CH3O-3 + Br <=> BrH + CH2O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3O + BR <=> CH2O + HBR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3O + BR <=> CH2O + HBR +""", +) + +entry( + index = 312, + label = "CH3O-3 + BrO <=> BrHO + CH2O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3O + BRO <=> CH2O + BROH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3O + BRO <=> CH2O + BROH +""", +) + +entry( + index = 313, + label = "CF3CCH2 + O2 <=> HO2 + C3HF3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3CCH2 + O2 <=> CF3CCH + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3CCH2 + O2 <=> CF3CCH + HO2 +""", +) + +entry( + index = 314, + label = "CF3CCH2 + O <=> HO-2 + C3HF3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3CCH2 + O <=> CF3CCH + OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3CCH2 + O <=> CF3CCH + OH +""", +) + +entry( + index = 315, + label = "CF3CCH2 + HO <=> H2O + C3HF3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3CCH2 + OH <=> CF3CCH + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3CCH2 + OH <=> CF3CCH + H2O +""", +) + From 86aeb9e1a9d05109e687ae47635dfe0fcb0ed83d Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 15:27:24 -0400 Subject: [PATCH 11/45] added halogen nodes to R_Addition_MultipleBond family tree --- .../R_Addition_MultipleBond/groups.py | 48787 ++++++++++++---- 1 file changed, 39001 insertions(+), 9786 deletions(-) diff --git a/input/kinetics/families/R_Addition_MultipleBond/groups.py b/input/kinetics/families/R_Addition_MultipleBond/groups.py index 8166655c36..a2bb186488 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "R_Addition_MultipleBond/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ The reaction site *3 should be a triplet, otherwise it will react via the 1+2_Cycloaddition family instead. """ @@ -22,10 +22,10 @@ entry( index = 0, label = "R_R", - group = + group = """ -1 *1 R!H u0 {2,[D,T,B]} -2 *2 R!H u0 {1,[D,T,B]} +1 *1 R!H!Val7 u0 {2,[D,T,B]} +2 *2 R!H!Val7 u0 {1,[D,T,B]} """, kinetics = None, ) @@ -33,14 +33,14 @@ entry( index = 1, label = "YJ", - group = "OR{HJ, Y_1centerquadrad, Y_1centertrirad, Y_1centerbirad, CJ, OJ, SJ, NJ}", + group = "OR{HVal7J, Y_1centerquadrad, Y_1centertrirad, Y_1centerbirad, CJ, OJ, SJ, NJ}", kinetics = None, ) entry( index = 2, label = "Cb_Cb", - group = + group = """ 1 *1 [Cb,Cbf] u0 {2,B} 2 *2 [Cb,Cbf] u0 {1,B} @@ -50,12 +50,12 @@ entry( index = 3, - label = "Cb-R!H_Cb", - group = + label = "Cb-R!H!Val7_Cb", + group = """ 1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B} 2 *2 [Cb,Cbf] u0 {1,B} -3 R!H u0 {1,[S,B]} +3 R!H!Val7 u0 {1,[S,B]} 4 [Cb,Cbf] u0 {1,B} """, kinetics = None, @@ -63,23 +63,39 @@ entry( index = 4, - label = "Cb-R!H_Cb-R!H", - group = + label = "Cb-R!H!Val7_Cb-R!H!Val7", + group = """ 1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]} 2 *2 [Cb,Cbf] u0 {1,B} {4,B} {6,[S,B]} 3 [Cb,Cbf] u0 {1,B} 4 [Cb,Cbf] u0 {2,B} -5 R!H u0 {1,[S,B]} -6 R!H u0 {2,[S,B]} +5 R!H!Val7 u0 {1,[S,B]} +6 R!H!Val7 u0 {2,[S,B]} """, kinetics = None, ) entry( index = 5, + label = "Cb-indane_Cb-indane", + group = +""" +1 *1 Cb u0 {2,B} {3,[S,B]} {6,B} +2 *2 Cb u0 {1,B} {4,[S,B]} {7,B} +3 C u0 {1,[S,B]} {5,[S,D,T]} +4 C u0 {2,[S,B]} {5,[S,D,T]} +5 C u0 {3,[S,D,T]} {4,[S,D,T]} +6 [Cb,Cbf] u0 {1,B} +7 [Cb,Cbf] u0 {2,B} +""", + kinetics = None, +) + +entry( + index = 6, label = "Cb-indeneDe_Cb-indeneNde", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} {6,B} 2 *2 Cb u0 {1,B} {4,S} {7,B} @@ -93,9 +109,9 @@ ) entry( - index = 6, + index = 7, label = "Cb-indeneNde_Cb-indene_De", - group = + group = """ 1 *2 Cb u0 {2,B} {3,S} {6,B} 2 *1 Cb u0 {1,B} {4,S} {7,B} @@ -109,9 +125,9 @@ ) entry( - index = 7, + index = 8, label = "Cb-benzofuranNde_Cb-benzofuranDe", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} {6,B} 2 *2 Cb u0 {1,B} {4,S} {7,B} @@ -124,2125 +140,2202 @@ kinetics = None, ) -entry( - index = 8, - label = "Cb-R!H_Cb-H", - group = -""" -1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {5,B} -2 *2 [Cb,Cbf] u0 {1,B} {4,S} -3 R!H u0 {1,[S,B]} -4 H u0 {2,S} -5 [Cb,Cbf] u0 {1,B} -""", - kinetics = None, -) - entry( index = 9, - label = "Cb-C-cyclic_Cb-H", - group = + label = "Cb-tetralin_Cb-tetralin", + group = """ -1 *1 [Cb,Cbf] u0 {2,B} {3,B} {4,[S,B]} -2 *2 Cb u0 {1,B} {8,S} -3 [Cb,Cbf] u0 {1,B} {7,[S,B]} -4 C u0 {1,[S,B]} {5,[S,D,T,B]} -5 C u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 C u0 {5,[S,D,T,B]} {7,[S,D,T,B]} -7 C u0 {3,[S,B]} {6,[S,D,T,B]} -8 H u0 {2,S} +1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {7,B} +2 *2 [Cb,Cbf] u0 {1,B} {4,[S,B]} {8,B} +3 C u0 {1,[S,B]} {5,[S,D,B]} +4 C u0 {2,[S,B]} {6,[S,D,B]} +5 C u0 {3,[S,D,B]} {6,[S,D,B]} +6 C u0 {4,[S,D,B]} {5,[S,D,B]} +7 [Cb,Cbf] u0 {1,B} +8 [Cb,Cbf] u0 {2,B} """, kinetics = None, ) entry( index = 10, - label = "Cbf-Cb-cyclic_Cb-H", - group = + label = "Cb-naphthalene_Cb-naphthalene", + group = """ -1 *1 Cbf u0 {2,B} {3,B} {4,B} -2 *2 Cb u0 {1,B} {8,S} -3 Cbf u0 {1,B} {7,B} -4 [Cb,Cbf] u0 {1,B} {5,B} -5 [Cb,Cbf] u0 {4,B} {6,B} -6 [Cb,Cbf] u0 {5,B} {7,B} -7 [Cb,Cbf] u0 {3,B} {6,B} -8 H u0 {2,S} +1 *1 Cbf u0 {2,B} {3,B} {7,B} +2 *2 Cbf u0 {1,B} {4,B} {8,B} +3 [Cb,Cbf] u0 {1,B} {5,B} +4 [Cb,Cbf] u0 {2,B} {6,B} +5 [Cb,Cbf] u0 {3,B} {6,B} +6 [Cb,Cbf] u0 {4,B} {5,B} +7 [Cb,Cbf] u0 {1,B} +8 [Cb,Cbf] u0 {2,B} """, kinetics = None, ) entry( index = 11, - label = "Cb-Cd_Cb-H", - group = + label = "Cb-R!H!Val7_Cbf-R!H!Val7", + group = """ -1 *1 Cb u0 {2,B} {3,S} {5,B} -2 *2 Cb u0 {1,B} {4,S} -3 Cd u0 {1,S} -4 H u0 {2,S} -5 Cb u0 {1,B} +1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]} +2 *2 Cbf u0 {1,B} {4,B} {6,[S,B]} +3 [Cb,Cbf] u0 {1,B} +4 [Cb,Cbf] u0 {2,B} +5 R!H!Val7 u0 {1,[S,B]} +6 R!H!Val7 u0 {2,[S,B]} """, kinetics = None, ) entry( index = 12, - label = "Cb-Cs_Cb-H", - group = + label = "Cb-R!/H_or_Val7/Cb-/H_or_Val7/", + group = """ -1 *1 Cb u0 {2,B} {3,S} {5,B} -2 *2 Cb u0 {1,B} {4,S} -3 Cs u0 {1,S} -4 H u0 {2,S} -5 Cb u0 {1,B} +1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B} +2 *2 [Cb,Cbf] u0 {1,B} {5,S} +3 R!H!Val7 u0 {1,[S,B]} +4 [Cb,Cbf] u0 {1,B} +5 [H,Val7] u0 {2,S} """, kinetics = None, ) entry( index = 13, - label = "Cb-H_Cb", - group = + label = "Cb-R!H!Val7_Cb-H", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 [Cb,Cbf] u0 {1,B} -3 H u0 {1,S} +1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B} +2 *2 [Cb,Cbf] u0 {1,B} {5,S} +3 R!H!Val7 u0 {1,[S,B]} +4 [Cb,Cbf] u0 {1,B} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 14, - label = "Cb-H_Cb-R!H", - group = + label = "Cb-C-cyclic_Cb-H", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 [Cb,Cbf] u0 {1,B} {4,[S,B]} {5,B} -3 H u0 {1,S} -4 R!H u0 {2,[S,B]} -5 [Cb,Cbf] u0 {2,B} +1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {6,B} +2 [Cb,Cbf] u0 {1,B} {5,[S,B]} +3 C u0 {1,[S,B]} {4,[S,D,T,B]} +4 C u0 {3,[S,D,T,B]} {7,[S,D,T,B]} +5 C u0 {2,[S,B]} {7,[S,D,T,B]} +6 *2 Cb u0 {1,B} {8,S} +7 C u0 {4,[S,D,T,B]} {5,[S,D,T,B]} +8 H u0 {6,S} """, kinetics = None, ) entry( index = 15, - label = "Cb-H_Cb-indeneNde", - group = + label = "Cbf-Cb-cyclic_Cb-H", + group = """ -1 Cb u0 {2,B} {4,S} -2 *2 Cb u0 {1,B} {3,B} {5,S} -3 *1 Cb u0 {2,B} {7,S} -4 Cd u0 {1,S} {6,D} -5 C u0 {2,S} {6,S} -6 Cd u0 {4,D} {5,S} -7 H u0 {3,S} +1 *1 Cbf u0 {2,B} {3,B} {6,B} +2 Cbf u0 {1,B} {5,B} +3 [Cb,Cbf] u0 {1,B} {4,B} +4 [Cb,Cbf] u0 {3,B} {7,B} +5 [Cb,Cbf] u0 {2,B} {7,B} +6 *2 Cb u0 {1,B} {8,S} +7 [Cb,Cbf] u0 {4,B} {5,B} +8 H u0 {6,S} """, kinetics = None, ) entry( index = 16, - label = "Cb-H_Cbf-Cb", - group = + label = "Cb-Cd_Cb-H", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 Cbf u0 {1,B} {4,B} {5,B} -3 H u0 {1,S} -4 [Cb,Cbf] u0 {2,B} -5 [Cb,Cbf] u0 {2,B} +1 *1 Cb u0 {2,B} {3,S} {4,B} +2 *2 Cb u0 {1,B} {5,S} +3 Cd u0 {1,S} +4 Cb u0 {1,B} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 17, - label = "Cb-H-Ortho_Cb-C", - group = + label = "Cb-Cs_Cb-H", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 Cb u0 {1,B} {4,S} {5,B} -3 H u0 {1,S} -4 C u0 {2,S} -5 [Cb,Cbf] u0 {2,B} +1 *1 Cb u0 {2,B} {3,S} {4,B} +2 *2 Cb u0 {1,B} {5,S} +3 Cs u0 {1,S} +4 Cb u0 {1,B} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 18, - label = "Cb-H_Cb-H", - group = + label = "Cb-R!H!Val7_Cb-H-F", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 Cb u0 {1,B} {4,S} -3 H u0 {1,S} -4 H u0 {2,S} +1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B} +2 *2 [Cb,Cbf] u0 {1,B} {5,S} +3 R!H!Val7 u0 {1,[S,B]} +4 [Cb,Cbf] u0 {1,B} +5 F1s u0 {2,S} """, kinetics = None, ) entry( index = 19, - label = "Cb-H-Meta_Cb-H", - group = + label = "Cb-C-cyclic_Cb-H-F", + group = """ -1 *1 Cb u0 {2,B} {6,S} -2 *2 Cb u0 {1,B} {3,B} {5,S} -3 [Cb,Cbf] u0 {2,B} {4,S} -4 R!H u0 {3,S} -5 H u0 {2,S} -6 H u0 {1,S} +1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {6,B} +2 [Cb,Cbf] u0 {1,B} {5,[S,B]} +3 C u0 {1,[S,B]} {4,[S,D,T,B]} +4 C u0 {3,[S,D,T,B]} {7,[S,D,T,B]} +5 C u0 {2,[S,B]} {7,[S,D,T,B]} +6 *2 Cb u0 {1,B} {8,S} +7 C u0 {4,[S,D,T,B]} {5,[S,D,T,B]} +8 F1s u0 {6,S} """, kinetics = None, ) entry( index = 20, - label = "Cb-H-Para_Cb-H", - group = + label = "Cbf-Cb-cyclic_Cb-H-F", + group = """ -1 *1 Cb u0 {2,B} {7,S} -2 *2 Cb u0 {1,B} {4,B} {6,S} -3 [Cb,Cbf] u0 {4,B} {5,S} -4 [Cb,Cbf] u0 {2,B} {3,B} -5 R!H u0 {3,S} -6 H u0 {2,S} -7 H u0 {1,S} +1 *1 Cbf u0 {2,B} {3,B} {6,B} +2 Cbf u0 {1,B} {5,B} +3 [Cb,Cbf] u0 {1,B} {4,B} +4 [Cb,Cbf] u0 {3,B} {7,B} +5 [Cb,Cbf] u0 {2,B} {7,B} +6 *2 Cb u0 {1,B} {8,S} +7 [Cb,Cbf] u0 {4,B} {5,B} +8 F1s u0 {6,S} """, kinetics = None, ) entry( index = 21, - label = "Cb-H_Cb-H_o_ketene", - group = + label = "Cb-Cd_Cb-H-F", + group = """ -1 *1 Cb u0 {2,B} {3,B} {4,S} +1 *1 Cb u0 {2,B} {3,S} {4,B} 2 *2 Cb u0 {1,B} {5,S} -3 Cb u0 {1,B} {6,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {3,S} {7,D} -7 Cdd u0 {6,D} {8,D} -8 O u0 {7,D} +3 Cd u0 {1,S} +4 Cb u0 {1,B} +5 F1s u0 {2,S} """, kinetics = None, ) entry( index = 22, - label = "Cd_R", - group = + label = "Cb-Cs_Cb-H-F", + group = """ -1 *1 C u0 {2,D} -2 *2 R!H u0 {1,D} +1 *1 Cb u0 {2,B} {3,S} {4,B} +2 *2 Cb u0 {1,B} {5,S} +3 Cs u0 {1,S} +4 Cb u0 {1,B} +5 F1s u0 {2,S} """, kinetics = None, ) entry( index = 23, - label = "Cdd_Od", - group = + label = "Cb-R!H!Val7_Cb-H-Cl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 R!H u0 {1,D} +1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B} +2 *2 [Cb,Cbf] u0 {1,B} {5,S} +3 R!H!Val7 u0 {1,[S,B]} +4 [Cb,Cbf] u0 {1,B} +5 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 24, - label = "CO2", - group = + label = "Cb-C-cyclic_Cb-H-Cl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 O2d u0 {1,D} +1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {6,B} +2 [Cb,Cbf] u0 {1,B} {5,[S,B]} +3 C u0 {1,[S,B]} {4,[S,D,T,B]} +4 C u0 {3,[S,D,T,B]} {7,[S,D,T,B]} +5 C u0 {2,[S,B]} {7,[S,D,T,B]} +6 *2 Cb u0 {1,B} {8,S} +7 C u0 {4,[S,D,T,B]} {5,[S,D,T,B]} +8 Cl1s u0 {6,S} """, kinetics = None, ) entry( index = 25, - label = "Ck_O", - group = + label = "Cbf-Cb-cyclic_Cb-H-Cl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 C u0 {1,D} +1 *1 Cbf u0 {2,B} {3,B} {6,B} +2 Cbf u0 {1,B} {5,B} +3 [Cb,Cbf] u0 {1,B} {4,B} +4 [Cb,Cbf] u0 {3,B} {7,B} +5 [Cb,Cbf] u0 {2,B} {7,B} +6 *2 Cb u0 {1,B} {8,S} +7 [Cb,Cbf] u0 {4,B} {5,B} +8 Cl1s u0 {6,S} """, kinetics = None, ) entry( index = 26, - label = "C=S_O", - group = + label = "Cb-Cd_Cb-H-Cl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 S u0 {1,D} +1 *1 Cb u0 {2,B} {3,S} {4,B} +2 *2 Cb u0 {1,B} {5,S} +3 Cd u0 {1,S} +4 Cb u0 {1,B} +5 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 27, - label = "Cdd_Od-N3d", - group = + label = "Cb-Cs_Cb-H-Cl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 N3d u0 {1,D} +1 *1 Cb u0 {2,B} {3,S} {4,B} +2 *2 Cb u0 {1,B} {5,S} +3 Cs u0 {1,S} +4 Cb u0 {1,B} +5 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 28, - label = "CO_O", - group = + label = "Cb-R!H!Val7_Cb-H-Br", + group = """ -1 *1 CO u0 {2,D} -2 *2 O2d u0 {1,D} +1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B} +2 *2 [Cb,Cbf] u0 {1,B} {5,S} +3 R!H!Val7 u0 {1,[S,B]} +4 [Cb,Cbf] u0 {1,B} +5 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 29, - label = "CO-HH_O", - group = + label = "Cb-C-cyclic_Cb-H-Br", + group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {6,B} +2 [Cb,Cbf] u0 {1,B} {5,[S,B]} +3 C u0 {1,[S,B]} {4,[S,D,T,B]} +4 C u0 {3,[S,D,T,B]} {7,[S,D,T,B]} +5 C u0 {2,[S,B]} {7,[S,D,T,B]} +6 *2 Cb u0 {1,B} {8,S} +7 C u0 {4,[S,D,T,B]} {5,[S,D,T,B]} +8 Br1s u0 {6,S} """, kinetics = None, ) entry( index = 30, - label = "CO-NdH_O", - group = + label = "Cbf-Cb-cyclic_Cb-H-Br", + group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 [Cs,O2s,S2s] u0 {1,S} +1 *1 Cbf u0 {2,B} {3,B} {6,B} +2 Cbf u0 {1,B} {5,B} +3 [Cb,Cbf] u0 {1,B} {4,B} +4 [Cb,Cbf] u0 {3,B} {7,B} +5 [Cb,Cbf] u0 {2,B} {7,B} +6 *2 Cb u0 {1,B} {8,S} +7 [Cb,Cbf] u0 {4,B} {5,B} +8 Br1s u0 {6,S} """, kinetics = None, ) entry( index = 31, - label = "CO-CsH_O", - group = + label = "Cb-Cd_Cb-H-Br", + group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} {4,B} +2 *2 Cb u0 {1,B} {5,S} +3 Cd u0 {1,S} +4 Cb u0 {1,B} +5 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 32, - label = "CO-DeH_O", - group = + label = "Cb-Cs_Cb-H-Br", + group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} {4,B} +2 *2 Cb u0 {1,B} {5,S} +3 Cs u0 {1,S} +4 Cb u0 {1,B} +5 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 33, - label = "CO-CdH_O", - group = + label = "Cb-/H_or_Val7/Cb", + group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 Cd u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} +2 *2 [Cb,Cbf] u0 {1,B} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 34, - label = "CO-CtH_O", - group = + label = "Cb-H_Cb", + group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 Ct u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} +2 *2 [Cb,Cbf] u0 {1,B} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 35, - label = "CO-NdNd_O", - group = + label = "Cb-H_Cb-R!H!Val7", + group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 [Cs,O2s,S2s] u0 {1,S} -4 [Cs,O2s,S2s] u0 {1,S} +1 *2 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 R!H!Val7 u0 {1,[S,B]} +4 [Cb,Cbf] u0 {1,B} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 36, - label = "CO-CsCs_O", - group = + label = "Cb-H_Cb-indeneNde", + group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *2 Cb u0 {2,B} {3,S} {6,B} +2 Cb u0 {1,B} {4,S} +3 C u0 {1,S} {5,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 *1 Cb u0 {1,B} {7,S} +7 H u0 {6,S} """, kinetics = None, ) entry( index = 37, - label = "CO-DeNd_O", - group = + label = "Cb-H_Cbf-Cb", + group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 [Cs,O2s,S2s] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *2 Cbf u0 {2,B} {3,B} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 [Cb,Cbf] u0 {1,B} +4 [Cb,Cbf] u0 {1,B} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 38, - label = "CO-CdCs_O", - group = + label = "Cb-H-Ortho_Cb-C", + group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 Cs u0 {1,S} -4 Cd u0 {1,S} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 C u0 {1,S} +4 [Cb,Cbf] u0 {1,B} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 39, - label = "CO-CtCs_O", - group = + label = "Cb-H-Ortho_Cb-C-fused", + group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 Cs u0 {1,S} -4 Ct u0 {1,S} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 C u0 {1,S} +4 Cbf u0 {1,B} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 40, - label = "CO-DeDe_O", - group = + label = "Cb-H_Cb-H", + group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} +3 H u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( index = 41, - label = "Cdd_Sd", - group = + label = "Cb-H-Meta_Cb-H", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 S2d u0 p2 {1,D} -3 R!H u0 {1,D} +1 *2 Cb u0 {2,B} {3,B} {4,S} +2 *1 Cb u0 {1,B} {6,S} +3 [Cb,Cbf] u0 {1,B} {5,S} +4 H u0 {1,S} +5 R!H!Val7 u0 {3,S} +6 H u0 {2,S} """, kinetics = None, ) entry( index = 42, - label = "Cdd-Sd_Sd", - group = + label = "Cb-H-Para_Cb-H", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 S2d u0 p2 {1,D} -3 S2d u0 p2 {1,D} +1 *2 Cb u0 {2,B} {3,B} {5,S} +2 [Cb,Cbf] u0 {1,B} {4,B} +3 *1 Cb u0 {1,B} {6,S} +4 [Cb,Cbf] u0 {2,B} {7,S} +5 H u0 {1,S} +6 H u0 {3,S} +7 R!H!Val7 u0 {4,S} """, kinetics = None, ) entry( index = 43, - label = "Cds_Cdd", - group = + label = "Cb-H-Para_Cb-H-fused", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} -3 R ux {1,S} -4 R ux {1,S} +1 Cbf u0 {2,B} {3,B} {9,B} +2 *1 Cb u0 {1,B} {4,B} {7,S} +3 Cbf u0 {1,B} {5,B} {8,B} +4 *2 Cb u0 {2,B} {6,B} {11,S} +5 Cb u0 {3,B} {6,B} {10,S} +6 Cb u0 {4,B} {5,B} +7 H u0 {2,S} +8 Cb u0 {3,B} +9 Cb u0 {1,B} +10 R!H!Val7 u0 {5,S} +11 H u0 {4,S} """, kinetics = None, ) entry( index = 44, - label = "Cds_Ca", - group = + label = "Cb-H_Cb-H_o_ketene", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 R ux {1,S} -4 R ux {1,S} -5 C u0 {2,D} +1 *1 Cb u0 {2,B} {4,B} {6,S} +2 Cb u0 {1,B} {3,S} +3 Cd u0 {2,S} {5,D} +4 *2 Cb u0 {1,B} {7,S} +5 Cdd u0 {3,D} {8,D} +6 H u0 {1,S} +7 H u0 {4,S} +8 O u0 {5,D} """, kinetics = None, ) entry( index = 45, - label = "Cds-HH_Ca", - group = + label = "Cb-H_Cb-CbfH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} 3 H u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +4 Cbf u0 {1,B} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 46, - label = "Cds-CsH_Ca", - group = + label = "Cb-H_Cb-H-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} 3 H u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +4 F1s u0 {2,S} """, kinetics = None, ) entry( index = 47, - label = "Cds-CsCs_Ca", - group = + label = "Cb-H_Cb-H_o_ketene-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *1 Cb u0 {2,B} {4,B} {6,S} +2 Cb u0 {1,B} {3,S} +3 Cd u0 {2,S} {5,D} +4 *2 Cb u0 {1,B} {7,S} +5 Cdd u0 {3,D} {8,D} +6 H u0 {1,S} +7 F1s u0 {4,S} +8 O u0 {5,D} """, kinetics = None, ) entry( index = 48, - label = "Cds-OneDeH_Ca", - group = + label = "Cb-H_Cb-CbfH-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 C u0 {2,D} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 F1s u0 {1,S} +4 Cbf u0 {1,B} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 49, - label = "Cds-CtH_Ca", - group = + label = "Cb-H_Cb-H-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 Ct u0 {1,S} -5 C u0 {2,D} +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} +3 H u0 {1,S} +4 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 50, - label = "Cds-CbH_Ca", - group = + label = "Cb-H_Cb-H_o_ketene-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 Cb u0 {1,S} -5 C u0 {2,D} +1 *1 Cb u0 {2,B} {4,B} {6,S} +2 Cb u0 {1,B} {3,S} +3 Cd u0 {2,S} {5,D} +4 *2 Cb u0 {1,B} {7,S} +5 Cdd u0 {3,D} {8,D} +6 H u0 {1,S} +7 Cl1s u0 {4,S} +8 O u0 {5,D} """, kinetics = None, ) entry( index = 51, - label = "Cds-COH_Ca", - group = + label = "Cb-H_Cb-CbfH-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 CO u0 {1,S} -5 C u0 {2,D} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 Cl1s u0 {1,S} +4 Cbf u0 {1,B} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 52, - label = "Cds-CdH_Ca", - group = + label = "Cb-H_Cb-H-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} +3 H u0 {1,S} +4 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 53, - label = "Cds-C=SH_Ca", - group = + label = "Cb-H_Cb-H_o_ketene-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 CS u0 {1,S} -5 C u0 {2,D} +1 *1 Cb u0 {2,B} {4,B} {6,S} +2 Cb u0 {1,B} {3,S} +3 Cd u0 {2,S} {5,D} +4 *2 Cb u0 {1,B} {7,S} +5 Cdd u0 {3,D} {8,D} +6 H u0 {1,S} +7 Br1s u0 {4,S} +8 O u0 {5,D} """, kinetics = None, ) entry( index = 54, - label = "Cds-OneDeCs_Ca", - group = + label = "Cb-H_Cb-CbfH-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 C u0 {2,D} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 Br1s u0 {1,S} +4 Cbf u0 {1,B} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 55, - label = "Cds-CtCs_Ca", - group = + label = "Cb-H_Cb-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Ct u0 {1,S} -5 C u0 {2,D} +1 *1 Cb u0 {2,B} {3,S} +2 *2 [Cb,Cbf] u0 {1,B} +3 F1s u0 {1,S} """, kinetics = None, ) entry( index = 56, - label = "Cds-CbCs_Ca", - group = + label = "Cb-H_Cb-R!H!Val7-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Cb u0 {1,S} -5 C u0 {2,D} +1 *2 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 R!H!Val7 u0 {1,[S,B]} +4 [Cb,Cbf] u0 {1,B} +5 F1s u0 {2,S} """, kinetics = None, ) entry( index = 57, - label = "Cds-COCs_Ca", - group = + label = "Cb-H_Cb-indeneNde-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 CO u0 {1,S} -5 C u0 {2,D} +1 *2 Cb u0 {2,B} {3,S} {6,B} +2 Cb u0 {1,B} {4,S} +3 C u0 {1,S} {5,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 *1 Cb u0 {1,B} {7,S} +7 F1s u0 {6,S} """, kinetics = None, ) entry( index = 58, - label = "Cds-CdCs_Ca", - group = + label = "Cb-H_Cbf-Cb-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *2 Cbf u0 {2,B} {3,B} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 [Cb,Cbf] u0 {1,B} +4 [Cb,Cbf] u0 {1,B} +5 F1s u0 {2,S} """, kinetics = None, ) entry( index = 59, - label = "Cds-C=SCs_Ca", - group = + label = "Cb-H-Ortho_Cb-C-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 CS u0 {1,S} -5 C u0 {2,D} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 C u0 {1,S} +4 [Cb,Cbf] u0 {1,B} +5 F1s u0 {2,S} """, kinetics = None, ) entry( index = 60, - label = "Cds-TwoDe_Ca", - group = + label = "Cb-H-Ortho_Cb-C-fused-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 C u0 {2,D} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 C u0 {1,S} +4 Cbf u0 {1,B} +5 F1s u0 {2,S} """, kinetics = None, ) entry( index = 61, - label = "Cds-CtCt_Ca", - group = + label = "Cb-H_Cb-H-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 C u0 {2,D} +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} +3 F1s u0 {1,S} +4 F1s u0 {2,S} """, kinetics = None, ) entry( index = 62, - label = "Cds-CtCb_Ca", - group = + label = "Cb-H-Meta_Cb-H-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 Cb u0 {1,S} -5 C u0 {2,D} +1 *2 Cb u0 {2,B} {3,B} {4,S} +2 *1 Cb u0 {1,B} {6,S} +3 [Cb,Cbf] u0 {1,B} {5,S} +4 F1s u0 {1,S} +5 R!H!Val7 u0 {3,S} +6 F1s u0 {2,S} """, kinetics = None, ) entry( index = 63, - label = "Cds-CtCO_Ca", - group = + label = "Cb-H-Para_Cb-H-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 CO u0 {1,S} -5 C u0 {2,D} +1 *2 Cb u0 {2,B} {3,B} {5,S} +2 [Cb,Cbf] u0 {1,B} {4,B} +3 *1 Cb u0 {1,B} {6,S} +4 [Cb,Cbf] u0 {2,B} {7,S} +5 F1s u0 {1,S} +6 F1s u0 {3,S} +7 R!H!Val7 u0 {4,S} """, kinetics = None, ) entry( index = 64, - label = "Cds-CbCb_Ca", - group = + label = "Cb-H-Para_Cb-H-fused-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 Cb u0 {1,S} -5 C u0 {2,D} +1 Cbf u0 {2,B} {3,B} {9,B} +2 *1 Cb u0 {1,B} {4,B} {7,S} +3 Cbf u0 {1,B} {5,B} {8,B} +4 *2 Cb u0 {2,B} {6,B} {11,S} +5 Cb u0 {3,B} {6,B} {10,S} +6 Cb u0 {4,B} {5,B} +7 F1s u0 {2,S} +8 Cb u0 {3,B} +9 Cb u0 {1,B} +10 R!H!Val7 u0 {5,S} +11 F1s u0 {4,S} """, kinetics = None, ) entry( index = 65, - label = "Cds-CbCO_Ca", - group = + label = "Cb-H_Cb-H_o_ketene-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 CO u0 {1,S} -5 C u0 {2,D} +1 *1 Cb u0 {2,B} {4,B} {6,S} +2 Cb u0 {1,B} {3,S} +3 Cd u0 {2,S} {5,D} +4 *2 Cb u0 {1,B} {7,S} +5 Cdd u0 {3,D} {8,D} +6 F1s u0 {1,S} +7 F1s u0 {4,S} +8 O u0 {5,D} """, kinetics = None, ) entry( index = 66, - label = "Cds-COCO_Ca", - group = + label = "Cb-H_Cb-CbfH-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 CO u0 {1,S} -5 C u0 {2,D} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 F1s u0 {1,S} +4 Cbf u0 {1,B} +5 F1s u0 {2,S} """, kinetics = None, ) entry( index = 67, - label = "Cds-CdCt_Ca", - group = + label = "Cb-H_Cb-H-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} +3 F1s u0 {1,S} +4 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 68, - label = "Cds-CdCb_Ca", - group = + label = "Cb-H_Cb-H_o_ketene-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *1 Cb u0 {2,B} {4,B} {6,S} +2 Cb u0 {1,B} {3,S} +3 Cd u0 {2,S} {5,D} +4 *2 Cb u0 {1,B} {7,S} +5 Cdd u0 {3,D} {8,D} +6 F1s u0 {1,S} +7 Cl1s u0 {4,S} +8 O u0 {5,D} """, kinetics = None, ) entry( index = 69, - label = "Cds-CdCO_Ca", - group = + label = "Cb-H_Cb-CbfH-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 CO u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 Cl1s u0 {1,S} +4 Cbf u0 {1,B} +5 F1s u0 {2,S} """, kinetics = None, ) entry( index = 70, - label = "Cds-CtC=S_Ca", - group = + label = "Cb-H_Cb-H-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 CS u0 {1,S} -5 C u0 {2,D} +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} +3 F1s u0 {1,S} +4 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 71, - label = "Cds-CbC=S_Ca", - group = + label = "Cb-H_Cb-H_o_ketene-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 CS u0 {1,S} -5 C u0 {2,D} +1 *1 Cb u0 {2,B} {4,B} {6,S} +2 Cb u0 {1,B} {3,S} +3 Cd u0 {2,S} {5,D} +4 *2 Cb u0 {1,B} {7,S} +5 Cdd u0 {3,D} {8,D} +6 F1s u0 {1,S} +7 Br1s u0 {4,S} +8 O u0 {5,D} """, kinetics = None, ) entry( index = 72, - label = "Cds-COC=S_Ca", - group = + label = "Cb-H_Cb-CbfH-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 CS u0 {1,S} -5 C u0 {2,D} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 Br1s u0 {1,S} +4 Cbf u0 {1,B} +5 F1s u0 {2,S} """, kinetics = None, ) entry( index = 73, - label = "Cds-CdCd_Ca", - group = + label = "Cb-H-Meta_Cb-H-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 C u0 {2,D} -6 C u0 {3,D} -7 C u0 {4,D} +1 *2 Cb u0 {2,B} {3,B} {4,S} +2 *1 Cb u0 {1,B} {6,S} +3 [Cb,Cbf] u0 {1,B} {5,S} +4 H u0 {1,S} +5 R!H!Val7 u0 {3,S} +6 F1s u0 {2,S} """, kinetics = None, ) entry( index = 74, - label = "Cds-CdC=S_Ca", - group = + label = "Cb-H-Para_Cb-H-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 CS u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *2 Cb u0 {2,B} {3,B} {5,S} +2 [Cb,Cbf] u0 {1,B} {4,B} +3 *1 Cb u0 {1,B} {6,S} +4 [Cb,Cbf] u0 {2,B} {7,S} +5 H u0 {1,S} +6 F1s u0 {3,S} +7 R!H!Val7 u0 {4,S} """, kinetics = None, ) entry( index = 75, - label = "Cds-C=SC=S_Ca", - group = + label = "Cb-H-Para_Cb-H-fused-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 CS u0 {1,S} -4 CS u0 {1,S} -5 C u0 {2,D} +1 Cbf u0 {2,B} {3,B} {9,B} +2 *1 Cb u0 {1,B} {4,B} {7,S} +3 Cbf u0 {1,B} {5,B} {8,B} +4 *2 Cb u0 {2,B} {6,B} {11,S} +5 Cb u0 {3,B} {6,B} {10,S} +6 Cb u0 {4,B} {5,B} +7 F1s u0 {2,S} +8 Cb u0 {3,B} +9 Cb u0 {1,B} +10 R!H!Val7 u0 {5,S} +11 H u0 {4,S} """, kinetics = None, ) entry( index = 76, - label = "Cds_Ck", - group = + label = "Cb-H_Cb-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 R ux {1,S} -4 R ux {1,S} -5 O2d u0 {2,D} +1 *1 Cb u0 {2,B} {3,S} +2 *2 [Cb,Cbf] u0 {1,B} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 77, - label = "Cds-HH_Ck", - group = + label = "Cb-H_Cb-R!H!Val7-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2d u0 {2,D} +1 *2 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 R!H!Val7 u0 {1,[S,B]} +4 [Cb,Cbf] u0 {1,B} +5 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 78, - label = "Cds-CsH_Ck", - group = + label = "Cb-H_Cb-indeneNde-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 Cs u0 {1,S} -5 O2d u0 {2,D} +1 *2 Cb u0 {2,B} {3,S} {6,B} +2 Cb u0 {1,B} {4,S} +3 C u0 {1,S} {5,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 *1 Cb u0 {1,B} {7,S} +7 Cl1s u0 {6,S} """, kinetics = None, ) entry( index = 79, - label = "Cds-CsCs_Ck", - group = + label = "Cb-H_Cbf-Cb-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2d u0 {2,D} +1 *2 Cbf u0 {2,B} {3,B} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 [Cb,Cbf] u0 {1,B} +4 [Cb,Cbf] u0 {1,B} +5 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 80, - label = "Cds-OneDeH_Ck", - group = + label = "Cb-H-Ortho_Cb-C-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 O2d u0 {2,D} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 C u0 {1,S} +4 [Cb,Cbf] u0 {1,B} +5 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 81, - label = "Cds-OneDeCs_Ck", - group = + label = "Cb-H-Ortho_Cb-C-fused-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 O2d u0 {2,D} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 C u0 {1,S} +4 Cbf u0 {1,B} +5 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 82, - label = "Cds-TwoDe_Ck", - group = + label = "Cb-H_Cb-H-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 O2d u0 {2,D} +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 83, - label = "Cdd_Cds", - group = + label = "Cb-H-Meta_Cb-H-ClCl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cdd u0 {1,D} -3 R u0 {1,S} -4 R u0 {1,S} +1 *2 Cb u0 {2,B} {3,B} {4,S} +2 *1 Cb u0 {1,B} {6,S} +3 [Cb,Cbf] u0 {1,B} {5,S} +4 Cl1s u0 {1,S} +5 R!H!Val7 u0 {3,S} +6 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 84, - label = "Ca_Cds", - group = + label = "Cb-H-Para_Cb-H-ClCl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cdd u0 {1,D} {5,D} -3 R u0 {1,S} -4 R u0 {1,S} -5 C u0 {2,D} +1 *2 Cb u0 {2,B} {3,B} {5,S} +2 [Cb,Cbf] u0 {1,B} {4,B} +3 *1 Cb u0 {1,B} {6,S} +4 [Cb,Cbf] u0 {2,B} {7,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {3,S} +7 R!H!Val7 u0 {4,S} """, kinetics = None, ) entry( index = 85, - label = "Ca_Cds-HH", - group = + label = "Cb-H-Para_Cb-H-fused-ClCl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 Cbf u0 {2,B} {3,B} {9,B} +2 *1 Cb u0 {1,B} {4,B} {7,S} +3 Cbf u0 {1,B} {5,B} {8,B} +4 *2 Cb u0 {2,B} {6,B} {11,S} +5 Cb u0 {3,B} {6,B} {10,S} +6 Cb u0 {4,B} {5,B} +7 Cl1s u0 {2,S} +8 Cb u0 {3,B} +9 Cb u0 {1,B} +10 R!H!Val7 u0 {5,S} +11 Cl1s u0 {4,S} """, kinetics = None, ) entry( index = 86, - label = "Ca-Cdd_Cds-HH", - group = + label = "Cb-H_Cb-H_o_ketene-ClCl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cdd u0 {2,D} +1 *1 Cb u0 {2,B} {4,B} {6,S} +2 Cb u0 {1,B} {3,S} +3 Cd u0 {2,S} {5,D} +4 *2 Cb u0 {1,B} {7,S} +5 Cdd u0 {3,D} {8,D} +6 Cl1s u0 {1,S} +7 Cl1s u0 {4,S} +8 O u0 {5,D} """, kinetics = None, ) entry( index = 87, - label = "Ca_Cds-CsH", - group = + label = "Cb-H_Cb-CbfH-ClCl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 Cl1s u0 {1,S} +4 Cbf u0 {1,B} +5 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 88, - label = "Ca_Cds-CsCs", - group = + label = "Cb-H_Cb-H-ClBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 89, - label = "Ca_Cds-OneDeH", - group = + label = "Cb-H_Cb-H_o_ketene-ClBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cdd u0 {1,D} {5,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *1 Cb u0 {2,B} {4,B} {6,S} +2 Cb u0 {1,B} {3,S} +3 Cd u0 {2,S} {5,D} +4 *2 Cb u0 {1,B} {7,S} +5 Cdd u0 {3,D} {8,D} +6 Cl1s u0 {1,S} +7 Br1s u0 {4,S} +8 O u0 {5,D} """, kinetics = None, ) entry( index = 90, - label = "Ca_Cds-CtH", - group = + label = "Cb-H_Cb-CbfH-ClBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Ct u0 {2,S} -5 H u0 {2,S} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 Br1s u0 {1,S} +4 Cbf u0 {1,B} +5 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 91, - label = "Ca_Cds-CbH", - group = + label = "Cb-H-Meta_Cb-H-HCl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cb u0 {2,S} -5 H u0 {2,S} +1 *2 Cb u0 {2,B} {3,B} {4,S} +2 *1 Cb u0 {1,B} {6,S} +3 [Cb,Cbf] u0 {1,B} {5,S} +4 H u0 {1,S} +5 R!H!Val7 u0 {3,S} +6 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 92, - label = "Ca_Cds-COH", - group = + label = "Cb-H-Meta_Cb-H-FCl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 CO u0 {2,S} -5 H u0 {2,S} +1 *2 Cb u0 {2,B} {3,B} {4,S} +2 *1 Cb u0 {1,B} {6,S} +3 [Cb,Cbf] u0 {1,B} {5,S} +4 F1s u0 {1,S} +5 R!H!Val7 u0 {3,S} +6 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 93, - label = "Ca_Cds-CdH", - group = + label = "Cb-H-Para_Cb-H-HCl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 H u0 {2,S} -6 C u0 {4,D} +1 *2 Cb u0 {2,B} {3,B} {5,S} +2 [Cb,Cbf] u0 {1,B} {4,B} +3 *1 Cb u0 {1,B} {6,S} +4 [Cb,Cbf] u0 {2,B} {7,S} +5 H u0 {1,S} +6 Cl1s u0 {3,S} +7 R!H!Val7 u0 {4,S} """, kinetics = None, ) entry( index = 94, - label = "Ca_Cds-C=SH", - group = + label = "Cb-H-Para_Cb-H-fused-HCl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 CS u0 {2,S} -5 H u0 {2,S} +1 Cbf u0 {2,B} {3,B} {9,B} +2 *1 Cb u0 {1,B} {4,B} {7,S} +3 Cbf u0 {1,B} {5,B} {8,B} +4 *2 Cb u0 {2,B} {6,B} {11,S} +5 Cb u0 {3,B} {6,B} {10,S} +6 Cb u0 {4,B} {5,B} +7 Cl1s u0 {2,S} +8 Cb u0 {3,B} +9 Cb u0 {1,B} +10 R!H!Val7 u0 {5,S} +11 H u0 {4,S} """, kinetics = None, ) entry( index = 95, - label = "Ca_Cds-OneDeCs", - group = + label = "Cb-H-Para_Cb-H-FCl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cdd u0 {1,D} {5,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *2 Cb u0 {2,B} {3,B} {5,S} +2 [Cb,Cbf] u0 {1,B} {4,B} +3 *1 Cb u0 {1,B} {6,S} +4 [Cb,Cbf] u0 {2,B} {7,S} +5 F1s u0 {1,S} +6 Cl1s u0 {3,S} +7 R!H!Val7 u0 {4,S} """, kinetics = None, ) entry( index = 96, - label = "Ca_Cds-CtCs", - group = + label = "Cb-H-Para_Cb-H-fused-FCl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Ct u0 {2,S} -5 Cs u0 {2,S} +1 Cbf u0 {2,B} {3,B} {9,B} +2 *1 Cb u0 {1,B} {4,B} {7,S} +3 Cbf u0 {1,B} {5,B} {8,B} +4 *2 Cb u0 {2,B} {6,B} {11,S} +5 Cb u0 {3,B} {6,B} {10,S} +6 Cb u0 {4,B} {5,B} +7 Cl1s u0 {2,S} +8 Cb u0 {3,B} +9 Cb u0 {1,B} +10 R!H!Val7 u0 {5,S} +11 F1s u0 {4,S} """, kinetics = None, ) entry( index = 97, - label = "Ca_Cds-CbCs", - group = + label = "Cb-H_Cb-Br", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cb u0 {2,S} -5 Cs u0 {2,S} +1 *1 Cb u0 {2,B} {3,S} +2 *2 [Cb,Cbf] u0 {1,B} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 98, - label = "Ca_Cds-COCs", - group = + label = "Cb-H_Cb-R!H!Val7-Br", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 CO u0 {2,S} -5 Cs u0 {2,S} +1 *2 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 R!H!Val7 u0 {1,[S,B]} +4 [Cb,Cbf] u0 {1,B} +5 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 99, - label = "Ca_Cds-CdCs", - group = + label = "Cb-H_Cb-indeneNde-Br", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cs u0 {2,S} -6 C u0 {4,D} +1 *2 Cb u0 {2,B} {3,S} {6,B} +2 Cb u0 {1,B} {4,S} +3 C u0 {1,S} {5,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 *1 Cb u0 {1,B} {7,S} +7 Br1s u0 {6,S} """, kinetics = None, ) entry( index = 100, - label = "Ca_Cds-C=SCs", - group = + label = "Cb-H_Cbf-Cb-Br", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 CS u0 {2,S} -5 Cs u0 {2,S} +1 *2 Cbf u0 {2,B} {3,B} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 [Cb,Cbf] u0 {1,B} +4 [Cb,Cbf] u0 {1,B} +5 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 101, - label = "Ca_Cds-TwoDe", - group = + label = "Cb-H-Ortho_Cb-C-Br", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cdd u0 {1,D} {5,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 C u0 {2,D} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 C u0 {1,S} +4 [Cb,Cbf] u0 {1,B} +5 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 102, - label = "Ca_Cds-CtCt", - group = + label = "Cb-H-Ortho_Cb-C-fused-Br", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Ct u0 {2,S} -5 Ct u0 {2,S} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 C u0 {1,S} +4 Cbf u0 {1,B} +5 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 103, - label = "Ca_Cds-CtCb", - group = + label = "Cb-H_Cb-H-BrBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Ct u0 {2,S} -5 Cb u0 {2,S} +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} +3 Br1s u0 {1,S} +4 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 104, - label = "Ca_Cds-CtCO", - group = + label = "Cb-H-Meta_Cb-H-BrBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Ct u0 {2,S} -5 CO u0 {2,S} +1 *2 Cb u0 {2,B} {3,B} {4,S} +2 *1 Cb u0 {1,B} {6,S} +3 [Cb,Cbf] u0 {1,B} {5,S} +4 Br1s u0 {1,S} +5 R!H!Val7 u0 {3,S} +6 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 105, - label = "Ca_Cds-CbCb", - group = + label = "Cb-H-Para_Cb-H-BrBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cb u0 {2,S} -5 Cb u0 {2,S} +1 *2 Cb u0 {2,B} {3,B} {5,S} +2 [Cb,Cbf] u0 {1,B} {4,B} +3 *1 Cb u0 {1,B} {6,S} +4 [Cb,Cbf] u0 {2,B} {7,S} +5 Br1s u0 {1,S} +6 Br1s u0 {3,S} +7 R!H!Val7 u0 {4,S} """, kinetics = None, ) entry( index = 106, - label = "Ca_Cds-CbCO", - group = + label = "Cb-H-Para_Cb-H-fused-BrBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cb u0 {2,S} -5 CO u0 {2,S} +1 Cbf u0 {2,B} {3,B} {9,B} +2 *1 Cb u0 {1,B} {4,B} {7,S} +3 Cbf u0 {1,B} {5,B} {8,B} +4 *2 Cb u0 {2,B} {6,B} {11,S} +5 Cb u0 {3,B} {6,B} {10,S} +6 Cb u0 {4,B} {5,B} +7 Br1s u0 {2,S} +8 Cb u0 {3,B} +9 Cb u0 {1,B} +10 R!H!Val7 u0 {5,S} +11 Br1s u0 {4,S} """, kinetics = None, ) entry( index = 107, - label = "Ca_Cds-COCO", - group = + label = "Cb-H_Cb-H_o_ketene-BrBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 CO u0 {2,S} -5 CO u0 {2,S} +1 *1 Cb u0 {2,B} {4,B} {6,S} +2 Cb u0 {1,B} {3,S} +3 Cd u0 {2,S} {5,D} +4 *2 Cb u0 {1,B} {7,S} +5 Cdd u0 {3,D} {8,D} +6 Br1s u0 {1,S} +7 Br1s u0 {4,S} +8 O u0 {5,D} """, kinetics = None, ) entry( index = 108, - label = "Ca_Cds-CdCt", - group = + label = "Cb-H_Cb-CbfH-BrBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Ct u0 {2,S} -6 C u0 {4,D} +1 *2 Cb u0 {2,B} {3,S} {4,B} +2 *1 Cb u0 {1,B} {5,S} +3 Br1s u0 {1,S} +4 Cbf u0 {1,B} +5 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 109, - label = "Ca_Cds-CdCb", - group = + label = "Cb-H-Meta_Cb-H-HBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cb u0 {2,S} -6 C u0 {4,D} +1 *2 Cb u0 {2,B} {3,B} {4,S} +2 *1 Cb u0 {1,B} {6,S} +3 [Cb,Cbf] u0 {1,B} {5,S} +4 H u0 {1,S} +5 R!H!Val7 u0 {3,S} +6 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 110, - label = "Ca_Cds-CdCO", - group = + label = "Cb-H-Meta_Cb-H-FBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 CO u0 {2,S} -6 C u0 {4,D} +1 *2 Cb u0 {2,B} {3,B} {4,S} +2 *1 Cb u0 {1,B} {6,S} +3 [Cb,Cbf] u0 {1,B} {5,S} +4 F1s u0 {1,S} +5 R!H!Val7 u0 {3,S} +6 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 111, - label = "Ca_Cds-CtC=S", - group = + label = "Cb-H-Meta_Cb-H-ClBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Ct u0 {2,S} -5 CS u0 {2,S} +1 *2 Cb u0 {2,B} {3,B} {4,S} +2 *1 Cb u0 {1,B} {6,S} +3 [Cb,Cbf] u0 {1,B} {5,S} +4 Cl1s u0 {1,S} +5 R!H!Val7 u0 {3,S} +6 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 112, - label = "Ca_Cds-CbC=S", - group = + label = "Cb-H-Para_Cb-H-HBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cb u0 {2,S} -5 CS u0 {2,S} +1 *2 Cb u0 {2,B} {3,B} {5,S} +2 [Cb,Cbf] u0 {1,B} {4,B} +3 *1 Cb u0 {1,B} {6,S} +4 [Cb,Cbf] u0 {2,B} {7,S} +5 H u0 {1,S} +6 Br1s u0 {3,S} +7 R!H!Val7 u0 {4,S} """, kinetics = None, ) entry( index = 113, - label = "Ca_Cds-COC=S", - group = + label = "Cb-H-Para_Cb-H-fused-HBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 CO u0 {2,S} -5 CS u0 {2,S} +1 Cbf u0 {2,B} {3,B} {9,B} +2 *1 Cb u0 {1,B} {4,B} {7,S} +3 Cbf u0 {1,B} {5,B} {8,B} +4 *2 Cb u0 {2,B} {6,B} {11,S} +5 Cb u0 {3,B} {6,B} {10,S} +6 Cb u0 {4,B} {5,B} +7 Br1s u0 {2,S} +8 Cb u0 {3,B} +9 Cb u0 {1,B} +10 R!H!Val7 u0 {5,S} +11 H u0 {4,S} """, kinetics = None, ) entry( index = 114, - label = "Ca_Cds-CdCd", - group = + label = "Cb-H-Para_Cb-H-FBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cd u0 {2,S} {7,D} -6 C u0 {4,D} -7 C u0 {5,D} +1 *2 Cb u0 {2,B} {3,B} {5,S} +2 [Cb,Cbf] u0 {1,B} {4,B} +3 *1 Cb u0 {1,B} {6,S} +4 [Cb,Cbf] u0 {2,B} {7,S} +5 F1s u0 {1,S} +6 Br1s u0 {3,S} +7 R!H!Val7 u0 {4,S} """, kinetics = None, ) entry( index = 115, - label = "Ca_Cds-CdCdCdCdCd_cycle", - group = + label = "Cb-H-Para_Cb-H-fused-FBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cd u0 {2,S} {7,D} {9,S} -6 Cd u0 {4,D} {8,S} -7 C u0 {5,D} -8 Cd u0 {6,S} {9,D} -9 Cd u0 {5,S} {8,D} +1 Cbf u0 {2,B} {3,B} {9,B} +2 *1 Cb u0 {1,B} {4,B} {7,S} +3 Cbf u0 {1,B} {5,B} {8,B} +4 *2 Cb u0 {2,B} {6,B} {11,S} +5 Cb u0 {3,B} {6,B} {10,S} +6 Cb u0 {4,B} {5,B} +7 Br1s u0 {2,S} +8 Cb u0 {3,B} +9 Cb u0 {1,B} +10 R!H!Val7 u0 {5,S} +11 F1s u0 {4,S} """, kinetics = None, ) entry( index = 116, - label = "Ca_Cds-CdC=S", - group = + label = "Cb-H-Para_Cb-H-ClBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 CS u0 {2,S} -6 C u0 {4,D} +1 *2 Cb u0 {2,B} {3,B} {5,S} +2 [Cb,Cbf] u0 {1,B} {4,B} +3 *1 Cb u0 {1,B} {6,S} +4 [Cb,Cbf] u0 {2,B} {7,S} +5 Cl1s u0 {1,S} +6 Br1s u0 {3,S} +7 R!H!Val7 u0 {4,S} """, kinetics = None, ) entry( index = 117, - label = "Ca_Cds-C=SC=S", - group = + label = "Cb-H-Para_Cb-H-fused-ClBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 CS u0 {2,S} -5 CS u0 {2,S} +1 Cbf u0 {2,B} {3,B} {9,B} +2 *1 Cb u0 {1,B} {4,B} {7,S} +3 Cbf u0 {1,B} {5,B} {8,B} +4 *2 Cb u0 {2,B} {6,B} {11,S} +5 Cb u0 {3,B} {6,B} {10,S} +6 Cb u0 {4,B} {5,B} +7 Br1s u0 {2,S} +8 Cb u0 {3,B} +9 Cb u0 {1,B} +10 R!H!Val7 u0 {5,S} +11 Cl1s u0 {4,S} """, kinetics = None, ) entry( index = 118, - label = "Ck_Cds", - group = + label = "Cd_R", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 R u0 {2,S} -5 R u0 {2,S} +1 *1 C u0 {2,D} +2 *2 R!H!Val7 u0 {1,D} """, kinetics = None, ) entry( index = 119, - label = "Ck_Cds-HH", - group = + label = "Cdd_Od", + group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 H u0 {2,S} -5 H u0 {2,S} +2 *2 O2d u0 {1,D} +3 R!H!Val7 u0 {1,D} """, kinetics = None, ) entry( index = 120, - label = "Ck_Cds-CsH", - group = + label = "CO2", + group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} +2 *2 O2d u0 {1,D} 3 O2d u0 {1,D} -4 Cs u0 {2,S} -5 H u0 {2,S} """, kinetics = None, ) entry( index = 121, - label = "Ck_Cds-CsCs", - group = + label = "Ck_O", + group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cs u0 {2,S} -5 Cs u0 {2,S} +2 *2 O2d u0 {1,D} +3 C u0 {1,D} """, kinetics = None, ) entry( index = 122, - label = "Ck_Cds-OneDeH", - group = + label = "C=S_O", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 H u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 O2d u0 {1,D} +3 S u0 {1,D} """, kinetics = None, ) entry( index = 123, - label = "Ck_Cds-CtH", - group = + label = "Cdd_Od-N3d", + group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Ct u0 {2,S} -5 H u0 {2,S} +2 *2 O2d u0 {1,D} +3 N3d u0 {1,D} """, kinetics = None, ) entry( index = 124, - label = "Ck_Cds-CbH", - group = + label = "CO_O", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cb u0 {2,S} -5 H u0 {2,S} +1 *1 CO u0 {2,D} +2 *2 O2d u0 {1,D} """, kinetics = None, ) entry( index = 125, - label = "Ck_Cds-COH", - group = + label = "CO-/H_or_Val7/H_or_Val7/O", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CO u0 {2,S} -5 H u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 126, - label = "Ck_Cds-CdH", - group = + label = "CO-HH_O", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 H u0 {2,S} -6 C u0 {4,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 127, - label = "Ck_Cds-C=SH", - group = + label = "CO-HH_O-HF", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CS u0 {2,S} -5 H u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 128, - label = "Ck_Cds-OneDeCs", - group = + label = "CO-HH_O-HCl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 Cs u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 129, - label = "Ck_Cds-CtCs", - group = + label = "CO-HH_O-HBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Ct u0 {2,S} -5 Cs u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 130, - label = "Ck_Cds-CbCs", - group = + label = "CO-HH_O-FF", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cb u0 {2,S} -5 Cs u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 F1s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 131, - label = "Ck_Cds-COCs", - group = + label = "CO-HH_O-FCl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CO u0 {2,S} -5 Cs u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 132, - label = "Ck_Cds-CdCs", - group = + label = "CO-HH_O-FBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cs u0 {2,S} -6 C u0 {4,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 133, - label = "Ck_Cds-C=SCs", - group = + label = "CO-HH_O-ClCl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CS u0 {2,S} -5 Cs u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 134, - label = "Ck_Cds-TwoDe", - group = + label = "CO-HH_O-ClBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 135, - label = "Ck_Cds-CtCt", - group = + label = "CO-HH_O-BrBr", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Ct u0 {2,S} -5 Ct u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 136, - label = "Ck_Cds-CtCb", - group = + label = "CO-Nd/H_or_Val7/O", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Ct u0 {2,S} -5 Cb u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 [H,Val7] u0 {1,S} +4 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( index = 137, - label = "Ck_Cds-CtCO", - group = + label = "CO-NdH_O", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Ct u0 {2,S} -5 CO u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} +4 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( index = 138, - label = "Ck_Cds-CbCb", - group = + label = "CO-CsH_O", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cb u0 {2,S} -5 Cb u0 {2,S} -""", +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} +4 Cs u0 {1,S} +""", kinetics = None, ) entry( index = 139, - label = "Ck_Cds-CbCO", - group = + label = "CO-NdH_O-F", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cb u0 {2,S} -5 CO u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 F1s u0 {1,S} +4 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( index = 140, - label = "Ck_Cds-COCO", - group = + label = "CO-CsH_O-F", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CO u0 {2,S} -5 CO u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 F1s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 141, - label = "Ck_Cds-CdCt", - group = + label = "CO-NdH_O-Cl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Ct u0 {2,S} -6 C u0 {4,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 Cl1s u0 {1,S} +4 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( index = 142, - label = "Ck_Cds-CdCb", - group = + label = "CO-CsH_O-Cl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cb u0 {2,S} -6 C u0 {4,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 143, - label = "Ck_Cds-CdCO", - group = + label = "CO-NdH_O-Br", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 CO u0 {2,S} -6 C u0 {4,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 Br1s u0 {1,S} +4 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( index = 144, - label = "Ck_Cds-CtC=S", - group = + label = "CO-CsH_O-Br", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Ct u0 {2,S} -5 CS u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 145, - label = "Ck_Cds-CbC=S", - group = + label = "CO-De/H_or_Val7/O", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cb u0 {2,S} -5 CS u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 [H,Val7] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( index = 146, - label = "Ck_Cds-COC=S", - group = + label = "CO-DeH_O", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CO u0 {2,S} -5 CS u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( index = 147, - label = "Ck_Cds-CdCd", - group = + label = "CO-CdH_O", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cd u0 {2,S} {7,D} -6 C u0 {4,D} -7 C u0 {5,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} +4 Cd u0 {1,S} """, kinetics = None, ) entry( index = 148, - label = "Ck_Cds-CdC=S", - group = + label = "CO-CtH_O", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 CS u0 {2,S} -6 C u0 {4,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( index = 149, - label = "Ck_Cds-C=SC=S", - group = + label = "CO-DeH_O-F", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CS u0 {2,S} -5 CS u0 {2,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 F1s u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( index = 150, - label = "Cdd_Cdd", - group = + label = "CO-CdH_O-F", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 R!H u0 {1,D} -4 R!H u0 {2,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 F1s u0 {1,S} +4 Cd u0 {1,S} """, kinetics = None, ) entry( index = 151, - label = "Ca_Ca", - group = + label = "CO-CtH_O-F", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 C u0 {1,D} -4 C u0 {2,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 F1s u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( index = 152, - label = "Ca-Cb_Ca-Cb_cyc6", - group = + label = "CO-DeH_O-Cl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 Cd u0 {1,D} {5,S} -4 Cd u0 {2,D} {6,S} -5 Cb u0 {3,S} {6,B} -6 Cb u0 {4,S} {5,B} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 Cl1s u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( index = 153, - label = "Ck_Ck", - group = + label = "CO-CdH_O-Cl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 O2d u0 {1,D} -4 O2d u0 {2,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 Cl1s u0 {1,S} +4 Cd u0 {1,S} """, kinetics = None, ) entry( index = 154, - label = "Ca_Ck", - group = + label = "CO-CtH_O-Cl", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 C u0 {1,D} -4 O2d u0 {2,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 Cl1s u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( index = 155, - label = "Ck_Ca", - group = + label = "CO-DeH_O-Br", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 O2d u0 {1,D} -4 C u0 {2,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 Br1s u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( index = 156, - label = "Cds_Sd", - group = + label = "CO-CdH_O-Br", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 R ux {1,S} -4 R ux {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 Br1s u0 {1,S} +4 Cd u0 {1,S} """, kinetics = None, ) entry( index = 157, - label = "Cds-HH_Sd", - group = + label = "CO-CtH_O-Br", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( index = 158, - label = "Cds-CsH_Sd", - group = + label = "CO-NdNd_O", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 [Cs,O2s,S2s] u0 {1,S} +4 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( index = 159, - label = "Cds-CsCs_Sd", - group = + label = "CO-CsCs_O", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -2251,5598 +2344,5135 @@ entry( index = 160, - label = "Cds-OsH_Sd", - group = + label = "CO-DeNd_O", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 O2s u0 {1,S} -4 H u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 [Cs,O2s,S2s] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( index = 161, - label = "Cds-OsCs_Sd", - group = + label = "CO-CdCs_O", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 O2s u0 {1,S} -4 Cs u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 Cs u0 {1,S} +4 Cd u0 {1,S} """, kinetics = None, ) entry( index = 162, - label = "Cds-SsH_Sd", - group = + label = "CO-CtCs_O", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 S2s u0 {1,S} -4 H u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 Cs u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( index = 163, - label = "Cds-SsCs_Sd", - group = + label = "CO-DeDe_O", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 S2s u0 {1,S} -4 Cs u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( index = 164, - label = "Cds-OneDeH_Sd", - group = + label = "Cdd_Sd", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 S2d u0 p2 {1,D} +3 R!H!Val7 u0 {1,D} """, kinetics = None, ) entry( index = 165, - label = "Cds-CtH_Sd", - group = + label = "Cdd-Sd_Sd", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 Cdd u0 {2,D} {3,D} 2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 H u0 {1,S} +3 S2d u0 p2 {1,D} """, kinetics = None, ) entry( index = 166, - label = "Cds-CbH_Sd", - group = + label = "Cds_Cdd", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} +3 R ux {1,S} +4 R ux {1,S} """, kinetics = None, ) entry( index = 167, - label = "Cds-COH_Sd", - group = + label = "Cds_Ca", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 R ux {1,S} +4 R ux {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 168, - label = "Cds-CdH_Sd", - group = + label = "Cds-/H_or_Val7/H_or_Val7/Ca", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 169, - label = "Cds-C=SH_Sd", - group = + label = "Cds-HH_Ca", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CS u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} 4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 170, - label = "Cds-OneDeCs_Sd", - group = + label = "Cds-HH_Ca-HF", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 171, - label = "Cds-CtCs_Sd", - group = + label = "Cds-HH_Ca-HCl", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 172, - label = "Cds-CbCs_Sd", - group = + label = "Cds-HH_Ca-HBr", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 173, - label = "Cds-COCs_Sd", - group = + label = "Cds-HH_Ca-FF", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CO u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 174, - label = "Cds-CdCs_Sd", - group = + label = "Cds-HH_Ca-FCl", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 175, - label = "Cds-C=SCs_Sd", - group = + label = "Cds-HH_Ca-FBr", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 176, - label = "Cds-TwoDe_Sd", - group = + label = "Cds-HH_Ca-ClCl", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 177, - label = "Cds-CtCt_Sd", - group = + label = "Cds-HH_Ca-ClBr", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 Ct u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 178, - label = "Cds-CtCb_Sd", - group = + label = "Cds-HH_Ca-BrBr", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 Cb u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 179, - label = "Cds-CtCO_Sd", - group = + label = "Cds-Cs/H_or_Val7/Ca", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 CO u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [H,Val7] u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 180, - label = "Cds-CbCb_Sd", - group = + label = "Cds-CsH_Ca", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 Cb u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 181, - label = "Cds-CbCO_Sd", - group = + label = "Cds-CsH_Ca-F", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 CO u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 182, - label = "Cds-COCO_Sd", - group = + label = "Cds-CsH_Ca-Cl", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CO u0 {1,S} -4 CO u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 183, - label = "Cds-CdCt_Sd", - group = + label = "Cds-CsH_Ca-Br", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ct u0 {1,S} -5 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 184, - label = "Cds-CdCb_Sd", - group = + label = "Cds-CsCs_Ca", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cb u0 {1,S} -5 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 185, - label = "Cds-CdCO_Sd", - group = + label = "Cds-OneDe/H_or_Val7/Ca", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 CO u0 {1,S} -5 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [H,Val7] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 186, - label = "Cds-CtC=S_Sd", - group = + label = "Cds-OneDeH_Ca", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 CS u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 187, - label = "Cds-CbC=S_Sd", - group = + label = "Cds-CtH_Ca", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 CS u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 188, - label = "Cds-COC=S_Sd", - group = + label = "Cds-CbH_Ca", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CO u0 {1,S} -4 CS u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 189, - label = "Cds-CdCd_Sd", - group = + label = "Cds-COH_Ca", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 C u0 {3,D} -6 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 190, - label = "Cds-CdC=S_Sd", - group = + label = "Cds-CdH_Ca", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 CS u0 {1,S} -5 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 191, - label = "Cds-C=SC=S_Sd", - group = + label = "Cds-C=SH_Ca", + group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CS u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} 4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 192, - label = "Cds_Nd", - group = + label = "Cds-OneDeH_Ca-F", + group = """ -1 *1 Cd u0 {2,D} -2 *2 N u0 {1,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 193, - label = "Cds_N3d", - group = + label = "Cds-CtH_Ca-F", + group = """ -1 *1 Cd u0 {2,D} -2 *2 N3d u0 {1,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 Ct u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 194, - label = "Cds-HH_N3d", - group = + label = "Cds-CbH_Ca-F", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 N3d u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +2 *2 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 195, - label = "Cds-NonDeH_N3d", - group = + label = "Cds-COH_Ca-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 N3d u0 {1,D} -3 H u0 {1,S} -4 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 196, - label = "Cds-NonDe2_N3d", - group = + label = "Cds-CdH_Ca-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 N3d u0 {1,D} -3 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} -4 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 F1s u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 197, - label = "Cds_Cds", - group = + label = "Cds-C=SH_Ca-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 R ux {1,S} -4 R ux {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 198, - label = "Cds-HH_Cds", - group = + label = "Cds-OneDeH_Ca-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 199, - label = "Cds-HH_Cds-HH", - group = + label = "Cds-CtH_Ca-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 Ct u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 200, - label = "Cds-HH_Cds-CsH", - group = + label = "Cds-CbH_Ca-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 201, - label = "Cds-HH_Cds-Cs\O2s/H", - group = + label = "Cds-COH_Ca-Cl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 O2s u0 {3,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 202, - label = "Cds-HH_Cds-Cs\H3/H", - group = + label = "Cds-CdH_Ca-Cl", + group = """ -1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *2 Cd u0 {1,S} {3,D} {7,S} -3 *1 Cd u0 {2,D} {8,S} {9,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cl1s u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 203, - label = "Cds-HH_Cds-CsCs", - group = + label = "Cds-C=SH_Ca-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 204, - label = "Cds-HH_Cds-OsH", - group = + label = "Cds-OneDeH_Ca-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Br1s u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 205, - label = "Cds-HH_Cds-OsCs", - group = + label = "Cds-CtH_Ca-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 206, - label = "Cds-HH_Cds-OsOs", - group = + label = "Cds-CbH_Ca-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 207, - label = "Cds-HH_Cds-SsH", - group = + label = "Cds-COH_Ca-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Br1s u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 208, - label = "Cds-HH_Cds-SsCs", - group = + label = "Cds-CdH_Ca-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Br1s u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 209, - label = "Cds-HH_Cds-SsOs", - group = + label = "Cds-C=SH_Ca-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Br1s u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 210, - label = "Cds-HH_Cds-SsSs", - group = + label = "Cds-OneDeCs_Ca", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 211, - label = "Cds-HH_Cds-OneDe", - group = + label = "Cds-CtCs_Ca", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Ct u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 212, - label = "Cds-HH_Cds-OneDeH", - group = + label = "Cds-CbCs_Ca", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 213, - label = "Cds-HH_Cds-CtH", - group = + label = "Cds-COCs_Ca", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 214, - label = "Cds-HH_Cds-CbH", - group = + label = "Cds-CdCs_Ca", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 215, - label = "Cds-HH_Cds-COH", - group = + label = "Cds-C=SCs_Ca", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 216, - label = "Cds-HH_Cds-(Cd-Cd-Cb)H", - group = + label = "Cds-TwoDe_Ca", + group = """ -1 *2 Cd u0 {2,D} {3,S} {5,S} -2 *1 Cd u0 {1,D} {6,S} {7,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {3,D} {8,S} -5 H u0 {1,S} -6 H u0 {2,S} -7 H u0 {2,S} -8 Cb u0 {4,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 217, - label = "Cds-HH_Cds-CdH", - group = + label = "Cds-CtCt_Ca", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 218, - label = "Cds-HH_Cds-C=SH", - group = + label = "Cds-CtCb_Ca", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 219, - label = "Cds-HH_Cds-OneDeCs", - group = + label = "Cds-CtCO_Ca", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 220, - label = "Cds-HH_Cds-CtCs", - group = + label = "Cds-CbCb_Ca", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 221, - label = "Cds-HH_Cds-CbCs", - group = + label = "Cds-CbCO_Ca", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 222, - label = "Cds-HH_Cds-COCs", - group = + label = "Cds-COCO_Ca", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 223, - label = "Cds-HH_Cds-CdCs", - group = + label = "Cds-CdCt_Ca", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Ct u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 224, - label = "Cds-HH_Cds-C=SCs", - group = + label = "Cds-CdCb_Ca", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cb u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 225, - label = "Cds-HH_Cds-OneDeOs", - group = + label = "Cds-CdCO_Ca", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 CO u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 226, - label = "Cds-HH_Cds-CtOs", - group = + label = "Cds-CtC=S_Ca", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 227, - label = "Cds-HH_Cds-CbOs", - group = + label = "Cds-CbC=S_Ca", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 228, - label = "Cds-HH_Cds-COOs", - group = + label = "Cds-COC=S_Ca", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} +2 *2 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 229, - label = "Cds-HH_Cds-CdOs", - group = + label = "Cds-CdCd_Ca", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 C u0 {3,D} +7 C u0 {4,D} """, kinetics = None, ) entry( index = 230, - label = "Cds-HH_Cds-C=SOs", - group = + label = "Cds-CdC=S_Ca", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 231, - label = "Cds-HH_Cds-OneDeSs", - group = + label = "Cds-C=SC=S_Ca", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 CS u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 232, - label = "Cds-HH_Cds-CtSs", - group = + label = "Cds_Ck", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +2 *2 Cdd u0 {1,D} {5,D} +3 R ux {1,S} +4 R ux {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 233, - label = "Cds-HH_Cds-CbSs", - group = + label = "Cds-/H_or_Val7/H_or_Val7/Ck", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 234, - label = "Cds-HH_Cds-COSs", - group = + label = "Cds-HH_Ck", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +2 *2 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 235, - label = "Cds-HH_Cds-CdSs", - group = + label = "Cds-HH_Ck-HF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +2 *2 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +4 F1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 236, - label = "Cds-HH_Cds-C=SSs", - group = + label = "Cds-HH_Ck-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 237, - label = "Cds-HH_Cds-TwoDe", - group = + label = "Cds-HH_Ck-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 238, - label = "Cds-HH_Cds-CtCt", - group = + label = "Cds-HH_Ck-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 239, - label = "Cds-HH_Cds-CtCb", - group = + label = "Cds-HH_Ck-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 240, - label = "Cds-HH_Cds-CtCO", - group = + label = "Cds-HH_Ck-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 241, - label = "Cds-HH_Cds-CbCb", - group = + label = "Cds-HH_Ck-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 242, - label = "Cds-HH_Cds-CbCO", - group = + label = "Cds-HH_Ck-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 243, - label = "Cds-HH_Cds-COCO", - group = + label = "Cds-HH_Ck-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 244, - label = "Cds-HH_Cds-CdCt", - group = + label = "Cds-Cs/H_or_Val7/Ck", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [H,Val7] u0 {1,S} +4 Cs u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 245, - label = "Cds-HH_Cds-CdCb", - group = + label = "Cds-CsH_Ck", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cb u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 Cs u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 246, - label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle", - group = + label = "Cds-CsH_Ck-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} {8,B} -7 Cd u0 {5,D} {8,S} -8 Cb u0 {6,B} {7,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 Cs u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 247, - label = "Cds-HH_Cds-CdCO", - group = + label = "Cds-CsH_Ck-Cl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CO u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 248, - label = "Cds-HH_Cds-CtC=S", - group = + label = "Cds-CsH_Ck-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 249, - label = "Cds-HH_Cds-CbC=S", - group = + label = "Cds-CsCs_Ck", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 250, - label = "Cds-HH_Cds-COC=S", - group = + label = "Cds-OneDe/H_or_Val7/Ck", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [H,Val7] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 251, - label = "Cds-HH_Cds-CdCd", - group = + label = "Cds-OneDeH_Ck", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 252, - label = "Cds-HH_Cds-CdCd_cyc", - group = + label = "Cds-OneDeH_Ck-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 Cd u0 {5,D} {9,S} -8 Cd u0 {6,D} {12,S} -9 Cd u0 {7,S} {10,D} -10 Cd u0 {9,D} {11,S} -11 Cd u0 {10,S} {12,D} -12 Cd u0 {8,S} {11,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 253, - label = "Cds-HH_Cds-CdC=S", - group = + label = "Cds-OneDeH_Ck-Cl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CS u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 254, - label = "Cds-HH_Cds-C=SC=S", - group = + label = "Cds-OneDeH_Ck-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Br1s u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 255, - label = "Cds-CsH_Cds", - group = + label = "Cds-OneDeCs_Ck", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 256, - label = "Cds-CsH_Cds-HH", - group = + label = "Cds-TwoDe_Ck", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 257, - label = "Cds-Cs\O2s/H_Cds-HH", - group = + label = "Cdd_Cds", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 O2s u0 {3,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( index = 258, - label = "Cds-CsH_Cds-CsH", - group = + label = "Ca_Cds", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 R u0 {1,S} +4 R u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 259, - label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6", - group = + label = "Ca_Cds-/H_or_Val7/H_or_Val7/", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} {8,S} -4 H u0 {1,S} -5 Cs u0 {2,S} {7,S} -6 H u0 {2,S} -7 Cd u0 {5,S} {8,D} -8 Cd u0 {3,S} {7,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 260, - label = "Cds-CsH_Cds-CsCs", - group = + label = "Ca_Cds-HH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 261, - label = "Cds-CsH_Cds-OsH", - group = + label = "Ca-Cdd_Cds-HH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +5 Cdd u0 {2,D} """, kinetics = None, ) entry( index = 262, - label = "Cds-CsH_Cds-OsCs", - group = + label = "Ca_Cds-HH-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 263, - label = "Cds-CsH_Cds-OsOs", - group = + label = "Ca-Cdd_Cds-HH-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Cdd u0 {2,D} """, kinetics = None, ) entry( index = 264, - label = "Cds-CsH_Cds-SsH", - group = + label = "Ca_Cds-HH-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 265, - label = "Cds-CsH_Cds-SsCs", - group = + label = "Ca-Cdd_Cds-HH-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cdd u0 {2,D} """, kinetics = None, ) entry( index = 266, - label = "Cds-CsH_Cds-SsOs", - group = + label = "Ca_Cds-HH-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 267, - label = "Cds-CsH_Cds-SsSs", - group = + label = "Ca-Cdd_Cds-HH-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 Cdd u0 {2,D} """, kinetics = None, ) entry( index = 268, - label = "Cds-CsH_Cds-OneDe", - group = + label = "Ca_Cds-HH-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 269, - label = "Cds-CsH_Cds-OneDeH", - group = + label = "Ca-Cdd_Cds-HH-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Cdd u0 {2,D} """, kinetics = None, ) entry( index = 270, - label = "Cds-CsH_Cds-CtH", - group = + label = "Ca_Cds-HH-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 271, - label = "Cds-CsH_Cds-CbH", - group = + label = "Ca-Cdd_Cds-HH-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cdd u0 {2,D} """, kinetics = None, ) entry( index = 272, - label = "Cds-CsH_Cds-COH", - group = + label = "Ca_Cds-HH-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 273, - label = "Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H", - group = + label = "Ca-Cdd_Cds-HH-FBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {7,S} -2 *1 Cd u0 {1,D} {8,S} {9,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 Cd u0 {4,S} {6,D} -6 Cd u0 {5,D} {10,S} -7 H u0 {1,S} -8 Cs u0 {2,S} -9 H u0 {2,S} -10 Cd u0 {6,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cdd u0 {2,D} """, kinetics = None, ) entry( index = 274, - label = "Cds-CsH_Cds-(Cd-Cd-Cd)H", - group = + label = "Ca_Cds-HH-ClCl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {5,S} -2 *1 Cd u0 {1,D} {6,S} {7,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {3,D} {8,S} -5 H u0 {1,S} -6 Cs u0 {2,S} -7 H u0 {2,S} -8 Cd u0 {4,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 275, - label = "Cds-CsH_Cds-Cd(Cd)H", - group = + label = "Ca-Cdd_Cds-HH-ClCl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cdd u0 {2,D} """, kinetics = None, ) entry( index = 276, - label = "Cds-CsH_Cds-CdH", - group = + label = "Ca_Cds-HH-ClBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 277, - label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5", - group = + label = "Ca-Cdd_Cds-HH-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {6,S} -2 *2 Cd u0 {1,D} {4,S} {7,S} -3 Cs u0 {1,S} {5,S} -4 Cd u0 {2,S} {5,D} -5 Cd u0 {3,S} {4,D} -6 H u0 {1,S} -7 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cdd u0 {2,D} """, kinetics = None, ) entry( index = 278, - label = "Cds-CsH_Cds-C=SH", - group = + label = "Ca_Cds-HH-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 279, - label = "Cds-CsH_Cds-OneDeCs", - group = + label = "Ca-Cdd_Cds-HH-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cdd u0 {2,D} """, kinetics = None, ) entry( index = 280, - label = "Cds-CsH_Cds-CtCs", - group = + label = "Ca_Cds-Cs/H_or_Val7/", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 [H,Val7] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 281, - label = "Cds-CsH_Cds-CbCs", - group = + label = "Ca_Cds-CsH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 282, - label = "Cds-CsH_Cds-COCs", - group = + label = "Ca_Cds-CsH-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 283, - label = "Cds-CsH_Cds-CdCs", - group = + label = "Ca_Cds-CsH-Cl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 284, - label = "Cds-CsH_Cds-C=SCs", - group = + label = "Ca_Cds-CsH-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 285, - label = "Cds-CsH_Cds-OneDeOs", - group = + label = "Ca_Cds-CsCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 286, - label = "Cds-CsH_Cds-CtOs", - group = + label = "Ca_Cds-OneDe/H_or_Val7/", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 287, - label = "Cds-CsH_Cds-CbOs", - group = + label = "Ca_Cds-OneDeH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 288, - label = "Cds-CsH_Cds-COOs", - group = + label = "Ca_Cds-CtH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 289, - label = "Cds-CsH_Cds-CdOs", - group = + label = "Ca_Cds-CbH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 290, - label = "Cds-CsH_Cds-C=SOs", - group = + label = "Ca_Cds-COH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 291, - label = "Cds-CsH_Cds-OneDeSs", - group = + label = "Ca_Cds-CdH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 292, - label = "Cds-CsH_Cds-CtSs", - group = + label = "Ca_Cds-C=SH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CS u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 293, - label = "Cds-CsH_Cds-CbSs", - group = + label = "Ca_Cds-OneDeH-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 294, - label = "Cds-CsH_Cds-COSs", - group = + label = "Ca_Cds-CtH-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 295, - label = "Cds-CsH_Cds-CdSs", - group = + label = "Ca_Cds-CbH-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 296, - label = "Cds-CsH_Cds-C=SSs", - group = + label = "Ca_Cds-COH-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 297, - label = "Cds-CsH_Cds-TwoDe", - group = + label = "Ca_Cds-CdH-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 F1s u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 298, - label = "Cds-CsH_Cds-CtCt", - group = + label = "Ca_Cds-C=SH-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CS u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 299, - label = "Cds-CsH_Cds-CtCb", - group = + label = "Ca_Cds-OneDeH-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 300, - label = "Cds-CsH_Cds-CtCO", - group = + label = "Ca_Cds-CtH-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 301, - label = "Cds-CsH_Cds-CbCb", - group = + label = "Ca_Cds-CbH-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 302, - label = "Cds-CsH_Cds-CbCO", - group = + label = "Ca_Cds-COH-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 303, - label = "Cds-CsH_Cds-COCO", - group = + label = "Ca_Cds-CdH-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cl1s u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 304, - label = "Cds-CsH_Cds-CdCt", - group = + label = "Ca_Cds-C=SH-Cl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CS u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 305, - label = "Cds-CsH_Cds-CdCb", - group = + label = "Ca_Cds-OneDeH-Br", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cb u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 306, - label = "Cds-CsH_Cds-CdCO", - group = + label = "Ca_Cds-CtH-Br", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CO u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 307, - label = "Cds-CsH_Cds-CtC=S", - group = + label = "Ca_Cds-CbH-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 308, - label = "Cds-CsH_Cds-CbC=S", - group = + label = "Ca_Cds-COH-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 309, - label = "Cds-CsH_Cds-COC=S", - group = + label = "Ca_Cds-CdH-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Br1s u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 310, - label = "Cds-CsH_Cds-CdCd", - group = + label = "Ca_Cds-C=SH-Br", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CS u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 311, - label = "Cds-CsH_Cds-CdC=S", - group = + label = "Ca_Cds-OneDeCs", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CS u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 312, - label = "Cds-CsH_Cds-C=SC=S", - group = + label = "Ca_Cds-CtCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 313, - label = "Cds-CsCs_Cds", - group = + label = "Ca_Cds-CbCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 314, - label = "Cds-CsCs_Cds-HH", - group = + label = "Ca_Cds-COCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 315, - label = "Cds-CsCs_Cds-CsH", - group = + label = "Ca_Cds-CdCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 316, - label = "Cds-CsCs_Cds-CsCs", - group = + label = "Ca_Cds-C=SCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CS u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 317, - label = "Cds-CsCs_Cds-OsH", - group = + label = "Ca_Cds-TwoDe", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 318, - label = "Cds-CsCs_Cds-OsCs", - group = + label = "Ca_Cds-CtCt", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 319, - label = "Cds-CsCs_Cds-OsOs", - group = + label = "Ca_Cds-CtCb", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 320, - label = "Cds-CsCs_Cds-SsH", - group = + label = "Ca_Cds-CtCO", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 321, - label = "Cds-CsCs_Cds-SsCs", - group = + label = "Ca_Cds-CbCb", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 322, - label = "Cds-CsCs_Cds-SsOs", - group = + label = "Ca_Cds-CbCO", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 323, - label = "Cds-CsCs_Cds-SsSs", - group = + label = "Ca_Cds-COCO", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 324, - label = "Cds-CsCs_Cds-OneDe", - group = + label = "Ca_Cds-CdCt", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Ct u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 325, - label = "Cds-CsCs_Cds-OneDeH", - group = + label = "Ca_Cds-CdCb", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cb u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 326, - label = "Cds-CsCs_Cds-CtH", - group = + label = "Ca_Cds-CdCO", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 CO u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 327, - label = "Cds-CsCs_Cds-CbH", - group = + label = "Ca_Cds-CtC=S", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 328, - label = "Cds-CsCs_Cds-COH", - group = + label = "Ca_Cds-CbC=S", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 329, - label = "Cds-CsCs_Cds-CdH", - group = + label = "Ca_Cds-COC=S", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 330, - label = "Cds-CsCs_Cds-C=SH", - group = + label = "Ca_Cds-CdCd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 C u0 {3,D} +7 C u0 {4,D} """, kinetics = None, ) entry( index = 331, - label = "Cds-CsCs_Cds-OneDeCs", - group = + label = "Ca_Cds-CdCdCdCdCd_cycle", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,S} {3,S} {5,D} +2 Cd u0 {1,S} {4,S} {8,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {2,S} {7,D} +5 *1 Cdd u0 {1,D} {9,D} +6 Cd u0 {3,D} {7,S} +7 Cd u0 {4,D} {6,S} +8 C u0 {2,D} +9 C u0 {5,D} """, kinetics = None, ) entry( index = 332, - label = "Cds-CsCs_Cds-CtCs", - group = + label = "Ca_Cds-CdC=S", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 333, - label = "Cds-CsCs_Cds-CbCs", - group = + label = "Ca_Cds-C=SC=S", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CS u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 334, - label = "Cds-CsCs_Cds-COCs", - group = + label = "Ck_Cds", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 R u0 {1,S} +4 R u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 335, - label = "Cds-CsCs_Cds-CdCs", - group = + label = "Ck_Cds-/H_or_Val7/H_or_Val7/", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 336, - label = "Cds-CsCs_Cds-C=SCs", - group = + label = "Ck_Cds-HH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 337, - label = "Cds-CsCs_Cds-OneDeOs", - group = + label = "Ck_Cds-HH-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 338, - label = "Cds-CsCs_Cds-CtOs", - group = + label = "Ck_Cds-HH-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 339, - label = "Cds-CsCs_Cds-CbOs", - group = + label = "Ck_Cds-HH-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 340, - label = "Cds-CsCs_Cds-COOs", - group = + label = "Ck_Cds-HH-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 341, - label = "Cds-CsCs_Cds-CdOs", - group = + label = "Ck_Cds-HH-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 342, - label = "Cds-CsCs_Cds-C=SOs", - group = + label = "Ck_Cds-HH-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 343, - label = "Cds-CsCs_Cds-OneDeSs", - group = + label = "Ck_Cds-HH-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 344, - label = "Cds-CsCs_Cds-CtSs", - group = + label = "Ck_Cds-HH-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 345, - label = "Cds-CsCs_Cds-CbSs", - group = + label = "Ck_Cds-HH-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 346, - label = "Cds-CsCs_Cds-COSs", - group = + label = "Ck_Cds-Cs/H_or_Val7/", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 [H,Val7] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 347, - label = "Cds-CsCs_Cds-CdSs", - group = + label = "Ck_Cds-CsH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +4 H u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 348, - label = "Cds-CsCs_Cds-C=SSs", - group = + label = "Ck_Cds-CsH-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +4 F1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 349, - label = "Cds-CsCs_Cds-TwoDe", - group = + label = "Ck_Cds-CsH-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 350, - label = "Cds-CsCs_Cds-CtCt", - group = + label = "Ck_Cds-CsH-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 351, - label = "Cds-CsCs_Cds-CtCb", - group = + label = "Ck_Cds-CsCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 352, - label = "Cds-CsCs_Cds-CtCO", - group = + label = "Ck_Cds-OneDe/H_or_Val7/", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 353, - label = "Cds-CsCs_Cds-CbCb", - group = + label = "Ck_Cds-OneDeH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 354, - label = "Cds-CsCs_Cds-CbCO", - group = + label = "Ck_Cds-CtH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 355, - label = "Cds-CsCs_Cds-COCO", - group = + label = "Ck_Cds-CbH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 356, - label = "Cds-CsCs_Cds-CdCt", - group = + label = "Ck_Cds-COH", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 H u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 357, - label = "Cds-CsCs_Cds-CdCb", - group = + label = "Ck_Cds-CdH", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cb u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 O2d u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 358, - label = "Cds-CsCs_Cds-CdCO", - group = + label = "Ck_Cds-C=SH", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CO u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CS u0 {1,S} +4 H u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 359, - label = "Cds-CsCs_Cds-CtC=S", - group = + label = "Ck_Cds-OneDeH-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 F1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 360, - label = "Cds-CsCs_Cds-CbC=S", - group = + label = "Ck_Cds-CtH-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 361, - label = "Cds-CsCs_Cds-COC=S", - group = + label = "Ck_Cds-CbH-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 362, - label = "Cds-CsCs_Cds-(Cd-Cd-Cd)Cd", - group = + label = "Ck_Cds-COH-F", + group = """ -1 *2 Cd u0 {2,D} {3,S} {5,S} -2 *1 Cd u0 {1,D} {6,S} {7,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {3,D} {8,S} -5 Cd u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cd u0 {4,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 F1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 363, - label = "Cds-CsCs_Cds-CdCd", - group = + label = "Ck_Cds-CdH-F", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 F1s u0 {1,S} +5 O2d u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 364, - label = "Cds-CsCs_Cds-CdC=S", - group = + label = "Ck_Cds-C=SH-F", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CS u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CS u0 {1,S} +4 F1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 365, - label = "Cds-CsCs_Cds-C=SC=S", - group = + label = "Ck_Cds-OneDeH-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cl1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 366, - label = "Cds-SsH_Cds", - group = + label = "Ck_Cds-CtH-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 S2s u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 367, - label = "Cds-SsCs_Cds", - group = + label = "Ck_Cds-CbH-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 S2s u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 368, - label = "Cds-SsSs_Cds", - group = + label = "Ck_Cds-COH-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 Cl1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 369, - label = "Cds-N3sH_Cds", - group = + label = "Ck_Cds-CdH-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 N3s u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cl1s u0 {1,S} +5 O2d u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 370, - label = "Cds-OsH_Cds", - group = + label = "Ck_Cds-C=SH-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O2s u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CS u0 {1,S} +4 Cl1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 371, - label = "Cds-OsH_Cds-CsH", - group = + label = "Ck_Cds-OneDeH-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O2s u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Br1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 372, - label = "Cds-OsCs_Cds", - group = + label = "Ck_Cds-CtH-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O2s u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 373, - label = "Cds-OsOs_Cds", - group = + label = "Ck_Cds-CbH-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 374, - label = "Cds-OsSs_Cds", - group = + label = "Ck_Cds-COH-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O2s u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 Br1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 375, - label = "Cds-OneDe_Cds", - group = + label = "Ck_Cds-CdH-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Br1s u0 {1,S} +5 O2d u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 376, - label = "Cds-OneDeH_Cds", - group = + label = "Ck_Cds-C=SH-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CS u0 {1,S} +4 Br1s u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 377, - label = "Cds-CtH_Cds", - group = + label = "Ck_Cds-OneDeCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 378, - label = "Cds-CtH_Cds-HH", - group = + label = "Ck_Cds-CtCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 379, - label = "Cds-CtH_Cds-CsH", - group = + label = "Ck_Cds-CbCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 380, - label = "Cds-CtH_Cds-CsCs", - group = + label = "Ck_Cds-COCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 Cs u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 381, - label = "Cds-CtH_Cds-OsH", - group = + label = "Ck_Cds-CdCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 O2d u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 382, - label = "Cds-CtH_Cds-OsCs", - group = + label = "Ck_Cds-C=SCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CS u0 {1,S} +4 Cs u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 383, - label = "Cds-CtH_Cds-OsOs", - group = + label = "Ck_Cds-TwoDe", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 384, - label = "Cds-CtH_Cds-SsH", - group = + label = "Ck_Cds-CtCt", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +4 Ct u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 385, - label = "Cds-CtH_Cds-SsCs", - group = + label = "Ck_Cds-CtCb", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +4 Cb u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 386, - label = "Cds-CtH_Cds-SsOs", - group = + label = "Ck_Cds-CtCO", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +4 CO u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 387, - label = "Cds-CtH_Cds-SsSs", - group = + label = "Ck_Cds-CbCb", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 Cb u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 388, - label = "Cds-CtH_Cds-OneDe", - group = + label = "Ck_Cds-CbCO", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 CO u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 389, - label = "Cds-CtH_Cds-OneDeH", - group = + label = "Ck_Cds-COCO", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 CO u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 390, - label = "Cds-CtH_Cds-CtH", - group = + label = "Ck_Cds-CdCt", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Ct u0 {1,S} +5 O2d u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 391, - label = "Cds-CtH_Cds-CbH", - group = + label = "Ck_Cds-CdCb", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cb u0 {1,S} +5 O2d u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 392, - label = "Cds-CtH_Cds-COH", - group = + label = "Ck_Cds-CdCO", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 CO u0 {1,S} +5 O2d u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 393, - label = "Cds-CtH_Cds-CdH", - group = + label = "Ck_Cds-CtC=S", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 CS u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 394, - label = "Cds-CtH_Cds-C=SH", - group = + label = "Ck_Cds-CbC=S", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 CS u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 395, - label = "Cds-CtH_Cds-OneDeCs", - group = + label = "Ck_Cds-COC=S", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 CS u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 396, - label = "Cds-CtH_Cds-CtCs", - group = + label = "Ck_Cds-CdCd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} -""", +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 O2d u0 {2,D} +6 C u0 {3,D} +7 C u0 {4,D} +""", kinetics = None, ) entry( index = 397, - label = "Cds-CtH_Cds-CbCs", - group = + label = "Ck_Cds-CdC=S", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} +5 O2d u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 398, - label = "Cds-CtH_Cds-COCs", - group = + label = "Ck_Cds-C=SC=S", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 CS u0 {1,S} +4 CS u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( index = 399, - label = "Cds-CtH_Cds-CdCs", - group = + label = "Cdd_Cdd", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 R!H!Val7 u0 {1,D} +4 R!H!Val7 u0 {2,D} """, kinetics = None, ) entry( index = 400, - label = "Cds-CtH_Cds-C=SCs", - group = + label = "Ca_Ca", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 C u0 {1,D} +4 C u0 {2,D} """, kinetics = None, ) entry( index = 401, - label = "Cds-CtH_Cds-OneDeOs", - group = + label = "Ca-Cb_Ca-Cb_cyc6", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 Cd u0 {1,D} {5,S} +4 Cd u0 {2,D} {6,S} +5 Cb u0 {3,S} {6,B} +6 Cb u0 {4,S} {5,B} """, kinetics = None, ) entry( index = 402, - label = "Cds-CtH_Cds-CtOs", - group = + label = "Ck_Ck", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 O2d u0 {1,D} +4 O2d u0 {2,D} """, kinetics = None, ) entry( index = 403, - label = "Cds-CtH_Cds-CbOs", - group = + label = "Ca_Ck", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 C u0 {1,D} +4 O2d u0 {2,D} """, kinetics = None, ) entry( index = 404, - label = "Cds-CtH_Cds-COOs", - group = + label = "Ck_Ca", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 O2d u0 {1,D} +4 C u0 {2,D} """, kinetics = None, ) entry( index = 405, - label = "Cds-CtH_Cds-CdOs", - group = + label = "Cds_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 R ux {1,S} +4 R ux {1,S} """, kinetics = None, ) entry( index = 406, - label = "Cds-CtH_Cds-C=SOs", - group = + label = "Cds-/H_or_Val7/H_or_Val7/Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 407, - label = "Cds-CtH_Cds-OneDeSs", - group = + label = "Cds-HH_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 408, - label = "Cds-CtH_Cds-CtSs", - group = + label = "Cds-HH_Sd-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 409, - label = "Cds-CtH_Cds-CbSs", - group = + label = "Cds-HH_Sd-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 410, - label = "Cds-CtH_Cds-COSs", - group = + label = "Cds-HH_Sd-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 411, - label = "Cds-CtH_Cds-CdSs", - group = + label = "Cds-HH_Sd-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 F1s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 412, - label = "Cds-CtH_Cds-C=SSs", - group = + label = "Cds-HH_Sd-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 413, - label = "Cds-CtH_Cds-TwoDe", - group = + label = "Cds-HH_Sd-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 414, - label = "Cds-CtH_Cds-CtCt", - group = + label = "Cds-HH_Sd-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 415, - label = "Cds-CtH_Cds-CtCb", - group = + label = "Cds-HH_Sd-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 416, - label = "Cds-CtH_Cds-CtCO", - group = + label = "Cds-HH_Sd-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 417, - label = "Cds-CtH_Cds-CbCb", - group = + label = "Cds-Cs/H_or_Val7/Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cs u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 418, - label = "Cds-CtH_Cds-CbCO", - group = + label = "Cds-CsH_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 419, - label = "Cds-CtH_Cds-COCO", - group = + label = "Cds-CsH_Sd-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cs u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 420, - label = "Cds-CtH_Cds-CdCt", - group = + label = "Cds-CsH_Sd-Cl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 421, - label = "Cds-CtH_Cds-CdCb", - group = + label = "Cds-CsH_Sd-Br", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cb u0 {1,S} -5 Ct u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 422, - label = "Cds-CtH_Cds-CdCO", - group = + label = "Cds-CsCs_Sd", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CO u0 {1,S} -5 Ct u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 423, - label = "Cds-CtH_Cds-CtC=S", - group = + label = "Cds-Os/H_or_Val7/Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 O2s u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 424, - label = "Cds-CtH_Cds-CbC=S", - group = + label = "Cds-OsH_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 O2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 425, - label = "Cds-CtH_Cds-COC=S", - group = + label = "Cds-OsH_Sd-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 O2s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 426, - label = "Cds-CtH_Cds-CdCd", - group = + label = "Cds-OsH_Sd-Cl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Ct u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 O2s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 427, - label = "Cds-CtH_Cds-CdC=S", - group = + label = "Cds-OsH_Sd-Br", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CS u0 {1,S} -5 Ct u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 O2s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 428, - label = "Cds-CtH_Cds-C=SC=S", - group = + label = "Cds-OsCs_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 O2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 429, - label = "Cds-CbH_Cds", - group = + label = "Cds-Ss/H_or_Val7/Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 S2s u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 430, - label = "Cds-CbH_Cds-HH", - group = + label = "Cds-SsH_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 431, - label = "Cds-CbH_Cds-CsH", - group = + label = "Cds-SsH_Sd-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 S2s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 432, - label = "Cds-CbH_Cds-CsCs", - group = + label = "Cds-SsH_Sd-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 S2s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 433, - label = "Cds-CbH_Cds-OsH", - group = + label = "Cds-SsH_Sd-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 S2s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 434, - label = "Cds-CbH_Cds-OsCs", - group = + label = "Cds-SsCs_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 435, - label = "Cds-CbH_Cds-OsOs", - group = + label = "Cds-OneDe/H_or_Val7/Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 436, - label = "Cds-CbH_Cds-SsH", - group = + label = "Cds-OneDeH_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 437, - label = "Cds-CbH_Cds-SsCs", - group = + label = "Cds-CtH_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} """, kinetics = None, ) entry( index = 438, - label = "Cds-CbH_Cds-SsOs", - group = + label = "Cds-CbH_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} """, kinetics = None, ) entry( index = 439, - label = "Cds-CbH_Cds-SsSs", - group = + label = "Cds-COH_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CO u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} """, kinetics = None, ) entry( index = 440, - label = "Cds-CbH_Cds-OneDe", - group = + label = "Cds-CdH_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *2 S2d u0 p2 {1,D} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 441, - label = "Cds-CbH_Cds-OneDeH", - group = + label = "Cds-C=SH_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 442, - label = "Cds-CbH_Cds-CtH", - group = + label = "Cds-OneDeH_Sd-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 443, - label = "Cds-CbH_Cds-CbH", - group = + label = "Cds-CtH_Sd-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 444, - label = "Cds-CbH_Cds-COH", - group = + label = "Cds-CbH_Sd-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 445, - label = "Cds-CbH_Cds-CdH", - group = + label = "Cds-COH_Sd-F", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 446, - label = "Cds-CbH_Cds-Cd(CdCb)H", - group = + label = "Cds-CdH_Sd-F", + group = """ -1 *2 Cd u0 {2,D} {3,S} {5,S} -2 *1 Cd u0 {1,D} {6,S} {7,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {3,D} {8,S} -5 H u0 {1,S} -6 Cb u0 {2,S} -7 H u0 {2,S} -8 Cb u0 {4,S} +1 *1 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *2 S2d u0 p2 {1,D} +4 F1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 447, - label = "Cds-CbH_Cds-C=SH", - group = + label = "Cds-C=SH_Sd-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 448, - label = "Cds-CbH_Cds-OneDeCs", - group = + label = "Cds-OneDeH_Sd-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 449, - label = "Cds-CbH_Cds-CtCs", - group = + label = "Cds-CtH_Sd-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 450, - label = "Cds-CbH_Cds-CbCs", - group = + label = "Cds-CbH_Sd-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 451, - label = "Cds-CbH_Cds-COCs", - group = + label = "Cds-COH_Sd-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 452, - label = "Cds-CbH_Cds-CdCs", - group = + label = "Cds-CdH_Sd-Cl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *2 S2d u0 p2 {1,D} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 453, - label = "Cds-CbH_Cds-C=SCs", - group = + label = "Cds-C=SH_Sd-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 454, - label = "Cds-CbH_Cds-OneDeOs", - group = + label = "Cds-OneDeH_Sd-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 455, - label = "Cds-CbH_Cds-CtOs", - group = + label = "Cds-CtH_Sd-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 456, - label = "Cds-CbH_Cds-CbOs", - group = + label = "Cds-CbH_Sd-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 457, - label = "Cds-CbH_Cds-COOs", - group = + label = "Cds-COH_Sd-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 458, - label = "Cds-CbH_Cds-CdOs", - group = + label = "Cds-CdH_Sd-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *2 S2d u0 p2 {1,D} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 459, - label = "Cds-CbH_Cds-C=SOs", - group = + label = "Cds-C=SH_Sd-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 460, - label = "Cds-CbH_Cds-OneDeSs", - group = + label = "Cds-OneDeCs_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 461, - label = "Cds-CbH_Cds-CtSs", - group = + label = "Cds-CtCs_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 462, - label = "Cds-CbH_Cds-CbSs", - group = + label = "Cds-CbCs_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} 3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 463, - label = "Cds-CbH_Cds-COSs", - group = + label = "Cds-COCs_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 464, - label = "Cds-CbH_Cds-CdSs", - group = + label = "Cds-CdCs_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *2 S2d u0 p2 {1,D} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 465, - label = "Cds-CbH_Cds-C=SSs", - group = + label = "Cds-C=SCs_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 466, - label = "Cds-CbH_Cds-TwoDe", - group = + label = "Cds-TwoDe_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( index = 467, - label = "Cds-CbH_Cds-CtCt", - group = + label = "Cds-CtCt_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( index = 468, - label = "Cds-CbH_Cds-CtCb", - group = + label = "Cds-CtCb_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( index = 469, - label = "Cds-CbH_Cds-CtCO", - group = + label = "Cds-CtCO_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( index = 470, - label = "Cds-CbH_Cds-CbCb", - group = + label = "Cds-CbCb_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( index = 471, - label = "Cds-CbH_Cds-CbCO", - group = + label = "Cds-CbCO_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( index = 472, - label = "Cds-CbH_Cds-COCO", - group = + label = "Cds-COCO_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( index = 473, - label = "Cds-CbH_Cds-CdCt", - group = + label = "Cds-CdCt_Sd", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *2 S2d u0 p2 {1,D} +4 Ct u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 474, - label = "Cds-CbH_Cds-CdCb", - group = + label = "Cds-CdCb_Sd", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cb u0 {1,S} -5 Cb u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *2 S2d u0 p2 {1,D} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 475, - label = "Cds-CbH_Cds-CdCO", - group = + label = "Cds-CdCO_Sd", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CO u0 {1,S} -5 Cb u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *2 S2d u0 p2 {1,D} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 476, - label = "Cds-CbH_Cds-CtC=S", - group = + label = "Cds-CtC=S_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( index = 477, - label = "Cds-CbH_Cds-CbC=S", - group = + label = "Cds-CbC=S_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( index = 478, - label = "Cds-CbH_Cds-COC=S", - group = + label = "Cds-COC=S_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( index = 479, - label = "Cds-CbH_Cds-CdCd", - group = + label = "Cds-CdCd_Sd", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cb u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 CS u0 {2,S} {3,S} {4,D} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 *2 S2d u0 p2 {1,D} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 480, - label = "Cds-CbH_Cds-CdC=S", - group = + label = "Cds-CdC=S_Sd", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CS u0 {1,S} -5 Cb u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *2 S2d u0 p2 {1,D} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 481, - label = "Cds-CbH_Cds-C=SC=S", - group = + label = "Cds-C=SC=S_Sd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( index = 482, - label = "Cds-COH_Cds", - group = + label = "Cds_Nd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} +2 *2 N u0 {1,D} """, kinetics = None, ) entry( index = 483, - label = "Cds-CdH_Cds", - group = + label = "Cds_N3d", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} +2 *2 N3d u0 {1,D} """, kinetics = None, ) entry( index = 484, - label = "Cds-CdH_Cds-HH", - group = + label = "Cds-/H_or_Val7/H_or_Val7/N3d", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 485, - label = "Cds-CdH_Cds-CsH", - group = + label = "Cds-HH_N3d", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 486, - label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6", - group = + label = "Cds-HH_N3d-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {7,S} -2 *2 Cd u0 {1,D} {4,S} {8,S} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {2,S} {6,S} -5 Cd u0 {3,D} {6,S} -6 Cs u0 {4,S} {5,S} -7 H u0 {1,S} -8 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 487, - label = "Cds-CdH_Cds-(CsH-Cds)_cyc5", - group = + label = "Cds-HH_N3d-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {6,S} -2 *2 Cd u0 {1,D} {4,S} {7,S} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {2,S} {5,S} -5 C u0 {3,D} {4,S} -6 H u0 {1,S} -7 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 488, - label = "Cds-CdH_Cds-CsCs", - group = + label = "Cds-HH_N3d-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 489, - label = "Cds-CdH_Cds-OsH", - group = + label = "Cds-HH_N3d-FF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +2 *2 N3d u0 {1,D} +3 F1s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( index = 490, - label = "Cds-CdH_Cds-OsCs", - group = + label = "Cds-HH_N3d-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 491, - label = "Cds-CdH_Cds-OsOs", - group = + label = "Cds-HH_N3d-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 492, - label = "Cds-CdH_Cds-SsH", - group = + label = "Cds-HH_N3d-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 493, - label = "Cds-CdH_Cds-SsCs", - group = + label = "Cds-HH_N3d-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 494, - label = "Cds-CdH_Cds-SsOs", - group = + label = "Cds-HH_N3d-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 495, - label = "Cds-CdH_Cds-SsSs", - group = + label = "Cds-NonDe/H_or_Val7/N3d", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 [H,Val7] u0 {1,S} +4 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} """, kinetics = None, ) entry( index = 496, - label = "Cds-CdH_Cds-OneDe", - group = + label = "Cds-NonDeH_N3d", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 R u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 H u0 {1,S} +4 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} """, kinetics = None, ) entry( index = 497, - label = "Cds-CdH_Cds-OneDeH", - group = + label = "Cds-NonDeH_N3d-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 F1s u0 {1,S} +4 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} """, kinetics = None, ) entry( index = 498, - label = "Cds-CdH_Cds-CtH", - group = + label = "Cds-NonDeH_N3d-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 Cl1s u0 {1,S} +4 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} """, kinetics = None, ) entry( index = 499, - label = "Cds-CdH_Cds-CbH", - group = + label = "Cds-NonDeH_N3d-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 Br1s u0 {1,S} +4 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} """, kinetics = None, ) entry( index = 500, - label = "Cds(CdCb)-CdH_Cds-CbH_cycle", - group = + label = "Cds-NonDe2_N3d", + group = """ -1 *1 Cd u0 {2,D} {3,S} {7,S} -2 *2 Cd u0 {1,D} {4,S} {8,S} -3 Cd u0 {1,S} {5,D} -4 Cb u0 {2,S} {6,B} -5 Cd u0 {3,D} {6,S} -6 Cb u0 {4,B} {5,S} -7 H u0 {1,S} -8 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} +4 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} """, kinetics = None, ) entry( index = 501, - label = "Cds-CdH_Cds-Cb(Cb)H_cycle", - group = + label = "Cds_Cds", + group = """ -1 *1 Cd u0 {2,D} {3,S} {6,S} -2 *2 Cd u0 {1,D} {4,S} {7,S} -3 Cd u0 {1,S} {5,S} {8,D} -4 Cb u0 {2,S} {5,B} -5 Cb u0 {3,S} {4,B} -6 H u0 {1,S} -7 H u0 {2,S} -8 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 R ux {1,S} +4 R ux {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( index = 502, - label = "Cds-CdH_Cds-COH", - group = + label = "Cds-/H_or_Val7/H_or_Val7/Cds", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( index = 503, - label = "Cds-CdH_Cds-CdH", - group = + label = "Cds-HH_Cds", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 H u0 {1,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( index = 504, - label = "Cds-CdH_Cds-CdH_cyc5_1", - group = + label = "Cds-HH_Cds-HH", + group = """ -1 *2 Cd u0 {2,D} {3,S} {6,S} -2 *1 Cd u0 {1,D} {4,S} {7,S} -3 Cd u0 {1,S} {5,S} {8,D} -4 Cd u0 {2,S} {5,D} -5 Cd u0 {3,S} {4,D} -6 H u0 {1,S} -7 H u0 {2,S} -8 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( index = 505, - label = "Cds-CdH_Cds-CdH_cyc5_2", - group = + label = "Cds-HH_Cds-CsH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {6,S} -2 *2 Cd u0 {1,D} {4,S} {7,S} -3 Cd u0 {1,S} {5,S} {8,D} -4 Cd u0 {2,S} {5,D} -5 Cd u0 {3,S} {4,D} -6 H u0 {1,S} -7 H u0 {2,S} -8 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( index = 506, - label = "Cds-CdH_Cds-C=SH", - group = + label = "Cds-HH_Cds-Cs\O2s/H", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 O2s u0 {3,S} """, kinetics = None, ) entry( index = 507, - label = "Cds-CdH_Cds-OneDeCs", - group = + label = "Cds-HH_Cds-Cs\H3/H", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *2 Cd u0 {1,S} {3,D} {7,S} +3 *1 Cd u0 {2,D} {8,S} {9,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( index = 508, - label = "Cds-CdH_Cds-CtCs", - group = + label = "Cds-HH_Cds-CsCs", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 H u0 {1,S} 4 H u0 {1,S} 5 Cs u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +6 Cs u0 {2,S} """, kinetics = None, ) entry( index = 509, - label = "Cds-CdH_Cds-CbCs", - group = + label = "Cds-HH_Cds-OsH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( index = 510, - label = "Cds-CdH_Cds-COCs", - group = + label = "Cds-HH_Cds-OsCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( index = 511, - label = "Cds-CdH_Cds-CdCs", - group = + label = "Cds-HH_Cds-OsOs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 H u0 {1,S} -6 Cs u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( index = 512, - label = "Cds-CdH_Cds-C=SCs", - group = + label = "Cds-HH_Cds-SsH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( index = 513, - label = "Cds-CdH_Cds-OneDeOs", - group = + label = "Cds-HH_Cds-SsCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( index = 514, - label = "Cds-CdH_Cds-CtOs", - group = + label = "Cds-HH_Cds-SsOs", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( index = 515, - label = "Cds-CdH_Cds-CbOs", - group = + label = "Cds-HH_Cds-SsSs", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( index = 516, - label = "Cds-CdH_Cds-COOs", - group = + label = "Cds-HH_Cds-OneDe", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 517, - label = "Cds-CdH_Cds-CdOs", - group = + label = "Cds-HH_Cds-OneDeH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 518, - label = "Cds-CdH_Cds-C=SOs", - group = + label = "Cds-HH_Cds-CtH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 519, - label = "Cds-CdH_Cds-OneDeSs", - group = + label = "Cds-HH_Cds-CbH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 520, - label = "Cds-CdH_Cds-CtSs", - group = + label = "Cds-HH_Cds-COH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 521, - label = "Cds-CdH_Cds-CbSs", - group = + label = "Cds-HH_Cds-(Cd-Cd-Cb)H", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 Cb u0 {4,S} """, kinetics = None, ) entry( index = 522, - label = "Cds-CdH_Cds-COSs", - group = + label = "Cds-HH_Cds-CdH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 523, - label = "Cds-CdH_Cds-CdSs", - group = + label = "Cds-HH_Cds-C=SH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 524, - label = "Cds-CdH_Cds-C=SSs", - group = + label = "Cds-HH_Cds-OneDeCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 525, - label = "Cds-CdH_Cds-TwoDe", - group = + label = "Cds-HH_Cds-CtCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 526, - label = "Cds-CdH_Cds-CtCt", - group = + label = "Cds-HH_Cds-CbCs", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 H u0 {1,S} 4 H u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 527, - label = "Cds-CdH_Cds-CtCb", - group = + label = "Cds-HH_Cds-COCs", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 H u0 {1,S} 4 H u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 528, - label = "Cds-CdH_Cds-CtCO", - group = + label = "Cds-HH_Cds-CdCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} """, kinetics = None, @@ -7850,9057 +7480,36548 @@ entry( index = 529, - label = "Cds-CdH_Cds-CbCb", - group = + label = "Cds-HH_Cds-C=SCs", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 H u0 {1,S} 4 H u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 530, - label = "Cds-CdH_Cds-CbCO", - group = + label = "Cds-HH_Cds-OneDeOs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 531, - label = "Cds-CdH_Cds-COCO", - group = + label = "Cds-HH_Cds-CtOs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 532, - label = "Cds-CdH_Cds-CdCt", - group = + label = "Cds-HH_Cds-CbOs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 H u0 {1,S} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 533, - label = "Cds-CdH_Cds-CdCb", - group = + label = "Cds-HH_Cds-COOs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 H u0 {1,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 534, - label = "Cds-CdH_Cds-CdCO", - group = + label = "Cds-HH_Cds-CdOs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 H u0 {1,S} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 535, - label = "Cds-CdH_Cds-CtC=S", - group = + label = "Cds-HH_Cds-C=SOs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 536, - label = "Cds-CdH_Cds-CbC=S", - group = + label = "Cds-HH_Cds-OneDeSs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 537, - label = "Cds-CdH_Cds-COC=S", - group = + label = "Cds-HH_Cds-CtSs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 538, - label = "Cds-CdH_Cds-CdCd", - group = + label = "Cds-HH_Cds-CbSs", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {1,S} {9,D} -5 Cd u0 {2,S} {7,D} -6 H u0 {2,S} -7 C u0 {5,D} -8 C u0 {3,D} -9 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 539, - label = "Cds-CdH_Cds-CdCd_cyc6", - group = + label = "Cds-HH_Cds-COSs", + group = """ -1 *2 Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,S} {10,D} -3 *1 Cd u0 {1,D} {8,S} {9,S} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {4,D} {7,S} -7 Cd u0 {5,D} {6,S} -8 Cd u0 {3,S} {11,D} -9 H u0 {3,S} -10 C u0 {2,D} -11 C u0 {8,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 540, - label = "Cds-CdH_Cds-CdCd_cyc6_cyc5", - group = + label = "Cds-HH_Cds-CdSs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} {9,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {9,D} {11,S} -7 C u0 {3,D} -8 Cd u0 {5,D} {10,S} -9 C u0 {3,S} {6,D} -10 Cd u0 {8,S} {11,D} -11 Cd u0 {6,S} {10,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 541, - label = "Cds-CdH_Cds-CdC=S", - group = + label = "Cds-HH_Cds-C=SSs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 H u0 {1,S} -6 CS u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 542, - label = "Cds-CdH_Cds-C=SC=S", - group = + label = "Cds-HH_Cds-TwoDe", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 543, - label = "Cds-C=SH_Cds", - group = + label = "Cds-HH_Cds-CtCt", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CS u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 544, - label = "Cds-OneDeCs_Cds", - group = + label = "Cds-HH_Cds-CtCb", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 545, - label = "Cds-CtCs_Cds", - group = + label = "Cds-HH_Cds-CtCO", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 546, - label = "Cds-CtCs_Cds-HH", - group = + label = "Cds-HH_Cds-CbCb", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 547, - label = "Cds-CtCs_Cds-CsH", - group = + label = "Cds-HH_Cds-CbCO", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 548, - label = "Cds-CtCs_Cds-CsCs", - group = + label = "Cds-HH_Cds-COCO", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 549, - label = "Cds-CtCs_Cds-OsH", - group = + label = "Cds-HH_Cds-CdCt", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 550, - label = "Cds-CtCs_Cds-OsCs", - group = + label = "Cds-HH_Cds-CdCb", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 551, - label = "Cds-CtCs_Cds-OsOs", - group = + label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {7,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 H u0 {2,S} +8 H u0 {2,S} """, kinetics = None, ) entry( index = 552, - label = "Cds-CtCs_Cds-SsH", - group = + label = "Cds-HH_Cds-CdCO", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 553, - label = "Cds-CtCs_Cds-SsCs", - group = + label = "Cds-HH_Cds-CtC=S", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 554, - label = "Cds-CtCs_Cds-SsOs", - group = + label = "Cds-HH_Cds-CbC=S", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 555, - label = "Cds-CtCs_Cds-SsSs", - group = + label = "Cds-HH_Cds-COC=S", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 556, - label = "Cds-CtCs_Cds-OneDe", - group = + label = "Cds-HH_Cds-CdCd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( index = 557, - label = "Cds-CtCs_Cds-OneDeH", - group = + label = "Cds-HH_Cds-CdCd_cyc", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {11,S} {12,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} {7,S} +6 Cd u0 {4,D} {10,S} +7 Cd u0 {5,S} {8,D} +8 Cd u0 {7,D} {9,S} +9 Cd u0 {8,S} {10,D} +10 Cd u0 {6,S} {9,D} +11 H u0 {2,S} +12 H u0 {2,S} """, kinetics = None, ) entry( index = 558, - label = "Cds-CtCs_Cds-CtH", - group = + label = "Cds-HH_Cds-CdC=S", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} 5 H u0 {2,S} -6 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 559, - label = "Cds-CtCs_Cds-CbH", - group = + label = "Cds-HH_Cds-C=SC=S", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 560, - label = "Cds-CtCs_Cds-COH", - group = + label = "Cds-HH_Cds-CtH-HHBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 561, - label = "Cds-CtCs_Cds-CdH", - group = + label = "Cds-HH_Cds-CbH-HHBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 562, - label = "Cds-CtCs_Cds-C=SH", - group = + label = "Cds-HH_Cds-COH-HHBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 563, - label = "Cds-CtCs_Cds-OneDeCs", - group = + label = "Cds-HH_Cds-C=SH-HHBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 564, - label = "Cds-CtCs_Cds-CtCs", - group = + label = "Cds-HH_Cds-CtH-HHF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 565, - label = "Cds-CtCs_Cds-CbCs", - group = + label = "Cds-HH_Cds-CbH-HHF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 566, - label = "Cds-CtCs_Cds-COCs", - group = + label = "Cds-HH_Cds-COH-HHF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 567, - label = "Cds-CtCs_Cds-CdCs", - group = + label = "Cds-HH_Cds-C=SH-HHF", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 568, - label = "Cds-CtCs_Cds-C=SCs", - group = + label = "Cds-HH_Cds-CtH-HHCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 569, - label = "Cds-CtCs_Cds-OneDeOs", - group = + label = "Cds-HH_Cds-CbH-HHCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 570, - label = "Cds-CtCs_Cds-CtOs", - group = + label = "Cds-HH_Cds-COH-HHCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 571, - label = "Cds-CtCs_Cds-CbOs", - group = + label = "Cds-HH_Cds-C=SH-HHCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 572, - label = "Cds-CtCs_Cds-COOs", - group = + label = "Cds-HH_Cds-HF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( index = 573, - label = "Cds-CtCs_Cds-CdOs", - group = + label = "Cds-HH_Cds-CtH-HFCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 574, - label = "Cds-CtCs_Cds-C=SOs", - group = + label = "Cds-HH_Cds-CbH-HFCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 575, - label = "Cds-CtCs_Cds-OneDeSs", - group = + label = "Cds-HH_Cds-COH-HFCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 576, - label = "Cds-CtCs_Cds-CtSs", - group = + label = "Cds-HH_Cds-C=SH-HFCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 577, - label = "Cds-CtCs_Cds-CbSs", - group = + label = "Cds-HH_Cds-CtH-HFBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 578, - label = "Cds-CtCs_Cds-COSs", - group = + label = "Cds-HH_Cds-CbH-HFBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 579, - label = "Cds-CtCs_Cds-CdSs", - group = + label = "Cds-HH_Cds-COH-HFBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 580, - label = "Cds-CtCs_Cds-C=SSs", - group = + label = "Cds-HH_Cds-C=SH-HFBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 581, - label = "Cds-CtCs_Cds-TwoDe", - group = + label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle-HF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {7,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 H u0 {2,S} +8 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 582, + label = "Cds-HH_Cds-OneDeCs-HF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) -entry( - index = 582, - label = "Cds-CtCs_Cds-CtCt", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} -""", - kinetics = None, -) - entry( index = 583, - label = "Cds-CtCs_Cds-CtCb", - group = + label = "Cds-HH_Cds-CtCs-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 584, - label = "Cds-CtCs_Cds-CtCO", - group = + label = "Cds-HH_Cds-CbCs-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 585, - label = "Cds-CtCs_Cds-CbCb", - group = + label = "Cds-HH_Cds-COCs-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 586, - label = "Cds-CtCs_Cds-CbCO", - group = + label = "Cds-HH_Cds-CdCs-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 587, - label = "Cds-CtCs_Cds-COCO", - group = + label = "Cds-HH_Cds-C=SCs-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 588, - label = "Cds-CtCs_Cds-CdCt", - group = + label = "Cds-HH_Cds-OneDeOs-HF", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 589, - label = "Cds-CtCs_Cds-CdCb", - group = + label = "Cds-HH_Cds-CtOs-HF", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cb u0 {1,S} -5 Ct u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 590, - label = "Cds-CtCs_Cds-CdCO", - group = + label = "Cds-HH_Cds-CbOs-HF", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CO u0 {1,S} -5 Ct u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 591, - label = "Cds-CtCs_Cds-CtC=S", - group = + label = "Cds-HH_Cds-COOs-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 592, - label = "Cds-CtCs_Cds-CbC=S", - group = + label = "Cds-HH_Cds-CdOs-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 H u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 593, - label = "Cds-CtCs_Cds-COC=S", - group = + label = "Cds-HH_Cds-C=SOs-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 594, - label = "Cds-CtCs_Cds-CdCd", - group = + label = "Cds-HH_Cds-OneDeSs-HF", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Ct u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 595, - label = "Cds-CtCs_Cds-CdC=S", - group = + label = "Cds-HH_Cds-CtSs-HF", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CS u0 {1,S} -5 Ct u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 596, - label = "Cds-CtCs_Cds-C=SC=S", - group = + label = "Cds-HH_Cds-CbSs-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 597, - label = "Cds-CbCs_Cds", - group = + label = "Cds-HH_Cds-COSs-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 598, - label = "Cds-CbCs_Cds-HH", - group = + label = "Cds-HH_Cds-CdSs-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 H u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 599, - label = "Cds-CbCs_Cds-CsH", - group = + label = "Cds-HH_Cds-C=SSs-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 600, - label = "Cds-CbCs_Cds-CsCs", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} + label = "Cds-HH_Cds-(Cd-Cd-Cb)H-HHF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 F1s u0 {2,S} +8 Cb u0 {4,S} """, kinetics = None, ) entry( index = 601, - label = "Cds-CbCs_Cds-OsH", - group = + label = "Cds-HH_Cds-CdH-HHF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 602, - label = "Cds-CbCs_Cds-OsCs", - group = + label = "Cds-HH_Cds-CdCd_cyc-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {11,S} {12,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} {7,S} +6 Cd u0 {4,D} {10,S} +7 Cd u0 {5,S} {8,D} +8 Cd u0 {7,D} {9,S} +9 Cd u0 {8,S} {10,D} +10 Cd u0 {6,S} {9,D} +11 H u0 {2,S} +12 F1s u0 {2,S} """, kinetics = None, ) entry( index = 603, - label = "Cds-CbCs_Cds-OsOs", - group = + label = "Cds-HH_Cds-CtH-HFF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 604, - label = "Cds-CbCs_Cds-SsH", - group = + label = "Cds-HH_Cds-CbH-HFF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 605, - label = "Cds-CbCs_Cds-SsCs", - group = + label = "Cds-HH_Cds-COH-HFF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 606, - label = "Cds-CbCs_Cds-SsOs", - group = + label = "Cds-HH_Cds-C=SH-HFF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 607, - label = "Cds-CbCs_Cds-SsSs", - group = + label = "Cds-HH_Cds-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( index = 608, - label = "Cds-CbCs_Cds-OneDe", - group = + label = "Cds-HH_Cds-CtH-HClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 609, - label = "Cds-CbCs_Cds-OneDeH", - group = + label = "Cds-HH_Cds-CbH-HClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 610, - label = "Cds-CbCs_Cds-CtH", - group = + label = "Cds-HH_Cds-COH-HClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 611, - label = "Cds-CbCs_Cds-CbH", - group = + label = "Cds-HH_Cds-C=SH-HClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 612, - label = "Cds-CbCs_Cds-COH", - group = + label = "Cds-HH_Cds-CtH-HClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 613, - label = "Cds-CbCs_Cds-CdH", - group = + label = "Cds-HH_Cds-CbH-HClBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 614, - label = "Cds-CbCs_Cds-C=SH", - group = + label = "Cds-HH_Cds-COH-HClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 615, - label = "Cds-CbCs_Cds-OneDeCs", - group = + label = "Cds-HH_Cds-C=SH-HClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 616, - label = "Cds-CbCs_Cds-CtCs", - group = + label = "Cds-HH_Cds-CdCd_cyc-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {11,S} {12,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} {7,S} +6 Cd u0 {4,D} {10,S} +7 Cd u0 {5,S} {8,D} +8 Cd u0 {7,D} {9,S} +9 Cd u0 {8,S} {10,D} +10 Cd u0 {6,S} {9,D} +11 H u0 {2,S} +12 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 617, - label = "Cds-CbCs_Cds-CbCs", - group = + label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {7,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 H u0 {2,S} +8 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 618, - label = "Cds-CbCs_Cds-COCs", - group = + label = "Cds-HH_Cds-OneDeCs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 619, - label = "Cds-CbCs_Cds-CdCs", - group = + label = "Cds-HH_Cds-CtCs-HCl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 620, - label = "Cds-CbCs_Cds-C=SCs", - group = + label = "Cds-HH_Cds-CbCs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 621, - label = "Cds-CbCs_Cds-OneDeOs", - group = + label = "Cds-HH_Cds-COCs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 622, - label = "Cds-CbCs_Cds-CtOs", - group = + label = "Cds-HH_Cds-CdCs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 623, - label = "Cds-CbCs_Cds-CbOs", - group = + label = "Cds-HH_Cds-C=SCs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 624, - label = "Cds-CbCs_Cds-COOs", - group = + label = "Cds-HH_Cds-OneDeOs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 625, - label = "Cds-CbCs_Cds-CdOs", - group = + label = "Cds-HH_Cds-CtOs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 626, - label = "Cds-CbCs_Cds-C=SOs", - group = + label = "Cds-HH_Cds-CbOs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 627, - label = "Cds-CbCs_Cds-OneDeSs", - group = + label = "Cds-HH_Cds-COOs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 628, - label = "Cds-CbCs_Cds-CtSs", - group = + label = "Cds-HH_Cds-CdOs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 H u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 629, - label = "Cds-CbCs_Cds-CbSs", - group = + label = "Cds-HH_Cds-C=SOs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 630, - label = "Cds-CbCs_Cds-COSs", - group = + label = "Cds-HH_Cds-OneDeSs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 631, - label = "Cds-CbCs_Cds-CdSs", - group = + label = "Cds-HH_Cds-CtSs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 632, - label = "Cds-CbCs_Cds-C=SSs", - group = + label = "Cds-HH_Cds-CbSs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 633, - label = "Cds-CbCs_Cds-TwoDe", - group = + label = "Cds-HH_Cds-COSs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 634, - label = "Cds-CbCs_Cds-CtCt", - group = + label = "Cds-HH_Cds-CdSs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 H u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 635, - label = "Cds-CbCs_Cds-CtCb", - group = + label = "Cds-HH_Cds-C=SSs-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 636, - label = "Cds-CbCs_Cds-CtCO", - group = + label = "Cds-HH_Cds-(Cd-Cd-Cb)H-HHCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 Cl1s u0 {2,S} +8 Cb u0 {4,S} """, kinetics = None, ) entry( index = 637, - label = "Cds-CbCs_Cds-CbCb", - group = + label = "Cds-HH_Cds-CdH-HHCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 638, - label = "Cds-CbCs_Cds-CbCO", - group = + label = "Cds-HH_Cds-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( index = 639, - label = "Cds-CbCs_Cds-COCO", - group = + label = "Cds-HH_Cds-OneDeCs-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 640, - label = "Cds-CbCs_Cds-CdCt", - group = + label = "Cds-HH_Cds-CtCs-HBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 641, - label = "Cds-CbCs_Cds-CdCb", - group = + label = "Cds-HH_Cds-CbCs-HBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cb u0 {1,S} -5 Cb u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 642, - label = "Cds-CbCs_Cds-CdCO", - group = + label = "Cds-HH_Cds-COCs-HBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CO u0 {1,S} -5 Cb u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 643, - label = "Cds-CbCs_Cds-CtC=S", - group = + label = "Cds-HH_Cds-CdCs-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 644, - label = "Cds-CbCs_Cds-CbC=S", - group = + label = "Cds-HH_Cds-C=SCs-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 645, - label = "Cds-CbCs_Cds-COC=S", - group = + label = "Cds-HH_Cds-OneDeOs-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 646, - label = "Cds-CbCs_Cds-CdCd", - group = + label = "Cds-HH_Cds-CtOs-HBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cb u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 647, - label = "Cds-CbCs_Cds-CdC=S", - group = + label = "Cds-HH_Cds-CbOs-HBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CS u0 {1,S} -5 Cb u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 648, - label = "Cds-CbCs_Cds-C=SC=S", - group = + label = "Cds-HH_Cds-COOs-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 649, - label = "Cds-COCs_Cds", - group = + label = "Cds-HH_Cds-CdOs-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 H u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 650, - label = "Cds-CdCs_Cds", - group = + label = "Cds-HH_Cds-C=SOs-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 651, - label = "Cds-CdCs_Cds-HH", - group = + label = "Cds-HH_Cds-OneDeSs-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 652, - label = "Cds-CdCs_Cds-CsH", - group = + label = "Cds-HH_Cds-CtSs-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 653, - label = "Cds-CdCs_Cds-CsCs", - group = + label = "Cds-HH_Cds-CbSs-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 654, - label = "Cds-CdCs_Cds-OsH", - group = + label = "Cds-HH_Cds-COSs-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 655, - label = "Cds-CdCs_Cds-OsCs", - group = + label = "Cds-HH_Cds-CdSs-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 H u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 656, - label = "Cds-CdCs_Cds-OsOs", - group = + label = "Cds-HH_Cds-C=SSs-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 657, - label = "Cds-CdCs_Cds-SsH", - group = + label = "Cds-HH_Cds-(Cd-Cd-Cb)H-HHBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 Br1s u0 {2,S} +8 Cb u0 {4,S} """, kinetics = None, ) entry( index = 658, - label = "Cds-CdCs_Cds-SsCs", - group = + label = "Cds-HH_Cds-CdH-HHBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 659, - label = "Cds-CdCs_Cds-SsOs", - group = + label = "Cds-HH_Cds-CtH-HBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 660, - label = "Cds-CdCs_Cds-SsSs", - group = + label = "Cds-HH_Cds-CbH-HBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 661, - label = "Cds-CdCs_Cds-OneDe", - group = + label = "Cds-HH_Cds-COH-HBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 662, - label = "Cds-CdCs_Cds-OneDeH", - group = + label = "Cds-HH_Cds-C=SH-HBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 663, - label = "Cds-CdCs_Cds-CtH", - group = + label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {7,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 H u0 {2,S} +8 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 664, - label = "Cds-CdCs_Cds-CbH", - group = + label = "Cds-HH_Cds-CdCd_cyc-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {11,S} {12,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} {7,S} +6 Cd u0 {4,D} {10,S} +7 Cd u0 {5,S} {8,D} +8 Cd u0 {7,D} {9,S} +9 Cd u0 {8,S} {10,D} +10 Cd u0 {6,S} {9,D} +11 H u0 {2,S} +12 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 665, - label = "Cds-CdCs_Cds-COH", - group = + label = "Cds-HH_Cds-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( index = 666, - label = "Cds-CdCs_Cds-(Cd-Cd-Cd)H", - group = + label = "Cds-HH_Cds-CtH-FFCl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {7,S} -2 *1 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {2,S} {8,D} -5 Cd u0 {3,D} {9,S} -6 Cs u0 {2,S} -7 H u0 {1,S} -8 C u0 {4,D} -9 Cd u0 {5,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 667, - label = "Cds-CdCs_Cds-CdH", - group = + label = "Cds-HH_Cds-CbH-FFCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 Cs u0 {1,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 668, - label = "Cds-CdCs_Cds-C=SH", - group = + label = "Cds-HH_Cds-COH-FFCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 669, - label = "Cds-CdCs_Cds-OneDeCs", - group = + label = "Cds-HH_Cds-C=SH-FFCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 670, - label = "Cds-CdCs_Cds-CtCs", - group = + label = "Cds-HH_Cds-CtH-FFBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 671, - label = "Cds-CdCs_Cds-CbCs", - group = + label = "Cds-HH_Cds-CbH-FFBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 672, - label = "Cds-CdCs_Cds-COCs", - group = + label = "Cds-HH_Cds-COH-FFBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 673, - label = "Cds-CdCs_Cds-CdCs", - group = + label = "Cds-HH_Cds-C=SH-FFBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 Cs u0 {1,S} -6 Cs u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 674, - label = "Cds-CdCs_Cds-C=SCs", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 675, - label = "Cds-CdCs_Cds-OneDeOs", - group = + label = "Cds-HH_Cds-OneDeCs-FF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 676, - label = "Cds-CdCs_Cds-CtOs", - group = + index = 675, + label = "Cds-HH_Cds-CtCs-FF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} 6 Ct u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 677, - label = "Cds-CdCs_Cds-CbOs", - group = + index = 676, + label = "Cds-HH_Cds-CbCs-FF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} 6 Cb u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 678, - label = "Cds-CdCs_Cds-COOs", - group = + index = 677, + label = "Cds-HH_Cds-COCs-FF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} 6 CO u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 679, - label = "Cds-CdCs_Cds-CdOs", - group = + index = 678, + label = "Cds-HH_Cds-CdCs-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {8,D} +5 F1s u0 {2,S} +6 F1s u0 {2,S} 7 C u0 {3,D} -8 C u0 {6,D} """, kinetics = None, ) entry( - index = 680, - label = "Cds-CdCs_Cds-C=SOs", - group = + index = 679, + label = "Cds-HH_Cds-C=SCs-FF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} 6 CS u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 681, - label = "Cds-CdCs_Cds-OneDeSs", - group = + index = 680, + label = "Cds-HH_Cds-OneDeOs-FF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 S2s u0 {2,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 682, - label = "Cds-CdCs_Cds-CtSs", - group = + index = 681, + label = "Cds-HH_Cds-CtOs-FF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 S2s u0 {2,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} 6 Ct u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 683, - label = "Cds-CdCs_Cds-CbSs", - group = + index = 682, + label = "Cds-HH_Cds-CbOs-FF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 S2s u0 {2,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} 6 Cb u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 684, - label = "Cds-CdCs_Cds-COSs", - group = + index = 683, + label = "Cds-HH_Cds-COOs-FF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 S2s u0 {2,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} 6 CO u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 685, - label = "Cds-CdCs_Cds-CdSs", - group = + index = 684, + label = "Cds-HH_Cds-CdOs-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {8,D} +4 O2s u0 {1,S} +5 F1s u0 {2,S} +6 F1s u0 {2,S} 7 C u0 {3,D} -8 C u0 {6,D} """, kinetics = None, ) entry( - index = 686, - label = "Cds-CdCs_Cds-C=SSs", - group = + index = 685, + label = "Cds-HH_Cds-C=SOs-FF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 S2s u0 {2,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} 6 CS u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 687, - label = "Cds-CdCs_Cds-TwoDe", - group = + index = 686, + label = "Cds-HH_Cds-OneDeSs-FF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 687, + label = "Cds-HH_Cds-CtSs-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 688, - label = "Cds-CdCs_Cds-CtCt", - group = + label = "Cds-HH_Cds-CbSs-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 689, - label = "Cds-CdCs_Cds-CtCb", - group = + label = "Cds-HH_Cds-COSs-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 690, - label = "Cds-CdCs_Cds-CtCO", - group = + label = "Cds-HH_Cds-CdSs-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 F1s u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 691, - label = "Cds-CdCs_Cds-CbCb", - group = + label = "Cds-HH_Cds-C=SSs-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 692, - label = "Cds-CdCs_Cds-CbCO", - group = + label = "Cds-HH_Cds-(Cd-Cd-Cb)H-HFF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 F1s u0 {2,S} +7 F1s u0 {2,S} +8 Cb u0 {4,S} """, kinetics = None, ) entry( index = 693, - label = "Cds-CdCs_Cds-COCO", - group = + label = "Cds-HH_Cds-CdH-HFF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 694, - label = "Cds-CdCs_Cds-CdCt", - group = + label = "Cds-HH_Cds-Cs\O2s/H-FFF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 Cs u0 {1,S} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 F1s u0 {2,S} +7 O2s u0 {3,S} """, kinetics = None, ) entry( index = 695, - label = "Cds-CdCs_Cds-CdCb", - group = + label = "Cds-HH_Cds-Cs\H3/H-HHHFFF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 Cs u0 {1,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *2 Cd u0 {1,S} {3,D} {7,S} +3 *1 Cd u0 {2,D} {8,S} {9,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 F1s u0 {2,S} +8 F1s u0 {3,S} +9 F1s u0 {3,S} """, kinetics = None, ) entry( index = 696, - label = "Cds-CdCs_Cds-CdCO", - group = + label = "Cds-HH_Cds-Cs\H3/H-HHFFFF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 Cs u0 {1,S} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *2 Cd u0 {1,S} {3,D} {7,S} +3 *1 Cd u0 {2,D} {8,S} {9,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 F1s u0 {1,S} +7 F1s u0 {2,S} +8 F1s u0 {3,S} +9 F1s u0 {3,S} """, kinetics = None, ) entry( index = 697, - label = "Cds-CdCs_Cds-CtC=S", - group = + label = "Cds-HH_Cds-Cs\H3/H-HFFFFF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *2 Cd u0 {1,S} {3,D} {7,S} +3 *1 Cd u0 {2,D} {8,S} {9,S} +4 H u0 {1,S} +5 F1s u0 {1,S} +6 F1s u0 {1,S} +7 F1s u0 {2,S} +8 F1s u0 {3,S} +9 F1s u0 {3,S} """, kinetics = None, ) entry( index = 698, - label = "Cds-CdCs_Cds-CbC=S", - group = + label = "Cds-HH_Cds-Cs\H3/H-FFFFFF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *2 Cd u0 {1,S} {3,D} {7,S} +3 *1 Cd u0 {2,D} {8,S} {9,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} +6 F1s u0 {1,S} +7 F1s u0 {2,S} +8 F1s u0 {3,S} +9 F1s u0 {3,S} """, kinetics = None, ) entry( index = 699, - label = "Cds-CdCs_Cds-COC=S", - group = + label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {7,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 F1s u0 {2,S} +8 F1s u0 {2,S} """, kinetics = None, ) entry( index = 700, - label = "Cds-CdCs_Cds-CdCd", - group = + label = "Cds-HH_Cds-CdCd_cyc-FF", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {1,S} {9,D} -5 Cd u0 {2,S} {7,D} -6 Cs u0 {2,S} -7 C u0 {5,D} -8 C u0 {3,D} -9 C u0 {4,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {11,S} {12,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} {7,S} +6 Cd u0 {4,D} {10,S} +7 Cd u0 {5,S} {8,D} +8 Cd u0 {7,D} {9,S} +9 Cd u0 {8,S} {10,D} +10 Cd u0 {6,S} {9,D} +11 F1s u0 {2,S} +12 F1s u0 {2,S} """, kinetics = None, ) entry( index = 701, - label = "Cds-CdCs_Cds-CdC=S", - group = + label = "Cds-HH_Cds-CtH-FFF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 Cs u0 {1,S} -6 CS u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 702, - label = "Cds-CdCs_Cds-C=SC=S", - group = + label = "Cds-HH_Cds-CbH-FFF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 703, - label = "Cds-C=SCs_Cds", - group = + label = "Cds-HH_Cds-COH-FFF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 704, - label = "Cds-OneDeSs_Cds", - group = + label = "Cds-HH_Cds-(Cd-Cd-Cb)H-FFF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 F1s u0 {1,S} +6 F1s u0 {2,S} +7 F1s u0 {2,S} +8 Cb u0 {4,S} """, kinetics = None, ) entry( index = 705, - label = "Cds-CtSs_Cds", - group = + label = "Cds-HH_Cds-CdH-FFF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 706, - label = "Cds-CbSs_Cds", - group = + label = "Cds-HH_Cds-C=SH-FFF", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 707, - label = "Cds-COSs_Cds", - group = + label = "Cds-HH_Cds-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( index = 708, - label = "Cds-CdSs_Cds", - group = + label = "Cds-HH_Cds-OneDeCs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 709, - label = "Cds-C=SSs_Cds", - group = + label = "Cds-HH_Cds-CtCs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CS u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 710, - label = "Cds-OneDeOs_Cds", - group = + label = "Cds-HH_Cds-CbCs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 711, - label = "Cds-CtOs_Cds", - group = + label = "Cds-HH_Cds-COCs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 712, - label = "Cds-CbOs_Cds", - group = + label = "Cds-HH_Cds-CdCs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 713, - label = "Cds-COOs_Cds", - group = + label = "Cds-HH_Cds-C=SCs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 714, - label = "Cds-CdOs_Cds", - group = + label = "Cds-HH_Cds-OneDeOs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 715, - label = "Cds-C=SOs_Cds", - group = + label = "Cds-HH_Cds-CtOs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CS u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 716, - label = "Cds-TwoDe_Cds", - group = + label = "Cds-HH_Cds-CbOs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 717, - label = "Cds-CtCt_Cds", - group = + label = "Cds-HH_Cds-COOs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 718, - label = "Cds-CtCt_Cds-HH", - group = + label = "Cds-HH_Cds-CdOs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 F1s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 719, - label = "Cds-CtCt_Cds-CsH", - group = + label = "Cds-HH_Cds-C=SOs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 720, - label = "Cds-CtCt_Cds-CsCs", - group = + label = "Cds-HH_Cds-OneDeSs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 721, - label = "Cds-CtCt_Cds-OsH", - group = + label = "Cds-HH_Cds-CtSs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 722, - label = "Cds-CtCt_Cds-OsCs", - group = + label = "Cds-HH_Cds-CbSs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 723, - label = "Cds-CtCt_Cds-OsOs", - group = + label = "Cds-HH_Cds-COSs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 724, - label = "Cds-CtCt_Cds-SsH", - group = + label = "Cds-HH_Cds-CdSs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 F1s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 725, - label = "Cds-CtCt_Cds-SsCs", - group = + label = "Cds-HH_Cds-C=SSs-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 726, - label = "Cds-CtCt_Cds-SsOs", - group = + label = "Cds-HH_Cds-(Cd-Cd-Cb)H-HFCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 F1s u0 {2,S} +7 Cl1s u0 {2,S} +8 Cb u0 {4,S} """, kinetics = None, ) entry( index = 727, - label = "Cds-CtCt_Cds-SsSs", - group = + label = "Cds-HH_Cds-CdH-HFCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 728, - label = "Cds-CtCt_Cds-OneDe", - group = + label = "Cds-HH_Cds-CtH-FClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 729, - label = "Cds-CtCt_Cds-OneDeH", - group = + label = "Cds-HH_Cds-CbH-FClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 730, - label = "Cds-CtCt_Cds-CtH", - group = + label = "Cds-HH_Cds-COH-FClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 731, - label = "Cds-CtCt_Cds-CbH", - group = + label = "Cds-HH_Cds-C=SH-FClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 732, - label = "Cds-CtCt_Cds-COH", - group = + label = "Cds-HH_Cds-CdCd_cyc-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {11,S} {12,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} {7,S} +6 Cd u0 {4,D} {10,S} +7 Cd u0 {5,S} {8,D} +8 Cd u0 {7,D} {9,S} +9 Cd u0 {8,S} {10,D} +10 Cd u0 {6,S} {9,D} +11 F1s u0 {2,S} +12 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 733, - label = "Cds-CtCt_Cds-CdH", - group = + label = "Cds-HH_Cds-CtH-FClBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 734, - label = "Cds-CtCt_Cds-C=SH", - group = + label = "Cds-HH_Cds-CbH-FClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 735, - label = "Cds-CtCt_Cds-OneDeCs", - group = + label = "Cds-HH_Cds-COH-FClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 736, - label = "Cds-CtCt_Cds-CtCs", - group = + label = "Cds-HH_Cds-C=SH-FClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 737, - label = "Cds-CtCt_Cds-CbCs", - group = + label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {7,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 F1s u0 {2,S} +8 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 738, - label = "Cds-CtCt_Cds-COCs", - group = + label = "Cds-HH_Cds-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( index = 739, - label = "Cds-CtCt_Cds-CdCs", - group = + label = "Cds-HH_Cds-CtH-FBrBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 740, - label = "Cds-CtCt_Cds-C=SCs", - group = + label = "Cds-HH_Cds-CbH-FBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 741, - label = "Cds-CtCt_Cds-OneDeOs", - group = + label = "Cds-HH_Cds-COH-FBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 742, - label = "Cds-CtCt_Cds-CtOs", - group = + label = "Cds-HH_Cds-C=SH-FBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 743, - label = "Cds-CtCt_Cds-CbOs", - group = + label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {7,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 F1s u0 {2,S} +8 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 744, - label = "Cds-CtCt_Cds-COOs", - group = + label = "Cds-HH_Cds-CdCd_cyc-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {11,S} {12,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} {7,S} +6 Cd u0 {4,D} {10,S} +7 Cd u0 {5,S} {8,D} +8 Cd u0 {7,D} {9,S} +9 Cd u0 {8,S} {10,D} +10 Cd u0 {6,S} {9,D} +11 F1s u0 {2,S} +12 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 745, - label = "Cds-CtCt_Cds-CdOs", - group = + label = "Cds-HH_Cds-OneDeCs-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 746, - label = "Cds-CtCt_Cds-C=SOs", - group = + label = "Cds-HH_Cds-CtCs-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 747, - label = "Cds-CtCt_Cds-OneDeSs", - group = + label = "Cds-HH_Cds-CbCs-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 748, - label = "Cds-CtCt_Cds-CtSs", - group = + label = "Cds-HH_Cds-COCs-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 749, - label = "Cds-CtCt_Cds-CbSs", - group = + label = "Cds-HH_Cds-CdCs-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 750, - label = "Cds-CtCt_Cds-COSs", - group = + label = "Cds-HH_Cds-C=SCs-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 751, - label = "Cds-CtCt_Cds-CdSs", - group = + label = "Cds-HH_Cds-OneDeOs-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 752, - label = "Cds-CtCt_Cds-C=SSs", - group = + label = "Cds-HH_Cds-CtOs-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 753, - label = "Cds-CtCt_Cds-TwoDe", - group = + label = "Cds-HH_Cds-CbOs-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 754, - label = "Cds-CtCt_Cds-CtCt", - group = + label = "Cds-HH_Cds-COOs-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 755, - label = "Cds-CtCt_Cds-CtCb", - group = + label = "Cds-HH_Cds-CdOs-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 F1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 756, - label = "Cds-CtCt_Cds-CtCO", - group = + label = "Cds-HH_Cds-C=SOs-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 757, - label = "Cds-CtCt_Cds-CbCb", - group = + label = "Cds-HH_Cds-OneDeSs-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 758, - label = "Cds-CtCt_Cds-CbCO", - group = + label = "Cds-HH_Cds-CtSs-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 759, - label = "Cds-CtCt_Cds-COCO", - group = + label = "Cds-HH_Cds-CbSs-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 760, - label = "Cds-CtCt_Cds-CdCt", - group = + label = "Cds-HH_Cds-COSs-FBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 761, - label = "Cds-CtCt_Cds-CdCb", - group = + label = "Cds-HH_Cds-CdSs-FBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cb u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 F1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 762, - label = "Cds-CtCt_Cds-CdCO", - group = + label = "Cds-HH_Cds-C=SSs-FBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CO u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 763, - label = "Cds-CtCt_Cds-CtC=S", - group = + label = "Cds-HH_Cds-(Cd-Cd-Cb)H-HFBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 F1s u0 {2,S} +7 Br1s u0 {2,S} +8 Cb u0 {4,S} """, kinetics = None, ) entry( index = 764, - label = "Cds-CtCt_Cds-CbC=S", - group = + label = "Cds-HH_Cds-CdH-HFBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 765, - label = "Cds-CtCt_Cds-COC=S", - group = + label = "Cds-HH_Cds-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( index = 766, - label = "Cds-CtCt_Cds-CdCd", - group = + label = "Cds-HH_Cds-CtH-ClClBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Ct u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 767, - label = "Cds-CtCt_Cds-CdC=S", - group = + label = "Cds-HH_Cds-CbH-ClClBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CS u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 768, - label = "Cds-CtCt_Cds-C=SC=S", - group = + label = "Cds-HH_Cds-COH-ClClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 769, - label = "Cds-CtCb_Cds", - group = + label = "Cds-HH_Cds-C=SH-ClClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cb u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 770, - label = "Cds-CtCO_Cds", - group = + label = "Cds-HH_Cds-CtH-ClClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 CO u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 771, - label = "Cds-CbCb_Cds", - group = + label = "Cds-HH_Cds-CbH-ClClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cb u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 772, - label = "Cds-CbCO_Cds", - group = + label = "Cds-HH_Cds-COH-ClClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 CO u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 773, - label = "Cds-COCO_Cds", - group = + label = "Cds-HH_Cds-(Cd-Cd-Cb)H-ClClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} -4 CO u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +7 Cl1s u0 {2,S} +8 Cb u0 {4,S} """, kinetics = None, ) entry( index = 774, - label = "Cds-CdCt_Cds", - group = + label = "Cds-HH_Cds-CdH-ClClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 775, - label = "Cds-CdCt_Cds-HH", - group = + label = "Cds-HH_Cds-C=SH-ClClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 776, - label = "Cds-CdCt_Cds-CsH", - group = + label = "Cds-HH_Cds-CdCd_cyc-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {11,S} {12,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} {7,S} +6 Cd u0 {4,D} {10,S} +7 Cd u0 {5,S} {8,D} +8 Cd u0 {7,D} {9,S} +9 Cd u0 {8,S} {10,D} +10 Cd u0 {6,S} {9,D} +11 Cl1s u0 {2,S} +12 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 777, - label = "Cds-CdCt_Cds-CsCs", - group = + label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {7,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 Cl1s u0 {2,S} +8 Cl1s u0 {2,S} """, kinetics = None, ) entry( index = 778, - label = "Cds-CdCt_Cds-OsH", - group = + label = "Cds-HH_Cds-OneDeCs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 779, - label = "Cds-CdCt_Cds-OsCs", - group = + label = "Cds-HH_Cds-CtCs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 780, - label = "Cds-CdCt_Cds-OsOs", - group = + label = "Cds-HH_Cds-CbCs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 781, - label = "Cds-CdCt_Cds-SsH", - group = + label = "Cds-HH_Cds-COCs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 782, - label = "Cds-CdCt_Cds-SsCs", - group = + label = "Cds-HH_Cds-CdCs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 783, - label = "Cds-CdCt_Cds-SsOs", - group = + label = "Cds-HH_Cds-C=SCs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 784, - label = "Cds-CdCt_Cds-SsSs", - group = + label = "Cds-HH_Cds-OneDeOs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 785, - label = "Cds-CdCt_Cds-OneDe", - group = + label = "Cds-HH_Cds-CtOs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 786, - label = "Cds-CdCt_Cds-OneDeH", - group = + label = "Cds-HH_Cds-CbOs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 787, - label = "Cds-CdCt_Cds-CtH", - group = + label = "Cds-HH_Cds-COOs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 788, - label = "Cds-CdCt_Cds-CbH", - group = + label = "Cds-HH_Cds-CdOs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 789, - label = "Cds-CdCt_Cds-COH", - group = + label = "Cds-HH_Cds-C=SOs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 790, - label = "Cds-CdCt_Cds-CdH", - group = + label = "Cds-HH_Cds-OneDeSs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 Ct u0 {1,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 791, - label = "Cds-CdCt_Cds-C=SH", - group = + label = "Cds-HH_Cds-CtSs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 792, - label = "Cds-CdCt_Cds-OneDeCs", - group = + label = "Cds-HH_Cds-CbSs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 793, - label = "Cds-CdCt_Cds-CtCs", - group = + label = "Cds-HH_Cds-COSs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 794, - label = "Cds-CdCt_Cds-CbCs", - group = + label = "Cds-HH_Cds-CdSs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 795, - label = "Cds-CdCt_Cds-COCs", - group = + label = "Cds-HH_Cds-C=SSs-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 796, - label = "Cds-CdCt_Cds-CdCs", - group = + label = "Cds-HH_Cds-(Cd-Cd-Cb)H-HClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 Ct u0 {1,S} -6 Cs u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 Cl1s u0 {2,S} +7 Cl1s u0 {2,S} +8 Cb u0 {4,S} """, kinetics = None, ) entry( index = 797, - label = "Cds-CdCt_Cds-C=SCs", - group = + label = "Cds-HH_Cds-CdH-HClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 798, - label = "Cds-CdCt_Cds-OneDeOs", - group = + label = "Cds-HH_Cds-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( index = 799, - label = "Cds-CdCt_Cds-CtOs", - group = + label = "Cds-HH_Cds-CtH-ClBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 800, - label = "Cds-CdCt_Cds-CbOs", - group = + label = "Cds-HH_Cds-CbH-ClBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 801, - label = "Cds-CdCt_Cds-COOs", - group = + label = "Cds-HH_Cds-COH-ClBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 802, - label = "Cds-CdCt_Cds-CdOs", - group = + label = "Cds-HH_Cds-C=SH-ClBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 803, - label = "Cds-CdCt_Cds-C=SOs", - group = + label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {7,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 Cl1s u0 {2,S} +8 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 804, - label = "Cds-CdCt_Cds-OneDeSs", - group = + label = "Cds-HH_Cds-CdCd_cyc-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {11,S} {12,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} {7,S} +6 Cd u0 {4,D} {10,S} +7 Cd u0 {5,S} {8,D} +8 Cd u0 {7,D} {9,S} +9 Cd u0 {8,S} {10,D} +10 Cd u0 {6,S} {9,D} +11 Cl1s u0 {2,S} +12 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 805, - label = "Cds-CdCt_Cds-CtSs", - group = + label = "Cds-HH_Cds-OneDeCs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 806, - label = "Cds-CdCt_Cds-CbSs", - group = + label = "Cds-HH_Cds-CtCs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 807, - label = "Cds-CdCt_Cds-COSs", - group = + label = "Cds-HH_Cds-CbCs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 808, - label = "Cds-CdCt_Cds-CdSs", - group = + label = "Cds-HH_Cds-COCs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 809, - label = "Cds-CdCt_Cds-C=SSs", - group = + label = "Cds-HH_Cds-CdCs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 810, - label = "Cds-CdCt_Cds-TwoDe", - group = + label = "Cds-HH_Cds-C=SCs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 811, - label = "Cds-CdCt_Cds-CtCt", - group = + label = "Cds-HH_Cds-OneDeOs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 812, - label = "Cds-CdCt_Cds-CtCb", - group = + label = "Cds-HH_Cds-CtOs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 813, - label = "Cds-CdCt_Cds-CtCO", - group = + label = "Cds-HH_Cds-CbOs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 814, - label = "Cds-CdCt_Cds-CbCb", - group = + label = "Cds-HH_Cds-COOs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 815, - label = "Cds-CdCt_Cds-CbCO", - group = + label = "Cds-HH_Cds-CdOs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 816, - label = "Cds-CdCt_Cds-COCO", - group = + label = "Cds-HH_Cds-C=SOs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 817, - label = "Cds-CdCt_Cds-CdCt", - group = + label = "Cds-HH_Cds-OneDeSs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 Ct u0 {1,S} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 818, - label = "Cds-CdCt_Cds-CdCb", - group = + label = "Cds-HH_Cds-CtSs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 Ct u0 {1,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 819, - label = "Cds-CdCt_Cds-CdCO", - group = + label = "Cds-HH_Cds-CbSs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 Ct u0 {1,S} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 820, - label = "Cds-CdCt_Cds-CtC=S", - group = + label = "Cds-HH_Cds-COSs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 821, - label = "Cds-CdCt_Cds-CbC=S", - group = + label = "Cds-HH_Cds-CdSs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 822, - label = "Cds-CdCt_Cds-COC=S", - group = + label = "Cds-HH_Cds-C=SSs-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 823, - label = "Cds-CdCt_Cds-CdCd", - group = + label = "Cds-HH_Cds-(Cd-Cd-Cb)H-HClBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {1,S} {9,D} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} -8 C u0 {3,D} -9 C u0 {4,D} +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 Cl1s u0 {2,S} +7 Br1s u0 {2,S} +8 Cb u0 {4,S} """, kinetics = None, ) entry( index = 824, - label = "Cds-CdCt_Cds-CdC=S", - group = + label = "Cds-HH_Cds-CdH-HClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {5,S} -2 *2 Cd u0 {1,D} {4,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {2,S} {8,D} -5 Ct u0 {1,S} -6 CS u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 825, - label = "Cds-CdCt_Cds-C=SC=S", - group = + label = "Cds-HH_Cds-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( index = 826, - label = "Cds-CdCb_Cds", - group = + label = "Cds-HH_Cds-CtH-BrBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cb u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 827, - label = "Cds-CdCO_Cds", - group = + label = "Cds-HH_Cds-CbH-BrBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CO u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 828, - label = "Cds-CtC=S_Cds", - group = + label = "Cds-HH_Cds-COH-BrBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 CS u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 829, - label = "Cds-CbC=S_Cds", - group = + label = "Cds-HH_Cds-(Cd-Cd-Cb)H-BrBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 CS u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 Br1s u0 {1,S} +6 Br1s u0 {2,S} +7 Br1s u0 {2,S} +8 Cb u0 {4,S} """, kinetics = None, ) entry( index = 830, - label = "Cds-COC=S_Cds", - group = + label = "Cds-HH_Cds-CdH-BrBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} -4 CS u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 831, - label = "Cds-CdCd_Cds", - group = + label = "Cds-HH_Cds-C=SH-BrBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 832, - label = "Cds-CdCd_Cds-HH", - group = + label = "Cds-HH_Cds-OneDeCs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 833, - label = "Cds-CdCd_Cds-CsH", - group = + label = "Cds-HH_Cds-CtCs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 834, - label = "Cds-CdCd_Cds-CsCs", - group = + label = "Cds-HH_Cds-CbCs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 835, - label = "Cds-CdCd_Cds-OsH", - group = + label = "Cds-HH_Cds-COCs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 836, - label = "Cds-CdCd_Cds-OsCs", - group = + label = "Cds-HH_Cds-CdCs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 837, - label = "Cds-CdCd_Cds-OsOs", - group = + label = "Cds-HH_Cds-C=SCs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 838, - label = "Cds-CdCd_Cds-SsH", - group = + label = "Cds-HH_Cds-OneDeOs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 839, - label = "Cds-CdCd_Cds-SsCs", - group = + label = "Cds-HH_Cds-CtOs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 840, - label = "Cds-CdCd_Cds-SsOs", - group = + label = "Cds-HH_Cds-CbOs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 841, - label = "Cds-CdCd_Cds-SsSs", - group = + label = "Cds-HH_Cds-COOs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 S2s u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 842, - label = "Cds-CdCd_Cds-OneDe", - group = + label = "Cds-HH_Cds-CdOs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 843, - label = "Cds-CdCd_Cds-OneDeH", - group = + label = "Cds-HH_Cds-C=SOs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 844, - label = "Cds-CdCd_Cds-CtH", - group = + label = "Cds-HH_Cds-OneDeSs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 845, - label = "Cds-CdCd_Cds-CbH", - group = + label = "Cds-HH_Cds-CtSs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( index = 846, - label = "Cds-CdCd_Cds-COH", - group = + label = "Cds-HH_Cds-CbSs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( index = 847, - label = "Cds-CdCd_Cds-CdH", - group = + label = "Cds-HH_Cds-COSs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( index = 848, - label = "Cds-CdCd_Cds-C=SH", - group = + label = "Cds-HH_Cds-CdSs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 849, - label = "Cds-CdCd_Cds-OneDeCs", - group = + label = "Cds-HH_Cds-C=SSs-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( index = 850, - label = "Cds-CdCd_Cds-CtCs", - group = + label = "Cds-HH_Cds-(Cd-Cd-Cb)H-HBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 Br1s u0 {2,S} +7 Br1s u0 {2,S} +8 Cb u0 {4,S} """, kinetics = None, ) entry( index = 851, - label = "Cds-CdCd_Cds-CbCs", - group = + label = "Cds-HH_Cds-CdH-HBrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( index = 852, - label = "Cds-CdCd_Cds-COCs", - group = + label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {7,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 Br1s u0 {2,S} +8 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 853, - label = "Cds-CdCd_Cds-CdCs", - group = + label = "Cds-HH_Cds-CdCd_cyc-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 Cs u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {11,S} {12,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {3,D} {7,S} +6 Cd u0 {4,D} {10,S} +7 Cd u0 {5,S} {8,D} +8 Cd u0 {7,D} {9,S} +9 Cd u0 {8,S} {10,D} +10 Cd u0 {6,S} {9,D} +11 Br1s u0 {2,S} +12 Br1s u0 {2,S} """, kinetics = None, ) entry( index = 854, - label = "Cds-CdCd_Cds-C=SCs", - group = + label = "Cds-Cs/H_or_Val7/Cds", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 [H,Val7] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( index = 855, - label = "Cds-CdCd_Cds-OneDeOs", - group = + label = "Cds-CsH_Cds", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( index = 856, - label = "Cds-CdCd_Cds-CtOs", - group = + label = "Cds-CsH_Cds-HH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( index = 857, - label = "Cds-CdCd_Cds-CbOs", - group = + label = "Cds-Cs\O2s/H_Cds-HH", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +3 Cs u0 {1,S} {7,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 O2s u0 {3,S} """, kinetics = None, ) entry( index = 858, - label = "Cds-CdCd_Cds-COOs", - group = + label = "Cds-CsH_Cds-CsH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( index = 859, - label = "Cds-CdCd_Cds-CdOs", - group = + label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cs u0 {2,S} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {3,S} {5,D} +7 H u0 {1,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 860, + label = "Cds-CsH_Cds-CsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 861, + label = "Cds-CsH_Cds-OsH", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +3 Cs u0 {1,S} +4 H u0 {1,S} 5 O2s u0 {2,S} -6 Cd u0 {2,S} {9,D} -7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {6,D} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 860, - label = "Cds-CdCd_Cds-C=SOs", - group = + index = 862, + label = "Cds-CsH_Cds-OsCs", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +3 Cs u0 {1,S} +4 H u0 {1,S} 5 O2s u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 861, - label = "Cds-CdCd_Cds-OneDeSs", - group = + index = 863, + label = "Cds-CsH_Cds-OsOs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 862, - label = "Cds-CdCd_Cds-CtSs", - group = + index = 864, + label = "Cds-CsH_Cds-SsH", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +3 Cs u0 {1,S} +4 H u0 {1,S} 5 S2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 863, - label = "Cds-CdCd_Cds-CbSs", - group = + index = 865, + label = "Cds-CsH_Cds-SsCs", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +3 Cs u0 {1,S} +4 H u0 {1,S} 5 S2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 864, - label = "Cds-CdCd_Cds-COSs", - group = + index = 866, + label = "Cds-CsH_Cds-SsOs", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +3 Cs u0 {1,S} +4 H u0 {1,S} 5 S2s u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 865, - label = "Cds-CdCd_Cds-CdSs", - group = + index = 867, + label = "Cds-CsH_Cds-SsSs", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +3 Cs u0 {1,S} +4 H u0 {1,S} 5 S2s u0 {2,S} -6 Cd u0 {2,S} {9,D} -7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {6,D} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 866, - label = "Cds-CdCd_Cds-C=SSs", - group = + index = 868, + label = "Cds-CsH_Cds-OneDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 869, + label = "Cds-CsH_Cds-OneDeH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 870, + label = "Cds-CsH_Cds-CtH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 871, + label = "Cds-CsH_Cds-CbH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 872, + label = "Cds-CsH_Cds-CbH-indene", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 H u0 {1,S} +7 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 873, + label = "Cds-CsH_Cds-CbH-dihydronaphthalene", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {4,B} {6,S} +6 Cs u0 {3,S} {5,S} +7 H u0 {1,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 874, + label = "Cds-CsH_Cds-COH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 875, + label = "Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {7,S} +2 *1 Cd u0 {1,D} {8,S} {9,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {5,D} {10,S} +7 H u0 {1,S} +8 Cs u0 {2,S} +9 H u0 {2,S} +10 Cd u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 876, + label = "Cds-CsH_Cds-(Cd-Cd-Cd)H", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 Cs u0 {2,S} +7 H u0 {2,S} +8 Cd u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 877, + label = "Cds-CsH_Cds-Cd(Cd)H", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 878, + label = "Cds-CsH_Cds-CdH", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 879, + label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 H u0 {1,S} +7 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 880, + label = "Cds-CsH_Cds-C=SH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 881, + label = "Cds-CsH_Cds-OneDeCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 882, + label = "Cds-CsH_Cds-CtCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 883, + label = "Cds-CsH_Cds-CbCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 884, + label = "Cds-CsH_Cds-CbCs-dihydronaphthalene", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {4,B} {6,S} +6 Cs u0 {3,S} {5,S} +7 H u0 {1,S} +8 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 885, + label = "Cds-CsH_Cds-COCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 886, + label = "Cds-CsH_Cds-CdCs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 887, + label = "Cds-CsH_Cds-C=SCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 888, + label = "Cds-CsH_Cds-OneDeOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 889, + label = "Cds-CsH_Cds-CtOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 890, + label = "Cds-CsH_Cds-CbOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 891, + label = "Cds-CsH_Cds-COOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 892, + label = "Cds-CsH_Cds-CdOs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 893, + label = "Cds-CsH_Cds-C=SOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 894, + label = "Cds-CsH_Cds-OneDeSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 895, + label = "Cds-CsH_Cds-CtSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 896, + label = "Cds-CsH_Cds-CbSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 897, + label = "Cds-CsH_Cds-COSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 898, + label = "Cds-CsH_Cds-CdSs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 899, + label = "Cds-CsH_Cds-C=SSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 900, + label = "Cds-CsH_Cds-TwoDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 901, + label = "Cds-CsH_Cds-CtCt", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 902, + label = "Cds-CsH_Cds-CtCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 903, + label = "Cds-CsH_Cds-CtCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 904, + label = "Cds-CsH_Cds-CbCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 905, + label = "Cds-CsH_Cds-CbCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 906, + label = "Cds-CsH_Cds-COCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 907, + label = "Cds-CsH_Cds-CdCt", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 908, + label = "Cds-CsH_Cds-CdCb", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 909, + label = "Cds-CsH_Cds-CdCO", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 910, + label = "Cds-CsH_Cds-CtC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 911, + label = "Cds-CsH_Cds-CbC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 912, + label = "Cds-CsH_Cds-COC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 913, + label = "Cds-CsH_Cds-CdCd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 914, + label = "Cds-CsH_Cds-CdC=S", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 915, + label = "Cds-CsH_Cds-C=SC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 916, + label = "Cds-Cs\O2s/H_Cds-HH-HHCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 Cl1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 917, + label = "Cds-Cs\O2s/H_Cds-HH-HHBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 Br1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 918, + label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cs u0 {2,S} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {3,S} {5,D} +7 H u0 {1,S} +8 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 919, + label = "Cds-Cs\O2s/H_Cds-HH-HFCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 Cl1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 920, + label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cs u0 {2,S} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {3,S} {5,D} +7 H u0 {1,S} +8 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 921, + label = "Cds-Cs\O2s/H_Cds-HH-HFF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 F1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 922, + label = "Cds-Cs\O2s/H_Cds-HH-HFBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 Br1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 923, + label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cs u0 {2,S} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {3,S} {5,D} +7 H u0 {1,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 924, + label = "Cds-Cs\O2s/H_Cds-HH-HClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 925, + label = "Cds-Cs\O2s/H_Cds-HH-HClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 926, + label = "Cds-Cs\O2s/H_Cds-HH-HBrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 927, + label = "Cds-CsH_Cds-CtH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 928, + label = "Cds-CsH_Cds-CbH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 929, + label = "Cds-CsH_Cds-CbH-indene-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 H u0 {1,S} +7 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 930, + label = "Cds-CsH_Cds-CbH-dihydronaphthalene-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {4,B} {6,S} +6 Cs u0 {3,S} {5,S} +7 H u0 {1,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 931, + label = "Cds-CsH_Cds-COH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 932, + label = "Cds-CsH_Cds-C=SH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 933, + label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 H u0 {1,S} +7 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 934, + label = "Cds-Cs\O2s/H_Cds-HH-HHF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 F1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 935, + label = "Cds-CsH_Cds-CtH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 936, + label = "Cds-CsH_Cds-CbH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 937, + label = "Cds-CsH_Cds-CbH-indene-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 H u0 {1,S} +7 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 938, + label = "Cds-CsH_Cds-CbH-dihydronaphthalene-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {4,B} {6,S} +6 Cs u0 {3,S} {5,S} +7 H u0 {1,S} +8 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 939, + label = "Cds-CsH_Cds-COH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 940, + label = "Cds-CsH_Cds-C=SH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 941, + label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 H u0 {1,S} +7 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 942, + label = "Cds-CsH_Cds-CtH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 943, + label = "Cds-CsH_Cds-CbH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 944, + label = "Cds-CsH_Cds-CbH-indene-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 H u0 {1,S} +7 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 945, + label = "Cds-CsH_Cds-CbH-dihydronaphthalene-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {4,B} {6,S} +6 Cs u0 {3,S} {5,S} +7 H u0 {1,S} +8 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 946, + label = "Cds-CsH_Cds-COH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 947, + label = "Cds-CsH_Cds-C=SH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 948, + label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 H u0 {1,S} +7 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 949, + label = "Cds-CsH_Cds-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 950, + label = "Cds-CsH_Cds-OneDeCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 951, + label = "Cds-CsH_Cds-CtCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 952, + label = "Cds-CsH_Cds-CbCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 953, + label = "Cds-CsH_Cds-CbCs-dihydronaphthalene-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {4,B} {6,S} +6 Cs u0 {3,S} {5,S} +7 F1s u0 {1,S} +8 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 954, + label = "Cds-CsH_Cds-COCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 955, + label = "Cds-CsH_Cds-CdCs-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 956, + label = "Cds-CsH_Cds-C=SCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 957, + label = "Cds-CsH_Cds-OneDeOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 958, + label = "Cds-CsH_Cds-CtOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 959, + label = "Cds-CsH_Cds-CbOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 960, + label = "Cds-CsH_Cds-COOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 961, + label = "Cds-CsH_Cds-CdOs-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 962, + label = "Cds-CsH_Cds-C=SOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 963, + label = "Cds-CsH_Cds-OneDeSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 964, + label = "Cds-CsH_Cds-CtSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 965, + label = "Cds-CsH_Cds-CbSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 966, + label = "Cds-CsH_Cds-COSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 967, + label = "Cds-CsH_Cds-CdSs-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 968, + label = "Cds-CsH_Cds-C=SSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 969, + label = "Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H-HF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {7,S} +2 *1 Cd u0 {1,D} {8,S} {9,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {5,D} {10,S} +7 H u0 {1,S} +8 Cs u0 {2,S} +9 F1s u0 {2,S} +10 Cd u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 970, + label = "Cds-CsH_Cds-(Cd-Cd-Cd)H-HF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 Cs u0 {2,S} +7 F1s u0 {2,S} +8 Cd u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 971, + label = "Cds-CsH_Cds-Cd(Cd)H-HF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +7 Cd u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 972, + label = "Cds-CsH_Cds-CdH-HF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 973, + label = "Cds-CsH_Cds-CtH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 974, + label = "Cds-CsH_Cds-CbH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 975, + label = "Cds-CsH_Cds-CbH-indene-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 F1s u0 {1,S} +7 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 976, + label = "Cds-CsH_Cds-CbH-dihydronaphthalene-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {4,B} {6,S} +6 Cs u0 {3,S} {5,S} +7 F1s u0 {1,S} +8 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 977, + label = "Cds-CsH_Cds-COH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 978, + label = "Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H-FF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {7,S} +2 *1 Cd u0 {1,D} {8,S} {9,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {5,D} {10,S} +7 F1s u0 {1,S} +8 Cs u0 {2,S} +9 F1s u0 {2,S} +10 Cd u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 979, + label = "Cds-CsH_Cds-(Cd-Cd-Cd)H-FF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 F1s u0 {1,S} +6 Cs u0 {2,S} +7 F1s u0 {2,S} +8 Cd u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 980, + label = "Cds-CsH_Cds-Cd(Cd)H-FF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +7 Cd u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 981, + label = "Cds-CsH_Cds-CdH-FF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 982, + label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 F1s u0 {1,S} +7 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 983, + label = "Cds-CsH_Cds-C=SH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 984, + label = "Cds-Cs\O2s/H_Cds-HH-FClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 985, + label = "Cds-Cs\O2s/H_Cds-HH-FBrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 986, + label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cs u0 {2,S} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {3,S} {5,D} +7 F1s u0 {1,S} +8 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 987, + label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cs u0 {2,S} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {3,S} {5,D} +7 F1s u0 {1,S} +8 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 988, + label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cs u0 {2,S} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {3,S} {5,D} +7 F1s u0 {1,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 989, + label = "Cds-CsH_Cds-CtH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 990, + label = "Cds-CsH_Cds-CbH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 991, + label = "Cds-CsH_Cds-CbH-indene-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 F1s u0 {1,S} +7 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 992, + label = "Cds-CsH_Cds-CbH-dihydronaphthalene-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {4,B} {6,S} +6 Cs u0 {3,S} {5,S} +7 F1s u0 {1,S} +8 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 993, + label = "Cds-CsH_Cds-COH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 994, + label = "Cds-CsH_Cds-C=SH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 995, + label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 F1s u0 {1,S} +7 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 996, + label = "Cds-Cs\O2s/H_Cds-HH-FClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 997, + label = "Cds-Cs\O2s/H_Cds-HH-FFF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 F1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 998, + label = "Cds-Cs\O2s/H_Cds-HH-FFBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 Br1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 999, + label = "Cds-Cs\O2s/H_Cds-HH-FFCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 Cl1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1000, + label = "Cds-CsH_Cds-CtH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1001, + label = "Cds-CsH_Cds-CbH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1002, + label = "Cds-CsH_Cds-CbH-indene-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 F1s u0 {1,S} +7 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1003, + label = "Cds-CsH_Cds-CbH-dihydronaphthalene-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {4,B} {6,S} +6 Cs u0 {3,S} {5,S} +7 F1s u0 {1,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1004, + label = "Cds-CsH_Cds-COH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1005, + label = "Cds-CsH_Cds-C=SH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1006, + label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 F1s u0 {1,S} +7 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1007, + label = "Cds-CsH_Cds-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1008, + label = "Cds-CsH_Cds-OneDeCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1009, + label = "Cds-CsH_Cds-CtCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1010, + label = "Cds-CsH_Cds-CbCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1011, + label = "Cds-CsH_Cds-CbCs-dihydronaphthalene-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {4,B} {6,S} +6 Cs u0 {3,S} {5,S} +7 Cl1s u0 {1,S} +8 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1012, + label = "Cds-CsH_Cds-COCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1013, + label = "Cds-CsH_Cds-CdCs-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1014, + label = "Cds-CsH_Cds-C=SCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1015, + label = "Cds-CsH_Cds-OneDeOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1016, + label = "Cds-CsH_Cds-CtOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1017, + label = "Cds-CsH_Cds-CbOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1018, + label = "Cds-CsH_Cds-COOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1019, + label = "Cds-CsH_Cds-CdOs-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1020, + label = "Cds-CsH_Cds-C=SOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1021, + label = "Cds-CsH_Cds-OneDeSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1022, + label = "Cds-CsH_Cds-CtSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1023, + label = "Cds-CsH_Cds-CbSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1024, + label = "Cds-CsH_Cds-COSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1025, + label = "Cds-CsH_Cds-CdSs-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1026, + label = "Cds-CsH_Cds-C=SSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1027, + label = "Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H-HCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {7,S} +2 *1 Cd u0 {1,D} {8,S} {9,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {5,D} {10,S} +7 H u0 {1,S} +8 Cs u0 {2,S} +9 Cl1s u0 {2,S} +10 Cd u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 1028, + label = "Cds-CsH_Cds-(Cd-Cd-Cd)H-HCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 Cs u0 {2,S} +7 Cl1s u0 {2,S} +8 Cd u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 1029, + label = "Cds-CsH_Cds-Cd(Cd)H-HCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +7 Cd u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1030, + label = "Cds-CsH_Cds-CdH-HCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1031, + label = "Cds-Cs\O2s/H_Cds-HH-ClBrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1032, + label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cs u0 {2,S} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {3,S} {5,D} +7 Cl1s u0 {1,S} +8 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1033, + label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cs u0 {2,S} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {3,S} {5,D} +7 Cl1s u0 {1,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1034, + label = "Cds-CsH_Cds-CtH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1035, + label = "Cds-CsH_Cds-CbH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1036, + label = "Cds-CsH_Cds-CbH-indene-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 Cl1s u0 {1,S} +7 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1037, + label = "Cds-CsH_Cds-CbH-dihydronaphthalene-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {4,B} {6,S} +6 Cs u0 {3,S} {5,S} +7 Cl1s u0 {1,S} +8 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1038, + label = "Cds-CsH_Cds-COH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1039, + label = "Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H-ClCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {7,S} +2 *1 Cd u0 {1,D} {8,S} {9,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {5,D} {10,S} +7 Cl1s u0 {1,S} +8 Cs u0 {2,S} +9 Cl1s u0 {2,S} +10 Cd u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 1040, + label = "Cds-CsH_Cds-(Cd-Cd-Cd)H-ClCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 Cl1s u0 {1,S} +6 Cs u0 {2,S} +7 Cl1s u0 {2,S} +8 Cd u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 1041, + label = "Cds-CsH_Cds-Cd(Cd)H-ClCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +7 Cd u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1042, + label = "Cds-CsH_Cds-CdH-ClCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1043, + label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 Cl1s u0 {1,S} +7 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1044, + label = "Cds-CsH_Cds-C=SH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1045, + label = "Cds-CsH_Cds-CtH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1046, + label = "Cds-CsH_Cds-CbH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1047, + label = "Cds-CsH_Cds-CbH-indene-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 Cl1s u0 {1,S} +7 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1048, + label = "Cds-CsH_Cds-CbH-dihydronaphthalene-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {4,B} {6,S} +6 Cs u0 {3,S} {5,S} +7 Cl1s u0 {1,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1049, + label = "Cds-CsH_Cds-COH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1050, + label = "Cds-CsH_Cds-C=SH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1051, + label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 Cl1s u0 {1,S} +7 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1052, + label = "Cds-Cs\O2s/H_Cds-HH-ClClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1053, + label = "Cds-Cs\O2s/H_Cds-HH-ClClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1054, + label = "Cds-CsH_Cds-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1055, + label = "Cds-CsH_Cds-CtH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1056, + label = "Cds-CsH_Cds-CbH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1057, + label = "Cds-CsH_Cds-CbH-indene-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 Br1s u0 {1,S} +7 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1058, + label = "Cds-CsH_Cds-CbH-dihydronaphthalene-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {4,B} {6,S} +6 Cs u0 {3,S} {5,S} +7 Br1s u0 {1,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1059, + label = "Cds-CsH_Cds-COH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1060, + label = "Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H-BrBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {7,S} +2 *1 Cd u0 {1,D} {8,S} {9,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {5,D} {10,S} +7 Br1s u0 {1,S} +8 Cs u0 {2,S} +9 Br1s u0 {2,S} +10 Cd u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 1061, + label = "Cds-CsH_Cds-(Cd-Cd-Cd)H-BrBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 Br1s u0 {1,S} +6 Cs u0 {2,S} +7 Br1s u0 {2,S} +8 Cd u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 1062, + label = "Cds-CsH_Cds-Cd(Cd)H-BrBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +7 Cd u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1063, + label = "Cds-CsH_Cds-CdH-BrBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1064, + label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 Br1s u0 {1,S} +7 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1065, + label = "Cds-CsH_Cds-C=SH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1066, + label = "Cds-Cs\O2s/H_Cds-HH-BrBrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +7 O2s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1067, + label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cs u0 {2,S} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {3,S} {5,D} +7 Br1s u0 {1,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1068, + label = "Cds-CsH_Cds-OneDeCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1069, + label = "Cds-CsH_Cds-CtCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1070, + label = "Cds-CsH_Cds-CbCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1071, + label = "Cds-CsH_Cds-CbCs-dihydronaphthalene-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cs u0 {1,S} {6,S} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {4,B} {6,S} +6 Cs u0 {3,S} {5,S} +7 Br1s u0 {1,S} +8 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1072, + label = "Cds-CsH_Cds-COCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1073, + label = "Cds-CsH_Cds-CdCs-Br", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1074, + label = "Cds-CsH_Cds-C=SCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1075, + label = "Cds-CsH_Cds-OneDeOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1076, + label = "Cds-CsH_Cds-CtOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1077, + label = "Cds-CsH_Cds-CbOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1078, + label = "Cds-CsH_Cds-COOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1079, + label = "Cds-CsH_Cds-CdOs-Br", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1080, + label = "Cds-CsH_Cds-C=SOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1081, + label = "Cds-CsH_Cds-OneDeSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1082, + label = "Cds-CsH_Cds-CtSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1083, + label = "Cds-CsH_Cds-CbSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1084, + label = "Cds-CsH_Cds-COSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1085, + label = "Cds-CsH_Cds-CdSs-Br", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1086, + label = "Cds-CsH_Cds-C=SSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1087, + label = "Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H-HBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {7,S} +2 *1 Cd u0 {1,D} {8,S} {9,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {5,D} {10,S} +7 H u0 {1,S} +8 Cs u0 {2,S} +9 Br1s u0 {2,S} +10 Cd u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 1088, + label = "Cds-CsH_Cds-(Cd-Cd-Cd)H-HBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 Cs u0 {2,S} +7 Br1s u0 {2,S} +8 Cd u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 1089, + label = "Cds-CsH_Cds-Cd(Cd)H-HBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +7 Cd u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1090, + label = "Cds-CsH_Cds-CdH-HBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1091, + label = "Cds-CsCs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1092, + label = "Cds-CsCs_Cds-CsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1093, + label = "Cds-CsCs_Cds-OsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1094, + label = "Cds-CsCs_Cds-OsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1095, + label = "Cds-CsCs_Cds-SsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1096, + label = "Cds-CsCs_Cds-SsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1097, + label = "Cds-CsCs_Cds-SsSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1098, + label = "Cds-CsCs_Cds-OneDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1099, + label = "Cds-CsCs_Cds-OneDeCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1100, + label = "Cds-CsCs_Cds-CtCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1101, + label = "Cds-CsCs_Cds-CbCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1102, + label = "Cds-CsCs_Cds-COCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1103, + label = "Cds-CsCs_Cds-CdCs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1104, + label = "Cds-CsCs_Cds-C=SCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1105, + label = "Cds-CsCs_Cds-OneDeOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1106, + label = "Cds-CsCs_Cds-CtOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1107, + label = "Cds-CsCs_Cds-CbOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1108, + label = "Cds-CsCs_Cds-COOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1109, + label = "Cds-CsCs_Cds-CdOs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1110, + label = "Cds-CsCs_Cds-C=SOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1111, + label = "Cds-CsCs_Cds-OneDeSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1112, + label = "Cds-CsCs_Cds-CtSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1113, + label = "Cds-CsCs_Cds-CbSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1114, + label = "Cds-CsCs_Cds-COSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1115, + label = "Cds-CsCs_Cds-CdSs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1116, + label = "Cds-CsCs_Cds-C=SSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1117, + label = "Cds-CsCs_Cds-OneDeH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1118, + label = "Cds-CsCs_Cds-CtH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1119, + label = "Cds-CsCs_Cds-CbH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1120, + label = "Cds-CsCs_Cds-COH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1121, + label = "Cds-CsCs_Cds-CdH", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1122, + label = "Cds-CsCs_Cds-C=SH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1123, + label = "Cds-CsCs_Cds-TwoDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1124, + label = "Cds-CsCs_Cds-CtCt", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1125, + label = "Cds-CsCs_Cds-CtCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1126, + label = "Cds-CsCs_Cds-CtCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1127, + label = "Cds-CsCs_Cds-CbCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1128, + label = "Cds-CsCs_Cds-CbCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1129, + label = "Cds-CsCs_Cds-COCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1130, + label = "Cds-CsCs_Cds-CdCt", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1131, + label = "Cds-CsCs_Cds-CdCb", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1132, + label = "Cds-CsCs_Cds-CdCO", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1133, + label = "Cds-CsCs_Cds-CtC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1134, + label = "Cds-CsCs_Cds-CbC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1135, + label = "Cds-CsCs_Cds-COC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1136, + label = "Cds-CsCs_Cds-(Cd-Cd-Cd)Cd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 Cd u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cd u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 1137, + label = "Cds-CsCs_Cds-CdCd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1138, + label = "Cds-CsCs_Cds-CdC=S", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1139, + label = "Cds-CsCs_Cds-C=SC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1140, + label = "Cds-CsCs_Cds-CtH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1141, + label = "Cds-CsCs_Cds-CbH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1142, + label = "Cds-CsCs_Cds-COH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1143, + label = "Cds-CsCs_Cds-CdH-Br", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1144, + label = "Cds-CsCs_Cds-C=SH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1145, + label = "Cds-CsCs_Cds-CtH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1146, + label = "Cds-CsCs_Cds-CbH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1147, + label = "Cds-CsCs_Cds-COH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1148, + label = "Cds-CsCs_Cds-CdH-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1149, + label = "Cds-CsCs_Cds-C=SH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1150, + label = "Cds-CsCs_Cds-CtH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1151, + label = "Cds-CsCs_Cds-CbH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1152, + label = "Cds-CsCs_Cds-COH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1153, + label = "Cds-CsCs_Cds-CdH-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1154, + label = "Cds-CsCs_Cds-C=SH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1155, + label = "Cds-CsCs_Cds-SsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1156, + label = "Cds-CsCs_Cds-SsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1157, + label = "Cds-CsCs_Cds-SsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1158, + label = "Cds-CsCs_Cds-SsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1159, + label = "Cds-CsCs_Cds-CsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1160, + label = "Cds-CsCs_Cds-CsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1161, + label = "Cds-CsCs_Cds-CsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1162, + label = "Cds-CsCs_Cds-CsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1163, + label = "Cds-CsCs_Cds-OsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1164, + label = "Cds-CsCs_Cds-OsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1165, + label = "Cds-CsCs_Cds-OsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1166, + label = "Cds-CsCs_Cds-OsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1167, + label = "Cds-CsCs_Cds-HH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1168, + label = "Cds-CsCs_Cds-HH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1169, + label = "Cds-CsCs_Cds-HH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1170, + label = "Cds-CsCs_Cds-HH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1171, + label = "Cds-CsCs_Cds-HH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1172, + label = "Cds-CsCs_Cds-HH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1173, + label = "Cds-CsCs_Cds-HH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1174, + label = "Cds-CsCs_Cds-HH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1175, + label = "Cds-CsCs_Cds-HH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1176, + label = "Cds-CsCs_Cds-HH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1177, + label = "Cds-Ss/H_or_Val7/Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 S2s u0 {1,S} +4 [H,Val7] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1178, + label = "Cds-SsH_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 S2s u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1179, + label = "Cds-SsH_Cds-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 S2s u0 {1,S} +4 F1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1180, + label = "Cds-SsH_Cds-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 S2s u0 {1,S} +4 Cl1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1181, + label = "Cds-SsH_Cds-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 S2s u0 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1182, + label = "Cds-SsCs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1183, + label = "Cds-SsSs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1184, + label = "Cds-N3s/H_or_Val7/Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 N3s u0 {1,S} +4 [H,Val7] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1185, + label = "Cds-N3sH_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 N3s u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1186, + label = "Cds-N3sH_Cds-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 N3s u0 {1,S} +4 F1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1187, + label = "Cds-N3sH_Cds-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 N3s u0 {1,S} +4 Cl1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1188, + label = "Cds-N3sH_Cds-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 N3s u0 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1189, + label = "Cds-Os/H_or_Val7/Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 [H,Val7] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1190, + label = "Cds-OsH_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1191, + label = "Cds-OsH_Cds-CsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1192, + label = "Cds-OsH_Cds-CsH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1193, + label = "Cds-OsH_Cds-CsH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1194, + label = "Cds-OsH_Cds-CsH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1195, + label = "Cds-OsH_Cds-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 F1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1196, + label = "Cds-OsH_Cds-CsH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1197, + label = "Cds-OsH_Cds-CsH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1198, + label = "Cds-OsH_Cds-CsH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1199, + label = "Cds-OsH_Cds-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 Cl1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1200, + label = "Cds-OsH_Cds-CsH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1201, + label = "Cds-OsH_Cds-CsH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1202, + label = "Cds-OsH_Cds-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1203, + label = "Cds-OsH_Cds-CsH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1204, + label = "Cds-OsCs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1205, + label = "Cds-OsOs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1206, + label = "Cds-OsSs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1207, + label = "Cds-OneDe_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1208, + label = "Cds-OneDeCs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1209, + label = "Cds-CtCs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1210, + label = "Cds-CtCs_Cds-CsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1211, + label = "Cds-CtCs_Cds-OsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1212, + label = "Cds-CtCs_Cds-OsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1213, + label = "Cds-CtCs_Cds-SsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1214, + label = "Cds-CtCs_Cds-SsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1215, + label = "Cds-CtCs_Cds-SsSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1216, + label = "Cds-CtCs_Cds-OneDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1217, + label = "Cds-CtCs_Cds-OneDeCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1218, + label = "Cds-CtCs_Cds-CtCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1219, + label = "Cds-CtCs_Cds-CbCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1220, + label = "Cds-CtCs_Cds-COCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1221, + label = "Cds-CtCs_Cds-CdCs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1222, + label = "Cds-CtCs_Cds-C=SCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1223, + label = "Cds-CtCs_Cds-OneDeOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1224, + label = "Cds-CtCs_Cds-CtOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1225, + label = "Cds-CtCs_Cds-CbOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1226, + label = "Cds-CtCs_Cds-COOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1227, + label = "Cds-CtCs_Cds-CdOs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1228, + label = "Cds-CtCs_Cds-C=SOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1229, + label = "Cds-CtCs_Cds-OneDeSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1230, + label = "Cds-CtCs_Cds-CtSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1231, + label = "Cds-CtCs_Cds-CbSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1232, + label = "Cds-CtCs_Cds-COSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1233, + label = "Cds-CtCs_Cds-CdSs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1234, + label = "Cds-CtCs_Cds-C=SSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1235, + label = "Cds-CtCs_Cds-OneDeH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1236, + label = "Cds-CtCs_Cds-CtH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1237, + label = "Cds-CtCs_Cds-CbH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1238, + label = "Cds-CtCs_Cds-COH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1239, + label = "Cds-CtCs_Cds-CdH", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1240, + label = "Cds-CtCs_Cds-C=SH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1241, + label = "Cds-CtCs_Cds-TwoDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1242, + label = "Cds-CtCs_Cds-CtCt", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1243, + label = "Cds-CtCs_Cds-CtCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1244, + label = "Cds-CtCs_Cds-CtCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1245, + label = "Cds-CtCs_Cds-CbCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1246, + label = "Cds-CtCs_Cds-CbCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1247, + label = "Cds-CtCs_Cds-COCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1248, + label = "Cds-CtCs_Cds-CdCt", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1249, + label = "Cds-CtCs_Cds-CdCb", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1250, + label = "Cds-CtCs_Cds-CdCO", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1251, + label = "Cds-CtCs_Cds-CtC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1252, + label = "Cds-CtCs_Cds-CbC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1253, + label = "Cds-CtCs_Cds-COC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1254, + label = "Cds-CtCs_Cds-CdCd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1255, + label = "Cds-CtCs_Cds-CdC=S", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1256, + label = "Cds-CtCs_Cds-C=SC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1257, + label = "Cds-CtCs_Cds-SsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1258, + label = "Cds-CtCs_Cds-SsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1259, + label = "Cds-CtCs_Cds-SsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1260, + label = "Cds-CtCs_Cds-SsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1261, + label = "Cds-CtCs_Cds-CtH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1262, + label = "Cds-CtCs_Cds-CbH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1263, + label = "Cds-CtCs_Cds-COH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1264, + label = "Cds-CtCs_Cds-CdH-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1265, + label = "Cds-CtCs_Cds-C=SH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1266, + label = "Cds-CtCs_Cds-CtH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1267, + label = "Cds-CtCs_Cds-CbH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1268, + label = "Cds-CtCs_Cds-COH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1269, + label = "Cds-CtCs_Cds-CdH-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1270, + label = "Cds-CtCs_Cds-C=SH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1271, + label = "Cds-CtCs_Cds-CtH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1272, + label = "Cds-CtCs_Cds-CbH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1273, + label = "Cds-CtCs_Cds-COH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1274, + label = "Cds-CtCs_Cds-CdH-Br", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1275, + label = "Cds-CtCs_Cds-C=SH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1276, + label = "Cds-CtCs_Cds-HH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1277, + label = "Cds-CtCs_Cds-HH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1278, + label = "Cds-CtCs_Cds-HH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1279, + label = "Cds-CtCs_Cds-HH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1280, + label = "Cds-CtCs_Cds-HH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1281, + label = "Cds-CtCs_Cds-HH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1282, + label = "Cds-CtCs_Cds-HH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1283, + label = "Cds-CtCs_Cds-HH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1284, + label = "Cds-CtCs_Cds-HH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1285, + label = "Cds-CtCs_Cds-HH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1286, + label = "Cds-CtCs_Cds-CsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1287, + label = "Cds-CtCs_Cds-CsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1288, + label = "Cds-CtCs_Cds-CsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1289, + label = "Cds-CtCs_Cds-CsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1290, + label = "Cds-CtCs_Cds-OsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1291, + label = "Cds-CtCs_Cds-OsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1292, + label = "Cds-CtCs_Cds-OsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1293, + label = "Cds-CtCs_Cds-OsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1294, + label = "Cds-CbCs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1295, + label = "Cds-CbCs_Cds-CsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1296, + label = "Cds-CbCs_Cds-OsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1297, + label = "Cds-CbCs_Cds-OsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1298, + label = "Cds-CbCs_Cds-SsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1299, + label = "Cds-CbCs_Cds-SsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1300, + label = "Cds-CbCs_Cds-SsSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1301, + label = "Cds-CbCs_Cds-OneDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1302, + label = "Cds-CbCs_Cds-OneDeCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1303, + label = "Cds-CbCs_Cds-CtCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1304, + label = "Cds-CbCs_Cds-CbCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1305, + label = "Cds-CbCs_Cds-COCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1306, + label = "Cds-CbCs_Cds-CdCs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1307, + label = "Cds-CbCs_Cds-C=SCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1308, + label = "Cds-CbCs_Cds-OneDeOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1309, + label = "Cds-CbCs_Cds-CtOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1310, + label = "Cds-CbCs_Cds-CbOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1311, + label = "Cds-CbCs_Cds-COOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1312, + label = "Cds-CbCs_Cds-CdOs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1313, + label = "Cds-CbCs_Cds-C=SOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1314, + label = "Cds-CbCs_Cds-OneDeSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1315, + label = "Cds-CbCs_Cds-CtSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1316, + label = "Cds-CbCs_Cds-CbSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1317, + label = "Cds-CbCs_Cds-COSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1318, + label = "Cds-CbCs_Cds-CdSs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1319, + label = "Cds-CbCs_Cds-C=SSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1320, + label = "Cds-CbCs_Cds-OneDeH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1321, + label = "Cds-CbCs_Cds-CtH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1322, + label = "Cds-CbCs_Cds-CbH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1323, + label = "Cds-CbCs_Cds-COH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1324, + label = "Cds-CbCs_Cds-CdH", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1325, + label = "Cds-CbCs_Cds-C=SH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1326, + label = "Cds-CbCs_Cds-TwoDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1327, + label = "Cds-CbCs_Cds-CtCt", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1328, + label = "Cds-CbCs_Cds-CtCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1329, + label = "Cds-CbCs_Cds-CtCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1330, + label = "Cds-CbCs_Cds-CbCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1331, + label = "Cds-CbCs_Cds-CbCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1332, + label = "Cds-CbCs_Cds-COCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1333, + label = "Cds-CbCs_Cds-CdCt", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1334, + label = "Cds-CbCs_Cds-CdCb", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1335, + label = "Cds-CbCs_Cds-CdCO", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1336, + label = "Cds-CbCs_Cds-CtC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1337, + label = "Cds-CbCs_Cds-CbC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1338, + label = "Cds-CbCs_Cds-COC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1339, + label = "Cds-CbCs_Cds-CdCd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1340, + label = "Cds-CbCs_Cds-CdC=S", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1341, + label = "Cds-CbCs_Cds-C=SC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1342, + label = "Cds-CbCs_Cds-CtH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1343, + label = "Cds-CbCs_Cds-CbH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1344, + label = "Cds-CbCs_Cds-COH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1345, + label = "Cds-CbCs_Cds-CdH-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1346, + label = "Cds-CbCs_Cds-C=SH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1347, + label = "Cds-CbCs_Cds-CtH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1348, + label = "Cds-CbCs_Cds-CbH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1349, + label = "Cds-CbCs_Cds-COH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1350, + label = "Cds-CbCs_Cds-CdH-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1351, + label = "Cds-CbCs_Cds-C=SH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1352, + label = "Cds-CbCs_Cds-CtH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1353, + label = "Cds-CbCs_Cds-CbH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1354, + label = "Cds-CbCs_Cds-COH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1355, + label = "Cds-CbCs_Cds-CdH-Br", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1356, + label = "Cds-CbCs_Cds-C=SH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1357, + label = "Cds-CbCs_Cds-CsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1358, + label = "Cds-CbCs_Cds-CsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1359, + label = "Cds-CbCs_Cds-CsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1360, + label = "Cds-CbCs_Cds-CsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1361, + label = "Cds-CbCs_Cds-OsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1362, + label = "Cds-CbCs_Cds-OsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1363, + label = "Cds-CbCs_Cds-OsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1364, + label = "Cds-CbCs_Cds-OsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1365, + label = "Cds-CbCs_Cds-SsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1366, + label = "Cds-CbCs_Cds-SsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1367, + label = "Cds-CbCs_Cds-SsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1368, + label = "Cds-CbCs_Cds-SsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1369, + label = "Cds-CbCs_Cds-HH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1370, + label = "Cds-CbCs_Cds-HH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1371, + label = "Cds-CbCs_Cds-HH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1372, + label = "Cds-CbCs_Cds-HH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1373, + label = "Cds-CbCs_Cds-HH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1374, + label = "Cds-CbCs_Cds-HH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1375, + label = "Cds-CbCs_Cds-HH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1376, + label = "Cds-CbCs_Cds-HH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1377, + label = "Cds-CbCs_Cds-HH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1378, + label = "Cds-CbCs_Cds-HH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1379, + label = "Cds-COCs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1380, + label = "Cds-CdCs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1381, + label = "Cds-CdCs_Cds-CsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1382, + label = "Cds-CdCs_Cds-OsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1383, + label = "Cds-CdCs_Cds-OsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1384, + label = "Cds-CdCs_Cds-SsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1385, + label = "Cds-CdCs_Cds-SsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1386, + label = "Cds-CdCs_Cds-SsSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1387, + label = "Cds-CdCs_Cds-OneDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1388, + label = "Cds-CdCs_Cds-OneDe/H_or_Val7/", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 [H,Val7] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1389, + label = "Cds-CdCs_Cds-OneDeH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1390, + label = "Cds-CdCs_Cds-CtH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1391, + label = "Cds-CdCs_Cds-CbH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1392, + label = "Cds-CdCs_Cds-COH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1393, + label = "Cds-CdCs_Cds-(Cd-Cd-Cd)H", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {7,S} +2 *1 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {2,S} {8,D} +5 Cd u0 {3,D} {9,S} +6 Cs u0 {2,S} +7 H u0 {1,S} +8 C u0 {4,D} +9 Cd u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 1394, + label = "Cds-CdCs_Cds-CdH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1395, + label = "Cds-CdCs_Cds-C=SH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1396, + label = "Cds-CdCs_Cds-OneDeH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1397, + label = "Cds-CdCs_Cds-CtH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1398, + label = "Cds-CdCs_Cds-CbH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1399, + label = "Cds-CdCs_Cds-COH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1400, + label = "Cds-CdCs_Cds-(Cd-Cd-Cd)H-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {7,S} +2 *1 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {2,S} {8,D} +5 Cd u0 {3,D} {9,S} +6 Cs u0 {2,S} +7 F1s u0 {1,S} +8 C u0 {4,D} +9 Cd u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 1401, + label = "Cds-CdCs_Cds-CdH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1402, + label = "Cds-CdCs_Cds-C=SH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1403, + label = "Cds-CdCs_Cds-OneDeH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1404, + label = "Cds-CdCs_Cds-CtH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1405, + label = "Cds-CdCs_Cds-CbH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1406, + label = "Cds-CdCs_Cds-COH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1407, + label = "Cds-CdCs_Cds-(Cd-Cd-Cd)H-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {7,S} +2 *1 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {2,S} {8,D} +5 Cd u0 {3,D} {9,S} +6 Cs u0 {2,S} +7 Cl1s u0 {1,S} +8 C u0 {4,D} +9 Cd u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 1408, + label = "Cds-CdCs_Cds-CdH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1409, + label = "Cds-CdCs_Cds-C=SH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1410, + label = "Cds-CdCs_Cds-OneDeH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1411, + label = "Cds-CdCs_Cds-CtH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1412, + label = "Cds-CdCs_Cds-CbH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1413, + label = "Cds-CdCs_Cds-COH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1414, + label = "Cds-CdCs_Cds-(Cd-Cd-Cd)H-Br", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {7,S} +2 *1 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {2,S} {8,D} +5 Cd u0 {3,D} {9,S} +6 Cs u0 {2,S} +7 Br1s u0 {1,S} +8 C u0 {4,D} +9 Cd u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 1415, + label = "Cds-CdCs_Cds-CdH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1416, + label = "Cds-CdCs_Cds-C=SH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1417, + label = "Cds-CdCs_Cds-OneDeCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1418, + label = "Cds-CdCs_Cds-CtCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1419, + label = "Cds-CdCs_Cds-CbCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1420, + label = "Cds-CdCs_Cds-COCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1421, + label = "Cds-CdCs_Cds-CdCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1422, + label = "Cds-CdCs_Cds-C=SCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1423, + label = "Cds-CdCs_Cds-OneDeOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1424, + label = "Cds-CdCs_Cds-CtOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1425, + label = "Cds-CdCs_Cds-CbOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1426, + label = "Cds-CdCs_Cds-COOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1427, + label = "Cds-CdCs_Cds-CdOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1428, + label = "Cds-CdCs_Cds-C=SOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1429, + label = "Cds-CdCs_Cds-OneDeSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1430, + label = "Cds-CdCs_Cds-CtSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1431, + label = "Cds-CdCs_Cds-CbSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1432, + label = "Cds-CdCs_Cds-COSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1433, + label = "Cds-CdCs_Cds-CdSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} +6 S2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1434, + label = "Cds-CdCs_Cds-C=SSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1435, + label = "Cds-CdCs_Cds-TwoDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1436, + label = "Cds-CdCs_Cds-CtCt", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1437, + label = "Cds-CdCs_Cds-CtCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1438, + label = "Cds-CdCs_Cds-CtCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1439, + label = "Cds-CdCs_Cds-CbCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1440, + label = "Cds-CdCs_Cds-CbCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1441, + label = "Cds-CdCs_Cds-COCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1442, + label = "Cds-CdCs_Cds-CdCt", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1443, + label = "Cds-CdCs_Cds-CdCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1444, + label = "Cds-CdCs_Cds-CdCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1445, + label = "Cds-CdCs_Cds-CtC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1446, + label = "Cds-CdCs_Cds-CbC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1447, + label = "Cds-CdCs_Cds-COC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1448, + label = "Cds-CdCs_Cds-CdCd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {8,D} +4 Cd u0 {1,S} {9,D} +5 Cd u0 {2,S} {7,D} +6 Cs u0 {2,S} +7 C u0 {5,D} +8 C u0 {3,D} +9 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1449, + label = "Cds-CdCs_Cds-CdC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1450, + label = "Cds-CdCs_Cds-C=SC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1451, + label = "Cds-CdCs_Cds-CsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1452, + label = "Cds-CdCs_Cds-CsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1453, + label = "Cds-CdCs_Cds-CsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1454, + label = "Cds-CdCs_Cds-CsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1455, + label = "Cds-CdCs_Cds-OsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1456, + label = "Cds-CdCs_Cds-OsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1457, + label = "Cds-CdCs_Cds-OsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1458, + label = "Cds-CdCs_Cds-OsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1459, + label = "Cds-CdCs_Cds-SsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1460, + label = "Cds-CdCs_Cds-SsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1461, + label = "Cds-CdCs_Cds-SsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1462, + label = "Cds-CdCs_Cds-SsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1463, + label = "Cds-CdCs_Cds-HH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1464, + label = "Cds-CdCs_Cds-HH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1465, + label = "Cds-CdCs_Cds-HH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1466, + label = "Cds-CdCs_Cds-HH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1467, + label = "Cds-CdCs_Cds-HH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1468, + label = "Cds-CdCs_Cds-HH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1469, + label = "Cds-CdCs_Cds-HH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1470, + label = "Cds-CdCs_Cds-HH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1471, + label = "Cds-CdCs_Cds-HH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1472, + label = "Cds-CdCs_Cds-HH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1473, + label = "Cds-C=SCs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1474, + label = "Cds-OneDeSs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1475, + label = "Cds-CtSs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1476, + label = "Cds-CbSs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1477, + label = "Cds-COSs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CO u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1478, + label = "Cds-CdSs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1479, + label = "Cds-C=SSs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1480, + label = "Cds-OneDeOs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1481, + label = "Cds-CtOs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1482, + label = "Cds-CbOs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1483, + label = "Cds-COOs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CO u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1484, + label = "Cds-CdOs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1485, + label = "Cds-C=SOs_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1486, + label = "Cds-OneDeH_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1487, + label = "Cds-CtH_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1488, + label = "Cds-CtH_Cds-HH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1489, + label = "Cds-CtH_Cds-CsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1490, + label = "Cds-CtH_Cds-CsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1491, + label = "Cds-CtH_Cds-OsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1492, + label = "Cds-CtH_Cds-OsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1493, + label = "Cds-CtH_Cds-OsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1494, + label = "Cds-CtH_Cds-SsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1495, + label = "Cds-CtH_Cds-SsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1496, + label = "Cds-CtH_Cds-SsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1497, + label = "Cds-CtH_Cds-SsSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1498, + label = "Cds-CtH_Cds-OneDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1499, + label = "Cds-CtH_Cds-OneDeH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1500, + label = "Cds-CtH_Cds-CtH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1501, + label = "Cds-CtH_Cds-CbH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1502, + label = "Cds-CtH_Cds-COH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1503, + label = "Cds-CtH_Cds-CdH", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1504, + label = "Cds-CtH_Cds-C=SH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1505, + label = "Cds-CtH_Cds-OneDeCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1506, + label = "Cds-CtH_Cds-CtCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1507, + label = "Cds-CtH_Cds-CbCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1508, + label = "Cds-CtH_Cds-COCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1509, + label = "Cds-CtH_Cds-CdCs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1510, + label = "Cds-CtH_Cds-C=SCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1511, + label = "Cds-CtH_Cds-OneDeOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1512, + label = "Cds-CtH_Cds-CtOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1513, + label = "Cds-CtH_Cds-CbOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1514, + label = "Cds-CtH_Cds-COOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1515, + label = "Cds-CtH_Cds-CdOs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1516, + label = "Cds-CtH_Cds-C=SOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1517, + label = "Cds-CtH_Cds-OneDeSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1518, + label = "Cds-CtH_Cds-CtSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1519, + label = "Cds-CtH_Cds-CbSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1520, + label = "Cds-CtH_Cds-COSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1521, + label = "Cds-CtH_Cds-CdSs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1522, + label = "Cds-CtH_Cds-C=SSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1523, + label = "Cds-CtH_Cds-TwoDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1524, + label = "Cds-CtH_Cds-CtCt", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1525, + label = "Cds-CtH_Cds-CtCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1526, + label = "Cds-CtH_Cds-CtCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1527, + label = "Cds-CtH_Cds-CbCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1528, + label = "Cds-CtH_Cds-CbCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1529, + label = "Cds-CtH_Cds-COCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1530, + label = "Cds-CtH_Cds-CdCt", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1531, + label = "Cds-CtH_Cds-CdCb", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1532, + label = "Cds-CtH_Cds-CdCO", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1533, + label = "Cds-CtH_Cds-CtC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1534, + label = "Cds-CtH_Cds-CbC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1535, + label = "Cds-CtH_Cds-COC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1536, + label = "Cds-CtH_Cds-CdCd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1537, + label = "Cds-CtH_Cds-CdC=S", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1538, + label = "Cds-CtH_Cds-C=SC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1539, + label = "Cds-CtH_Cds-CtH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1540, + label = "Cds-CtH_Cds-CbH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1541, + label = "Cds-CtH_Cds-COH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1542, + label = "Cds-CtH_Cds-C=SH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1543, + label = "Cds-CtH_Cds-CtH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1544, + label = "Cds-CtH_Cds-CbH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1545, + label = "Cds-CtH_Cds-COH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1546, + label = "Cds-CtH_Cds-C=SH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1547, + label = "Cds-CtH_Cds-CtH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1548, + label = "Cds-CtH_Cds-CbH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1549, + label = "Cds-CtH_Cds-COH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1550, + label = "Cds-CtH_Cds-C=SH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1551, + label = "Cds-CbH_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1552, + label = "Cds-CbH_Cds-HH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1553, + label = "Cds-CbH_Cds-CsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1554, + label = "Cds-CbH_Cds-CsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1555, + label = "Cds-CbH_Cds-OsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1556, + label = "Cds-CbH_Cds-OsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1557, + label = "Cds-CbH_Cds-OsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1558, + label = "Cds-CbH_Cds-SsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1559, + label = "Cds-CbH_Cds-SsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1560, + label = "Cds-CbH_Cds-SsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1561, + label = "Cds-CbH_Cds-SsSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1562, + label = "Cds-CbH_Cds-OneDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1563, + label = "Cds-CbH_Cds-OneDeH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1564, + label = "Cds-CbH_Cds-CtH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1565, + label = "Cds-CbH_Cds-CbH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1566, + label = "Cds-CbH_Cds-COH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1567, + label = "Cds-CbH_Cds-CdH", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1568, + label = "Cds-CbH_Cds-Cd(CdCb)H", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 Cb u0 {2,S} +7 H u0 {2,S} +8 Cb u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 1569, + label = "Cds-CbH_Cds-C=SH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1570, + label = "Cds-CbH_Cds-OneDeCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1571, + label = "Cds-CbH_Cds-CtCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1572, + label = "Cds-CbH_Cds-CbCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1573, + label = "Cds-CbH_Cds-COCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1574, + label = "Cds-CbH_Cds-CdCs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1575, + label = "Cds-CbH_Cds-C=SCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1576, + label = "Cds-CbH_Cds-OneDeOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1577, + label = "Cds-CbH_Cds-CtOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1578, + label = "Cds-CbH_Cds-CbOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1579, + label = "Cds-CbH_Cds-COOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1580, + label = "Cds-CbH_Cds-CdOs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Cb u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1581, + label = "Cds-CbH_Cds-C=SOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1582, + label = "Cds-CbH_Cds-OneDeSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1583, + label = "Cds-CbH_Cds-CtSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1584, + label = "Cds-CbH_Cds-CbSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1585, + label = "Cds-CbH_Cds-COSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1586, + label = "Cds-CbH_Cds-CdSs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Cb u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1587, + label = "Cds-CbH_Cds-C=SSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1588, + label = "Cds-CbH_Cds-TwoDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1589, + label = "Cds-CbH_Cds-CtCt", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1590, + label = "Cds-CbH_Cds-CtCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1591, + label = "Cds-CbH_Cds-CtCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1592, + label = "Cds-CbH_Cds-CbCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1593, + label = "Cds-CbH_Cds-CbCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1594, + label = "Cds-CbH_Cds-COCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1595, + label = "Cds-CbH_Cds-CdCt", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cb u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1596, + label = "Cds-CbH_Cds-CdCb", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 Cb u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1597, + label = "Cds-CbH_Cds-CdCO", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 Cb u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1598, + label = "Cds-CbH_Cds-CtC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1599, + label = "Cds-CbH_Cds-CbC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1600, + label = "Cds-CbH_Cds-COC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1601, + label = "Cds-CbH_Cds-CdCd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cb u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1602, + label = "Cds-CbH_Cds-CdC=S", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 Cb u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1603, + label = "Cds-CbH_Cds-C=SC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1604, + label = "Cds-CbH_Cds-CtH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1605, + label = "Cds-CbH_Cds-CbH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1606, + label = "Cds-CbH_Cds-COH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1607, + label = "Cds-CbH_Cds-C=SH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1608, + label = "Cds-CbH_Cds-CtH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1609, + label = "Cds-CbH_Cds-CbH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1610, + label = "Cds-CbH_Cds-COH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1611, + label = "Cds-CbH_Cds-C=SH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1612, + label = "Cds-CbH_Cds-CtH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1613, + label = "Cds-CbH_Cds-CbH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1614, + label = "Cds-CbH_Cds-COH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1615, + label = "Cds-CbH_Cds-C=SH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1616, + label = "Cds-COH_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CO u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1617, + label = "Cds-CdH_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1618, + label = "Cds-CdH_Cds-HH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1619, + label = "Cds-CdH_Cds-CsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1620, + label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {6,S} +5 Cd u0 {3,D} {6,S} +6 Cs u0 {4,S} {5,S} +7 H u0 {1,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1621, + label = "Cds-CdH_Cds-(CsH-Cds)_cyc5", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {5,S} +5 C u0 {3,D} {4,S} +6 H u0 {1,S} +7 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1622, + label = "Cds-CdH_Cds-CsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1623, + label = "Cds-CdH_Cds-OsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1624, + label = "Cds-CdH_Cds-OsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1625, + label = "Cds-CdH_Cds-OsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1626, + label = "Cds-CdH_Cds-SsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1627, + label = "Cds-CdH_Cds-SsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1628, + label = "Cds-CdH_Cds-SsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1629, + label = "Cds-CdH_Cds-SsSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1630, + label = "Cds-CdH_Cds-OneDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 R u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1631, + label = "Cds-CdH_Cds-OneDeH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1632, + label = "Cds-CdH_Cds-CtH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1633, + label = "Cds-CdH_Cds-CbH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1634, + label = "Cds(CdCb)-CdH_Cds-CbH_cycle", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 H u0 {1,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1635, + label = "Cds-CdH_Cds-Cb(Cb)H_cycle", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 H u0 {1,S} +7 H u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1636, + label = "Cds-CdH_Cds-COH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1637, + label = "Cds-CdH_Cds-CdH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1638, + label = "Cds-CdH_Cds-CdH_cyc5_1", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {6,S} +2 *1 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 H u0 {1,S} +7 H u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1639, + label = "Cds-CdH_Cds-CdH_cyc5_2", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 H u0 {1,S} +7 H u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1640, + label = "Cds-CdH_Cds-C=SH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1641, + label = "Cds-CdH_Cds-OneDeH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1642, + label = "Cds-CdH_Cds-CtH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1643, + label = "Cds-CdH_Cds-CbH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1644, + label = "Cds(CdCb)-CdH_Cds-CbH_cycle-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 H u0 {1,S} +8 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1645, + label = "Cds-CdH_Cds-Cb(Cb)H_cycle-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 H u0 {1,S} +7 F1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1646, + label = "Cds-CdH_Cds-COH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1647, + label = "Cds-CdH_Cds-CdH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1648, + label = "Cds-CdH_Cds-CdH_cyc5_2-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 H u0 {1,S} +7 F1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1649, + label = "Cds-CdH_Cds-C=SH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1650, + label = "Cds-CdH_Cds-OneDeH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1651, + label = "Cds-CdH_Cds-CtH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1652, + label = "Cds-CdH_Cds-CbH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1653, + label = "Cds(CdCb)-CdH_Cds-CbH_cycle-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 H u0 {1,S} +8 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1654, + label = "Cds-CdH_Cds-Cb(Cb)H_cycle-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 H u0 {1,S} +7 Cl1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1655, + label = "Cds-CdH_Cds-COH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1656, + label = "Cds-CdH_Cds-CdH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1657, + label = "Cds-CdH_Cds-CdH_cyc5_2-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 H u0 {1,S} +7 Cl1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1658, + label = "Cds-CdH_Cds-C=SH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1659, + label = "Cds-CdH_Cds-OneDeH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1660, + label = "Cds-CdH_Cds-CtH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1661, + label = "Cds-CdH_Cds-CbH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1662, + label = "Cds(CdCb)-CdH_Cds-CbH_cycle-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 H u0 {1,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1663, + label = "Cds-CdH_Cds-Cb(Cb)H_cycle-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 H u0 {1,S} +7 Br1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1664, + label = "Cds-CdH_Cds-COH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1665, + label = "Cds-CdH_Cds-CdH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1666, + label = "Cds-CdH_Cds-CdH_cyc5_2-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 H u0 {1,S} +7 Br1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1667, + label = "Cds-CdH_Cds-C=SH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1668, + label = "Cds-CdH_Cds-OneDeCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1669, + label = "Cds-CdH_Cds-CtCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1670, + label = "Cds-CdH_Cds-CbCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1671, + label = "Cds-CdH_Cds-COCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1672, + label = "Cds-CdH_Cds-CdCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1673, + label = "Cds-CdH_Cds-C=SCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1674, + label = "Cds-CdH_Cds-OneDeOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1675, + label = "Cds-CdH_Cds-CtOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1676, + label = "Cds-CdH_Cds-CbOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1677, + label = "Cds-CdH_Cds-COOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1678, + label = "Cds-CdH_Cds-CdOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1679, + label = "Cds-CdH_Cds-C=SOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1680, + label = "Cds-CdH_Cds-OneDeSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1681, + label = "Cds-CdH_Cds-CtSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1682, + label = "Cds-CdH_Cds-CbSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1683, + label = "Cds-CdH_Cds-COSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1684, + label = "Cds-CdH_Cds-CdSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} +6 S2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1685, + label = "Cds-CdH_Cds-C=SSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1686, + label = "Cds-CdH_Cds-TwoDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1687, + label = "Cds-CdH_Cds-CtCt", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1688, + label = "Cds-CdH_Cds-CtCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1689, + label = "Cds-CdH_Cds-CtCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1690, + label = "Cds-CdH_Cds-CbCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1691, + label = "Cds-CdH_Cds-CbCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1692, + label = "Cds-CdH_Cds-COCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1693, + label = "Cds-CdH_Cds-CdCt", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1694, + label = "Cds-CdH_Cds-CdCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1695, + label = "Cds-CdH_Cds-CdCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1696, + label = "Cds-CdH_Cds-CtC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1697, + label = "Cds-CdH_Cds-CbC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1698, + label = "Cds-CdH_Cds-COC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1699, + label = "Cds-CdH_Cds-CdCd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {8,D} +4 Cd u0 {1,S} {9,D} +5 Cd u0 {2,S} {7,D} +6 H u0 {2,S} +7 C u0 {5,D} +8 C u0 {3,D} +9 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1700, + label = "Cds-CdH_Cds-CdCd_cyc6", + group = +""" +1 *2 Cd u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,S} {10,D} +3 *1 Cd u0 {1,D} {8,S} {9,S} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {4,D} {7,S} +7 Cd u0 {5,D} {6,S} +8 Cd u0 {3,S} {11,D} +9 H u0 {3,S} +10 C u0 {2,D} +11 C u0 {8,D} +""", + kinetics = None, +) + +entry( + index = 1701, + label = "Cds-CdH_Cds-CdCd_cyc6_cyc5", + group = +""" +1 *2 Cd u0 {2,S} {3,D} {6,S} +2 Cd u0 {1,S} {5,D} {7,S} +3 *1 Cd u0 {1,D} {4,S} {10,S} +4 Cd u0 {3,S} {5,S} {11,D} +5 C u0 {2,D} {4,S} +6 Cd u0 {1,S} {8,D} +7 Cd u0 {2,S} {9,D} +8 Cd u0 {6,D} {9,S} +9 Cd u0 {7,D} {8,S} +10 H u0 {3,S} +11 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1702, + label = "Cds-CdH_Cds-CdC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1703, + label = "Cds-CdH_Cds-C=SC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1704, + label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {6,S} +5 Cd u0 {3,D} {6,S} +6 Cs u0 {4,S} {5,S} +7 H u0 {1,S} +8 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1705, + label = "Cds-CdH_Cds-(CsH-Cds)_cyc5-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {5,S} +5 C u0 {3,D} {4,S} +6 H u0 {1,S} +7 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1706, + label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {6,S} +5 Cd u0 {3,D} {6,S} +6 Cs u0 {4,S} {5,S} +7 H u0 {1,S} +8 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1707, + label = "Cds-CdH_Cds-(CsH-Cds)_cyc5-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {5,S} +5 C u0 {3,D} {4,S} +6 H u0 {1,S} +7 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1708, + label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {6,S} +5 Cd u0 {3,D} {6,S} +6 Cs u0 {4,S} {5,S} +7 H u0 {1,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1709, + label = "Cds-CdH_Cds-(CsH-Cds)_cyc5-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {5,S} +5 C u0 {3,D} {4,S} +6 H u0 {1,S} +7 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1710, + label = "Cds-C=SH_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1711, + label = "Cds-TwoDe_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1712, + label = "Cds-CtCt_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1713, + label = "Cds-CtCt_Cds-CsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1714, + label = "Cds-CtCt_Cds-OsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1715, + label = "Cds-CtCt_Cds-OsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1716, + label = "Cds-CtCt_Cds-SsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1717, + label = "Cds-CtCt_Cds-SsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1718, + label = "Cds-CtCt_Cds-SsSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1719, + label = "Cds-CtCt_Cds-OneDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1720, + label = "Cds-CtCt_Cds-OneDeCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1721, + label = "Cds-CtCt_Cds-CtCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1722, + label = "Cds-CtCt_Cds-CbCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1723, + label = "Cds-CtCt_Cds-COCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1724, + label = "Cds-CtCt_Cds-CdCs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1725, + label = "Cds-CtCt_Cds-C=SCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1726, + label = "Cds-CtCt_Cds-OneDeOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1727, + label = "Cds-CtCt_Cds-CtOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1728, + label = "Cds-CtCt_Cds-CbOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1729, + label = "Cds-CtCt_Cds-COOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1730, + label = "Cds-CtCt_Cds-CdOs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1731, + label = "Cds-CtCt_Cds-C=SOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1732, + label = "Cds-CtCt_Cds-OneDeSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1733, + label = "Cds-CtCt_Cds-CtSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1734, + label = "Cds-CtCt_Cds-CbSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1735, + label = "Cds-CtCt_Cds-COSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1736, + label = "Cds-CtCt_Cds-CdSs", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1737, + label = "Cds-CtCt_Cds-C=SSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1738, + label = "Cds-CtCt_Cds-OneDeH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1739, + label = "Cds-CtCt_Cds-CtH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1740, + label = "Cds-CtCt_Cds-CbH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1741, + label = "Cds-CtCt_Cds-COH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1742, + label = "Cds-CtCt_Cds-CdH", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1743, + label = "Cds-CtCt_Cds-C=SH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1744, + label = "Cds-CtCt_Cds-TwoDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1745, + label = "Cds-CtCt_Cds-CtCt", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1746, + label = "Cds-CtCt_Cds-CtCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1747, + label = "Cds-CtCt_Cds-CtCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1748, + label = "Cds-CtCt_Cds-CbCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1749, + label = "Cds-CtCt_Cds-CbCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1750, + label = "Cds-CtCt_Cds-COCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1751, + label = "Cds-CtCt_Cds-CdCt", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1752, + label = "Cds-CtCt_Cds-CdCb", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1753, + label = "Cds-CtCt_Cds-CdCO", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1754, + label = "Cds-CtCt_Cds-CtC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1755, + label = "Cds-CtCt_Cds-CbC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1756, + label = "Cds-CtCt_Cds-COC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1757, + label = "Cds-CtCt_Cds-CdCd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1758, + label = "Cds-CtCt_Cds-CdC=S", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1759, + label = "Cds-CtCt_Cds-C=SC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1760, + label = "Cds-CtCt_Cds-HH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1761, + label = "Cds-CtCt_Cds-HH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1762, + label = "Cds-CtCt_Cds-HH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1763, + label = "Cds-CtCt_Cds-HH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1764, + label = "Cds-CtCt_Cds-HH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 F1s u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1765, + label = "Cds-CtCt_Cds-HH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 F1s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1766, + label = "Cds-CtCt_Cds-HH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 F1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1767, + label = "Cds-CtCt_Cds-HH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1768, + label = "Cds-CtCt_Cds-HH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1769, + label = "Cds-CtCt_Cds-HH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1770, + label = "Cds-CtCt_Cds-CtH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1771, + label = "Cds-CtCt_Cds-CbH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1772, + label = "Cds-CtCt_Cds-COH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1773, + label = "Cds-CtCt_Cds-CdH-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1774, + label = "Cds-CtCt_Cds-C=SH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1775, + label = "Cds-CtCt_Cds-CtH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1776, + label = "Cds-CtCt_Cds-CbH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1777, + label = "Cds-CtCt_Cds-COH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1778, + label = "Cds-CtCt_Cds-CdH-Br", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1779, + label = "Cds-CtCt_Cds-C=SH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1780, + label = "Cds-CtCt_Cds-CsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1781, + label = "Cds-CtCt_Cds-CsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1782, + label = "Cds-CtCt_Cds-CsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1783, + label = "Cds-CtCt_Cds-CsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1784, + label = "Cds-CtCt_Cds-OsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1785, + label = "Cds-CtCt_Cds-OsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1786, + label = "Cds-CtCt_Cds-OsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1787, + label = "Cds-CtCt_Cds-OsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1788, + label = "Cds-CtCt_Cds-SsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1789, + label = "Cds-CtCt_Cds-SsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1790, + label = "Cds-CtCt_Cds-SsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1791, + label = "Cds-CtCt_Cds-SsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1792, + label = "Cds-CtCt_Cds-CtH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1793, + label = "Cds-CtCt_Cds-CbH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1794, + label = "Cds-CtCt_Cds-COH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1795, + label = "Cds-CtCt_Cds-CdH-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1796, + label = "Cds-CtCt_Cds-C=SH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1797, + label = "Cds-CtCb_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cb u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1798, + label = "Cds-CtCO_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 CO u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1799, + label = "Cds-CbCb_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cb u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1800, + label = "Cds-CbCO_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 CO u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1801, + label = "Cds-COCO_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CO u0 {1,S} +4 CO u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1802, + label = "Cds-CdCt_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1803, + label = "Cds-CdCt_Cds-CsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1804, + label = "Cds-CdCt_Cds-OsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1805, + label = "Cds-CdCt_Cds-OsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1806, + label = "Cds-CdCt_Cds-SsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1807, + label = "Cds-CdCt_Cds-SsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1808, + label = "Cds-CdCt_Cds-SsSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1809, + label = "Cds-CdCt_Cds-OneDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1810, + label = "Cds-CdCt_Cds-OneDeCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1811, + label = "Cds-CdCt_Cds-CtCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1812, + label = "Cds-CdCt_Cds-CbCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1813, + label = "Cds-CdCt_Cds-COCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1814, + label = "Cds-CdCt_Cds-CdCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1815, + label = "Cds-CdCt_Cds-C=SCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1816, + label = "Cds-CdCt_Cds-OneDeOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1817, + label = "Cds-CdCt_Cds-CtOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1818, + label = "Cds-CdCt_Cds-CbOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1819, + label = "Cds-CdCt_Cds-COOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1820, + label = "Cds-CdCt_Cds-CdOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1821, + label = "Cds-CdCt_Cds-C=SOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1822, + label = "Cds-CdCt_Cds-OneDeSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1823, + label = "Cds-CdCt_Cds-CtSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1824, + label = "Cds-CdCt_Cds-CbSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1825, + label = "Cds-CdCt_Cds-COSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1826, + label = "Cds-CdCt_Cds-CdSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} +6 S2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1827, + label = "Cds-CdCt_Cds-C=SSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1828, + label = "Cds-CdCt_Cds-OneDeH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1829, + label = "Cds-CdCt_Cds-CtH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1830, + label = "Cds-CdCt_Cds-CbH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1831, + label = "Cds-CdCt_Cds-COH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1832, + label = "Cds-CdCt_Cds-CdH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1833, + label = "Cds-CdCt_Cds-C=SH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1834, + label = "Cds-CdCt_Cds-TwoDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1835, + label = "Cds-CdCt_Cds-CtCt", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1836, + label = "Cds-CdCt_Cds-CtCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1837, + label = "Cds-CdCt_Cds-CtCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1838, + label = "Cds-CdCt_Cds-CbCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1839, + label = "Cds-CdCt_Cds-CbCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1840, + label = "Cds-CdCt_Cds-COCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1841, + label = "Cds-CdCt_Cds-CdCt", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1842, + label = "Cds-CdCt_Cds-CdCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1843, + label = "Cds-CdCt_Cds-CdCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1844, + label = "Cds-CdCt_Cds-CtC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1845, + label = "Cds-CdCt_Cds-CbC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1846, + label = "Cds-CdCt_Cds-COC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1847, + label = "Cds-CdCt_Cds-CdCd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {8,D} +4 Cd u0 {1,S} {9,D} +5 Cd u0 {2,S} {7,D} +6 Ct u0 {2,S} +7 C u0 {5,D} +8 C u0 {3,D} +9 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1848, + label = "Cds-CdCt_Cds-CdC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1849, + label = "Cds-CdCt_Cds-C=SC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1850, + label = "Cds-CdCt_Cds-CtH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1851, + label = "Cds-CdCt_Cds-CbH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1852, + label = "Cds-CdCt_Cds-COH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1853, + label = "Cds-CdCt_Cds-CdH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1854, + label = "Cds-CdCt_Cds-C=SH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1855, + label = "Cds-CdCt_Cds-CtH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1856, + label = "Cds-CdCt_Cds-CbH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1857, + label = "Cds-CdCt_Cds-COH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1858, + label = "Cds-CdCt_Cds-CdH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1859, + label = "Cds-CdCt_Cds-C=SH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1860, + label = "Cds-CdCt_Cds-CtH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1861, + label = "Cds-CdCt_Cds-CbH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1862, + label = "Cds-CdCt_Cds-COH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1863, + label = "Cds-CdCt_Cds-CdH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1864, + label = "Cds-CdCt_Cds-C=SH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1865, + label = "Cds-CdCt_Cds-CsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1866, + label = "Cds-CdCt_Cds-CsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1867, + label = "Cds-CdCt_Cds-CsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1868, + label = "Cds-CdCt_Cds-CsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1869, + label = "Cds-CdCt_Cds-OsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1870, + label = "Cds-CdCt_Cds-OsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1871, + label = "Cds-CdCt_Cds-OsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1872, + label = "Cds-CdCt_Cds-OsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1873, + label = "Cds-CdCt_Cds-SsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1874, + label = "Cds-CdCt_Cds-SsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1875, + label = "Cds-CdCt_Cds-SsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1876, + label = "Cds-CdCt_Cds-SsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1877, + label = "Cds-CdCt_Cds-HH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1878, + label = "Cds-CdCt_Cds-HH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1879, + label = "Cds-CdCt_Cds-HH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1880, + label = "Cds-CdCt_Cds-HH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1881, + label = "Cds-CdCt_Cds-HH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 F1s u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1882, + label = "Cds-CdCt_Cds-HH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 F1s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1883, + label = "Cds-CdCt_Cds-HH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 F1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1884, + label = "Cds-CdCt_Cds-HH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1885, + label = "Cds-CdCt_Cds-HH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1886, + label = "Cds-CdCt_Cds-HH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1887, + label = "Cds-CdCb_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1888, + label = "Cds-CdCO_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1889, + label = "Cds-CtC=S_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 CS u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1890, + label = "Cds-CbC=S_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 CS u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1891, + label = "Cds-COC=S_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CO u0 {1,S} +4 CS u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1892, + label = "Cds-CdCd_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1893, + label = "Cds-CdCd_Cds-CsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1894, + label = "Cds-CdCd_Cds-OsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1895, + label = "Cds-CdCd_Cds-OsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1896, + label = "Cds-CdCd_Cds-SsCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1897, + label = "Cds-CdCd_Cds-SsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1898, + label = "Cds-CdCd_Cds-SsSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1899, + label = "Cds-CdCd_Cds-OneDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1900, + label = "Cds-CdCd_Cds-OneDeCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1901, + label = "Cds-CdCd_Cds-CtCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1902, + label = "Cds-CdCd_Cds-CbCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1903, + label = "Cds-CdCd_Cds-COCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1904, + label = "Cds-CdCd_Cds-CdCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 1905, + label = "Cds-CdCd_Cds-C=SCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1906, + label = "Cds-CdCd_Cds-OneDeOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1907, + label = "Cds-CdCd_Cds-CtOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1908, + label = "Cds-CdCd_Cds-CbOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1909, + label = "Cds-CdCd_Cds-COOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1910, + label = "Cds-CdCd_Cds-CdOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 O2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 1911, + label = "Cds-CdCd_Cds-C=SOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1912, + label = "Cds-CdCd_Cds-OneDeSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1913, + label = "Cds-CdCd_Cds-CtSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1914, + label = "Cds-CdCd_Cds-CbSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1915, + label = "Cds-CdCd_Cds-COSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1916, + label = "Cds-CdCd_Cds-CdSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 S2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 1917, + label = "Cds-CdCd_Cds-C=SSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1918, + label = "Cds-CdCd_Cds-OneDeH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1919, + label = "Cds-CdCd_Cds-CtH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 H u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1920, + label = "Cds-CdCd_Cds-CbH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 H u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1921, + label = "Cds-CdCd_Cds-COH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 H u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1922, + label = "Cds-CdCd_Cds-CdH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 1923, + label = "Cds-CdCd_Cds-C=SH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 H u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1924, + label = "Cds-CdCd_Cds-TwoDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1925, + label = "Cds-CdCd_Cds-CtCt", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1926, + label = "Cds-CdCd_Cds-CtCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1927, + label = "Cds-CdCd_Cds-CtCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1928, + label = "Cds-CdCd_Cds-CbCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1929, + label = "Cds-CdCd_Cds-CbCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cb u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1930, + label = "Cds-CdCd_Cds-COCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 CO u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1931, + label = "Cds-CdCd_Cds-CdCt", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 1932, + label = "Cds-CdCd_Cds-CdCb", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 1933, + label = "Cds-CdCd_Cds-CdCO", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 1934, + label = "Cds-CdCd_Cds-CtC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1935, + label = "Cds-CdCd_Cds-CbC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cb u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1936, + label = "Cds-CdCd_Cds-COC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 CO u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1937, + label = "Cds-CdCd_Cds-CdCd", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 Cd u0 {2,S} {10,D} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} +10 C u0 {6,D} +""", + kinetics = None, +) + +entry( + index = 1938, + label = "Cds-CdCd_Cds-CdC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 1939, + label = "Cds-CdCd_Cds-C=SC=S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 CS u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1940, + label = "Cds-CdCd_Cds-CtH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 F1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1941, + label = "Cds-CdCd_Cds-CbH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 F1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1942, + label = "Cds-CdCd_Cds-COH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 F1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1943, + label = "Cds-CdCd_Cds-CdH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 F1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 1944, + label = "Cds-CdCd_Cds-C=SH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 F1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1945, + label = "Cds-CdCd_Cds-CtH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1946, + label = "Cds-CdCd_Cds-CbH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1947, + label = "Cds-CdCd_Cds-COH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1948, + label = "Cds-CdCd_Cds-CdH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 1949, + label = "Cds-CdCd_Cds-C=SH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1950, + label = "Cds-CdCd_Cds-CtH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1951, + label = "Cds-CdCd_Cds-CbH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1952, + label = "Cds-CdCd_Cds-COH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1953, + label = "Cds-CdCd_Cds-CdH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 Br1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 1954, + label = "Cds-CdCd_Cds-C=SH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1955, + label = "Cds-CdCd_Cds-SsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1956, + label = "Cds-CdCd_Cds-SsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1957, + label = "Cds-CdCd_Cds-SsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1958, + label = "Cds-CdCd_Cds-SsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1959, + label = "Cds-CdCd_Cds-HH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1960, + label = "Cds-CdCd_Cds-HH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 H u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1961, + label = "Cds-CdCd_Cds-HH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 H u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1962, + label = "Cds-CdCd_Cds-HH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 H u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1963, + label = "Cds-CdCd_Cds-HH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 F1s u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1964, + label = "Cds-CdCd_Cds-HH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 F1s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1965, + label = "Cds-CdCd_Cds-HH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 F1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1966, + label = "Cds-CdCd_Cds-HH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1967, + label = "Cds-CdCd_Cds-HH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1968, + label = "Cds-CdCd_Cds-HH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1969, + label = "Cds-CdCd_Cds-OsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1970, + label = "Cds-CdCd_Cds-OsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1971, + label = "Cds-CdCd_Cds-OsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1972, + label = "Cds-CdCd_Cds-OsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1973, + label = "Cds-CdCd_Cds-CsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1974, + label = "Cds-CdCd_Cds-CsH-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1975, + label = "Cds-CdCd_Cds-CsH-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1976, + label = "Cds-CdCd_Cds-CsH-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 1977, + label = "Cds-CdC=S_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 1978, + label = "Cds-C=SC=S_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} +4 CS u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1979, + label = "Cds-OJ/H_or_Val7/Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 [H,Val7] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1980, + label = "Cds-OJH_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1981, + label = "Cds-OJH_Cds-HH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1982, + label = "Cds-OJH_Cds-CsH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1983, + label = "Cds-OJH_Cds-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 F1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1984, + label = "Cds-OJH_Cds-HH-FFF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1985, + label = "Cds-OJH_Cds-HH-FFCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1986, + label = "Cds-OJH_Cds-HH-FFBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1987, + label = "Cds-OJH_Cds-HH-FClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1988, + label = "Cds-OJH_Cds-HH-FClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1989, + label = "Cds-OJH_Cds-HH-FBrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1990, + label = "Cds-OJH_Cds-CsH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1991, + label = "Cds-OJH_Cds-CsH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1992, + label = "Cds-OJH_Cds-CsH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1993, + label = "Cds-OJH_Cds-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cl1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1994, + label = "Cds-OJH_Cds-HH-ClClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1995, + label = "Cds-OJH_Cds-HH-ClClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1996, + label = "Cds-OJH_Cds-HH-ClBrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1997, + label = "Cds-OJH_Cds-CsH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1998, + label = "Cds-OJH_Cds-CsH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1999, + label = "Cds-OJH_Cds-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2000, + label = "Cds-OJH_Cds-HH-BrBrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2001, + label = "Cds-OJH_Cds-CsH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2002, + label = "Cds-OJNonDe_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2003, + label = "Cds-OJCs_Cds-/H_or_Val7/H_or_Val7/", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cs u0 {1,S} +5 [H,Val7] u0 {2,S} +6 [H,Val7] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2004, + label = "Cds-OJCs_Cds-HH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2005, + label = "Cds-OJCs_Cds-HH-HF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2006, + label = "Cds-OJCs_Cds-HH-HCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2007, + label = "Cds-OJCs_Cds-HH-HBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2008, + label = "Cds-OJCs_Cds-HH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2009, + label = "Cds-OJCs_Cds-HH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2010, + label = "Cds-OJCs_Cds-HH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cs u0 {1,S} +5 F1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2011, + label = "Cds-OJCs_Cds-HH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2012, + label = "Cds-OJCs_Cds-HH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cs u0 {1,S} +5 Cl1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2013, + label = "Cds-OJCs_Cds-HH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cs u0 {1,S} +5 Br1s u0 {2,S} +6 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2014, + label = "Cds-OJDe_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2015, + label = "Cds-OneDeH_Cds-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 F1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2016, + label = "Cds-CtH_Cds-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2017, + label = "Cds-CtH_Cds-CtH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2018, + label = "Cds-CtH_Cds-CbH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2019, + label = "Cds-CtH_Cds-COH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2020, + label = "Cds-CtH_Cds-C=SH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2021, + label = "Cds-CtH_Cds-CtH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2022, + label = "Cds-CtH_Cds-CbH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2023, + label = "Cds-CtH_Cds-COH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2024, + label = "Cds-CtH_Cds-CdH-FF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Ct u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2025, + label = "Cds-CtH_Cds-C=SH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2026, + label = "Cds-CtH_Cds-OneDeCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2027, + label = "Cds-CtH_Cds-CtCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2028, + label = "Cds-CtH_Cds-CbCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2029, + label = "Cds-CtH_Cds-COCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2030, + label = "Cds-CtH_Cds-CdCs-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2031, + label = "Cds-CtH_Cds-C=SCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2032, + label = "Cds-CtH_Cds-OneDeOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2033, + label = "Cds-CtH_Cds-CtOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2034, + label = "Cds-CtH_Cds-CbOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2035, + label = "Cds-CtH_Cds-COOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2036, + label = "Cds-CtH_Cds-CdOs-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Ct u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2037, + label = "Cds-CtH_Cds-C=SOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2038, + label = "Cds-CtH_Cds-OneDeSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2039, + label = "Cds-CtH_Cds-CtSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2040, + label = "Cds-CtH_Cds-CbSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2041, + label = "Cds-CtH_Cds-COSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2042, + label = "Cds-CtH_Cds-CdSs-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Ct u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2043, + label = "Cds-CtH_Cds-C=SSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2044, + label = "Cds-CtH_Cds-CdH-HF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2045, + label = "Cds-CtH_Cds-CtH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2046, + label = "Cds-CtH_Cds-CbH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2047, + label = "Cds-CtH_Cds-COH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2048, + label = "Cds-CtH_Cds-C=SH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2049, + label = "Cds-CbH_Cds-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2050, + label = "Cds-CbH_Cds-CtH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2051, + label = "Cds-CbH_Cds-CbH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2052, + label = "Cds-CbH_Cds-COH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2053, + label = "Cds-CbH_Cds-C=SH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2054, + label = "Cds-CbH_Cds-CtH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2055, + label = "Cds-CbH_Cds-CbH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2056, + label = "Cds-CbH_Cds-COH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2057, + label = "Cds-CbH_Cds-C=SH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2058, + label = "Cds-CbH_Cds-CtH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2059, + label = "Cds-CbH_Cds-CbH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2060, + label = "Cds-CbH_Cds-COH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2061, + label = "Cds-CbH_Cds-CdH-FF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Cb u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2062, + label = "Cds-CbH_Cds-Cd(CdCb)H-FF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 F1s u0 {1,S} +6 Cb u0 {2,S} +7 F1s u0 {2,S} +8 Cb u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2063, + label = "Cds-CbH_Cds-C=SH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2064, + label = "Cds-CbH_Cds-OneDeCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2065, + label = "Cds-CbH_Cds-CtCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2066, + label = "Cds-CbH_Cds-CbCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2067, + label = "Cds-CbH_Cds-COCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2068, + label = "Cds-CbH_Cds-CdCs-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2069, + label = "Cds-CbH_Cds-C=SCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2070, + label = "Cds-CbH_Cds-OneDeOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2071, + label = "Cds-CbH_Cds-CtOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2072, + label = "Cds-CbH_Cds-CbOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2073, + label = "Cds-CbH_Cds-COOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2074, + label = "Cds-CbH_Cds-CdOs-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Cb u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2075, + label = "Cds-CbH_Cds-C=SOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2076, + label = "Cds-CbH_Cds-OneDeSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2077, + label = "Cds-CbH_Cds-CtSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2078, + label = "Cds-CbH_Cds-CbSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2079, + label = "Cds-CbH_Cds-COSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2080, + label = "Cds-CbH_Cds-CdSs-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Cb u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2081, + label = "Cds-CbH_Cds-C=SSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2082, + label = "Cds-CbH_Cds-CdH-HF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2083, + label = "Cds-CbH_Cds-Cd(CdCb)H-HF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 Cb u0 {2,S} +7 F1s u0 {2,S} +8 Cb u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2084, + label = "Cds-COH_Cds-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CO u0 {1,S} +4 F1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2085, + label = "Cds-CdH_Cds-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2086, + label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {6,S} +5 Cd u0 {3,D} {6,S} +6 Cs u0 {4,S} {5,S} +7 F1s u0 {1,S} +8 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2087, + label = "Cds-CdH_Cds-(CsH-Cds)_cyc5-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {5,S} +5 C u0 {3,D} {4,S} +6 F1s u0 {1,S} +7 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2088, + label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {6,S} +5 Cd u0 {3,D} {6,S} +6 Cs u0 {4,S} {5,S} +7 F1s u0 {1,S} +8 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2089, + label = "Cds-CdH_Cds-(CsH-Cds)_cyc5-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {5,S} +5 C u0 {3,D} {4,S} +6 F1s u0 {1,S} +7 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2090, + label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {6,S} +5 Cd u0 {3,D} {6,S} +6 Cs u0 {4,S} {5,S} +7 F1s u0 {1,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2091, + label = "Cds-CdH_Cds-(CsH-Cds)_cyc5-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {5,S} +5 C u0 {3,D} {4,S} +6 F1s u0 {1,S} +7 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2092, + label = "Cds-CdH_Cds-OneDeH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2093, + label = "Cds-CdH_Cds-CtH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2094, + label = "Cds-CdH_Cds-CbH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2095, + label = "Cds(CdCb)-CdH_Cds-CbH_cycle-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 F1s u0 {1,S} +8 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2096, + label = "Cds-CdH_Cds-Cb(Cb)H_cycle-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 F1s u0 {1,S} +7 F1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2097, + label = "Cds-CdH_Cds-COH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2098, + label = "Cds-CdH_Cds-CdH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 F1s u0 {1,S} +6 F1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2099, + label = "Cds-CdH_Cds-CdH_cyc5_1-FF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {6,S} +2 *1 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 F1s u0 {1,S} +7 F1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2100, + label = "Cds-CdH_Cds-CdH_cyc5_2-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 F1s u0 {1,S} +7 F1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2101, + label = "Cds-CdH_Cds-C=SH-FF", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2102, + label = "Cds-CdH_Cds-OneDeH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2103, + label = "Cds-CdH_Cds-CtH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2104, + label = "Cds-CdH_Cds-CbH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2105, + label = "Cds(CdCb)-CdH_Cds-CbH_cycle-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 F1s u0 {1,S} +8 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2106, + label = "Cds-CdH_Cds-Cb(Cb)H_cycle-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 F1s u0 {1,S} +7 Cl1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2107, + label = "Cds-CdH_Cds-COH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2108, + label = "Cds-CdH_Cds-CdH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 F1s u0 {1,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2109, + label = "Cds-CdH_Cds-CdH_cyc5_2-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 F1s u0 {1,S} +7 Cl1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2110, + label = "Cds-CdH_Cds-C=SH-FCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2111, + label = "Cds-CdH_Cds-OneDeH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2112, + label = "Cds-CdH_Cds-CtH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2113, + label = "Cds-CdH_Cds-CbH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2114, + label = "Cds(CdCb)-CdH_Cds-CbH_cycle-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 F1s u0 {1,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2115, + label = "Cds-CdH_Cds-Cb(Cb)H_cycle-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 F1s u0 {1,S} +7 Br1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2116, + label = "Cds-CdH_Cds-COH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2117, + label = "Cds-CdH_Cds-CdH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 F1s u0 {1,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2118, + label = "Cds-CdH_Cds-CdH_cyc5_2-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 F1s u0 {1,S} +7 Br1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2119, + label = "Cds-CdH_Cds-C=SH-FBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2120, + label = "Cds-CdH_Cds-OneDeCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2121, + label = "Cds-CdH_Cds-CtCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2122, + label = "Cds-CdH_Cds-CbCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2123, + label = "Cds-CdH_Cds-COCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2124, + label = "Cds-CdH_Cds-CdCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 F1s u0 {1,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2125, + label = "Cds-CdH_Cds-C=SCs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2126, + label = "Cds-CdH_Cds-OneDeOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2127, + label = "Cds-CdH_Cds-CtOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2128, + label = "Cds-CdH_Cds-CbOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2129, + label = "Cds-CdH_Cds-COOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2130, + label = "Cds-CdH_Cds-CdOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 F1s u0 {1,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2131, + label = "Cds-CdH_Cds-C=SOs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2132, + label = "Cds-CdH_Cds-OneDeSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2133, + label = "Cds-CdH_Cds-CtSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2134, + label = "Cds-CdH_Cds-CbSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2135, + label = "Cds-CdH_Cds-COSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2136, + label = "Cds-CdH_Cds-CdSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 F1s u0 {1,S} +6 S2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2137, + label = "Cds-CdH_Cds-C=SSs-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2138, + label = "Cds-CdH_Cds-TwoDe-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 F1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2139, + label = "Cds-CdH_Cds-CdCd_cyc6-F", + group = +""" +1 *2 Cd u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,S} {10,D} +3 *1 Cd u0 {1,D} {8,S} {9,S} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {4,D} {7,S} +7 Cd u0 {5,D} {6,S} +8 Cd u0 {3,S} {11,D} +9 F1s u0 {3,S} +10 C u0 {2,D} +11 C u0 {8,D} +""", + kinetics = None, +) + +entry( + index = 2140, + label = "Cds-CdH_Cds-CdCd_cyc6_cyc5-F", + group = +""" +1 *2 Cd u0 {2,S} {3,D} {6,S} +2 Cd u0 {1,S} {5,D} {7,S} +3 *1 Cd u0 {1,D} {4,S} {10,S} +4 Cd u0 {3,S} {5,S} {11,D} +5 C u0 {2,D} {4,S} +6 Cd u0 {1,S} {8,D} +7 Cd u0 {2,S} {9,D} +8 Cd u0 {6,D} {9,S} +9 Cd u0 {7,D} {8,S} +10 F1s u0 {3,S} +11 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2141, + label = "Cds-CdH_Cds-CdH_cyc5_1-HF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {6,S} +2 *1 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 H u0 {1,S} +7 F1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2142, + label = "Cds-C=SH_Cds-F", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} +4 F1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2143, + label = "Cds-OneDeH_Cds-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cl1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2144, + label = "Cds-CtH_Cds-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2145, + label = "Cds-CtH_Cds-CtH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2146, + label = "Cds-CtH_Cds-CbH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2147, + label = "Cds-CtH_Cds-COH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2148, + label = "Cds-CtH_Cds-CdH-ClCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Ct u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2149, + label = "Cds-CtH_Cds-C=SH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2150, + label = "Cds-CtH_Cds-CtH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2151, + label = "Cds-CtH_Cds-CbH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2152, + label = "Cds-CtH_Cds-COH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2153, + label = "Cds-CtH_Cds-C=SH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2154, + label = "Cds-CtH_Cds-OneDeCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2155, + label = "Cds-CtH_Cds-CtCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2156, + label = "Cds-CtH_Cds-CbCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2157, + label = "Cds-CtH_Cds-COCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2158, + label = "Cds-CtH_Cds-CdCs-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2159, + label = "Cds-CtH_Cds-C=SCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2160, + label = "Cds-CtH_Cds-OneDeOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2161, + label = "Cds-CtH_Cds-CtOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2162, + label = "Cds-CtH_Cds-CbOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2163, + label = "Cds-CtH_Cds-COOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2164, + label = "Cds-CtH_Cds-CdOs-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Ct u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2165, + label = "Cds-CtH_Cds-C=SOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2166, + label = "Cds-CtH_Cds-OneDeSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2167, + label = "Cds-CtH_Cds-CtSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2168, + label = "Cds-CtH_Cds-CbSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2169, + label = "Cds-CtH_Cds-COSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2170, + label = "Cds-CtH_Cds-CdSs-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Ct u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2171, + label = "Cds-CtH_Cds-C=SSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2172, + label = "Cds-CtH_Cds-CdH-HCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2173, + label = "Cds-CbH_Cds-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2174, + label = "Cds-CbH_Cds-OneDeCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2175, + label = "Cds-CbH_Cds-CtCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2176, + label = "Cds-CbH_Cds-CbCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2177, + label = "Cds-CbH_Cds-COCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2178, + label = "Cds-CbH_Cds-CdCs-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2179, + label = "Cds-CbH_Cds-C=SCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2180, + label = "Cds-CbH_Cds-OneDeOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2181, + label = "Cds-CbH_Cds-CtOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2182, + label = "Cds-CbH_Cds-CbOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2183, + label = "Cds-CbH_Cds-COOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2184, + label = "Cds-CbH_Cds-CdOs-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Cb u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2185, + label = "Cds-CbH_Cds-C=SOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2186, + label = "Cds-CbH_Cds-OneDeSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2187, + label = "Cds-CbH_Cds-CtSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2188, + label = "Cds-CbH_Cds-CbSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2189, + label = "Cds-CbH_Cds-COSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2190, + label = "Cds-CbH_Cds-CdSs-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Cb u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2191, + label = "Cds-CbH_Cds-C=SSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2192, + label = "Cds-CbH_Cds-CdH-HCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2193, + label = "Cds-CbH_Cds-Cd(CdCb)H-HCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 Cb u0 {2,S} +7 Cl1s u0 {2,S} +8 Cb u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2194, + label = "Cds-CbH_Cds-CtH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2195, + label = "Cds-CbH_Cds-CbH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2196, + label = "Cds-CbH_Cds-COH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2197, + label = "Cds-CbH_Cds-CdH-ClCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Cb u0 {2,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2198, + label = "Cds-CbH_Cds-Cd(CdCb)H-ClCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 Cl1s u0 {1,S} +6 Cb u0 {2,S} +7 Cl1s u0 {2,S} +8 Cb u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2199, + label = "Cds-CbH_Cds-C=SH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2200, + label = "Cds-CbH_Cds-CtH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2201, + label = "Cds-CbH_Cds-CbH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2202, + label = "Cds-CbH_Cds-COH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2203, + label = "Cds-CbH_Cds-C=SH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2204, + label = "Cds-CbH_Cds-Cd(CdCb)H-FCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 F1s u0 {1,S} +6 Cb u0 {2,S} +7 Cl1s u0 {2,S} +8 Cb u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2205, + label = "Cds-COH_Cds-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CO u0 {1,S} +4 Cl1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2206, + label = "Cds-CdH_Cds-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2207, + label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {6,S} +5 Cd u0 {3,D} {6,S} +6 Cs u0 {4,S} {5,S} +7 Cl1s u0 {1,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2208, + label = "Cds-CdH_Cds-(CsH-Cds)_cyc5-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {5,S} +5 C u0 {3,D} {4,S} +6 Cl1s u0 {1,S} +7 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2209, + label = "Cds-CdH_Cds-OneDeH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2210, + label = "Cds-CdH_Cds-CtH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2211, + label = "Cds-CdH_Cds-CbH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2212, + label = "Cds(CdCb)-CdH_Cds-CbH_cycle-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 Cl1s u0 {1,S} +8 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2213, + label = "Cds-CdH_Cds-Cb(Cb)H_cycle-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 Cl1s u0 {1,S} +7 Cl1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2214, + label = "Cds-CdH_Cds-COH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2215, + label = "Cds-CdH_Cds-CdH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2216, + label = "Cds-CdH_Cds-CdH_cyc5_1-ClCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {6,S} +2 *1 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 Cl1s u0 {1,S} +7 Cl1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2217, + label = "Cds-CdH_Cds-CdH_cyc5_2-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 Cl1s u0 {1,S} +7 Cl1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2218, + label = "Cds-CdH_Cds-C=SH-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2219, + label = "Cds-CdH_Cds-OneDeH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2220, + label = "Cds-CdH_Cds-CtH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2221, + label = "Cds-CdH_Cds-CbH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2222, + label = "Cds(CdCb)-CdH_Cds-CbH_cycle-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 Cl1s u0 {1,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2223, + label = "Cds-CdH_Cds-Cb(Cb)H_cycle-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 Cl1s u0 {1,S} +7 Br1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2224, + label = "Cds-CdH_Cds-COH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2225, + label = "Cds-CdH_Cds-CdH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Cl1s u0 {1,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2226, + label = "Cds-CdH_Cds-CdH_cyc5_2-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 Cl1s u0 {1,S} +7 Br1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2227, + label = "Cds-CdH_Cds-C=SH-ClBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2228, + label = "Cds-CdH_Cds-OneDeCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2229, + label = "Cds-CdH_Cds-CtCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2230, + label = "Cds-CdH_Cds-CbCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2231, + label = "Cds-CdH_Cds-COCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2232, + label = "Cds-CdH_Cds-CdCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Cl1s u0 {1,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2233, + label = "Cds-CdH_Cds-C=SCs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2234, + label = "Cds-CdH_Cds-OneDeOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2235, + label = "Cds-CdH_Cds-CtOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2236, + label = "Cds-CdH_Cds-CbOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2237, + label = "Cds-CdH_Cds-COOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2238, + label = "Cds-CdH_Cds-CdOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Cl1s u0 {1,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2239, + label = "Cds-CdH_Cds-C=SOs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2240, + label = "Cds-CdH_Cds-OneDeSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2241, + label = "Cds-CdH_Cds-CtSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2242, + label = "Cds-CdH_Cds-CbSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2243, + label = "Cds-CdH_Cds-COSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2244, + label = "Cds-CdH_Cds-CdSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Cl1s u0 {1,S} +6 S2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2245, + label = "Cds-CdH_Cds-C=SSs-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2246, + label = "Cds-CdH_Cds-TwoDe-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cl1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2247, + label = "Cds-CdH_Cds-CdCd_cyc6-Cl", + group = +""" +1 *2 Cd u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,S} {10,D} +3 *1 Cd u0 {1,D} {8,S} {9,S} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {4,D} {7,S} +7 Cd u0 {5,D} {6,S} +8 Cd u0 {3,S} {11,D} +9 Cl1s u0 {3,S} +10 C u0 {2,D} +11 C u0 {8,D} +""", + kinetics = None, +) + +entry( + index = 2248, + label = "Cds-CdH_Cds-CdCd_cyc6_cyc5-Cl", + group = +""" +1 *2 Cd u0 {2,S} {3,D} {6,S} +2 Cd u0 {1,S} {5,D} {7,S} +3 *1 Cd u0 {1,D} {4,S} {10,S} +4 Cd u0 {3,S} {5,S} {11,D} +5 C u0 {2,D} {4,S} +6 Cd u0 {1,S} {8,D} +7 Cd u0 {2,S} {9,D} +8 Cd u0 {6,D} {9,S} +9 Cd u0 {7,D} {8,S} +10 Cl1s u0 {3,S} +11 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2249, + label = "Cds-CdH_Cds-CdH_cyc5_1-HCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {6,S} +2 *1 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 H u0 {1,S} +7 Cl1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2250, + label = "Cds-CdH_Cds-CdH_cyc5_1-FCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {6,S} +2 *1 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 F1s u0 {1,S} +7 Cl1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2251, + label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {6,S} +5 Cd u0 {3,D} {6,S} +6 Cs u0 {4,S} {5,S} +7 Cl1s u0 {1,S} +8 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2252, + label = "Cds-CdH_Cds-(CsH-Cds)_cyc5-ClCl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {5,S} +5 C u0 {3,D} {4,S} +6 Cl1s u0 {1,S} +7 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2253, + label = "Cds-C=SH_Cds-Cl", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} +4 Cl1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2254, + label = "Cds-OneDeH_Cds-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2255, + label = "Cds-CtH_Cds-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2256, + label = "Cds-CtH_Cds-CtH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2257, + label = "Cds-CtH_Cds-CbH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2258, + label = "Cds-CtH_Cds-COH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2259, + label = "Cds-CtH_Cds-CdH-BrBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Ct u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2260, + label = "Cds-CtH_Cds-C=SH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2261, + label = "Cds-CtH_Cds-OneDeCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2262, + label = "Cds-CtH_Cds-CtCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2263, + label = "Cds-CtH_Cds-CbCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2264, + label = "Cds-CtH_Cds-COCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2265, + label = "Cds-CtH_Cds-CdCs-Br", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2266, + label = "Cds-CtH_Cds-C=SCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2267, + label = "Cds-CtH_Cds-OneDeOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2268, + label = "Cds-CtH_Cds-CtOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2269, + label = "Cds-CtH_Cds-CbOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2270, + label = "Cds-CtH_Cds-COOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2271, + label = "Cds-CtH_Cds-CdOs-Br", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Ct u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2272, + label = "Cds-CtH_Cds-C=SOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2273, + label = "Cds-CtH_Cds-OneDeSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2274, + label = "Cds-CtH_Cds-CtSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2275, + label = "Cds-CtH_Cds-CbSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2276, + label = "Cds-CtH_Cds-COSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2277, + label = "Cds-CtH_Cds-CdSs-Br", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Ct u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2278, + label = "Cds-CtH_Cds-C=SSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2279, + label = "Cds-CtH_Cds-CdH-HBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2280, + label = "Cds-CbH_Cds-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2281, + label = "Cds-CbH_Cds-OneDeCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2282, + label = "Cds-CbH_Cds-CtCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2283, + label = "Cds-CbH_Cds-CbCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2284, + label = "Cds-CbH_Cds-COCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2285, + label = "Cds-CbH_Cds-CdCs-Br", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2286, + label = "Cds-CbH_Cds-C=SCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2287, + label = "Cds-CbH_Cds-OneDeOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2288, + label = "Cds-CbH_Cds-CtOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2289, + label = "Cds-CbH_Cds-CbOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2290, + label = "Cds-CbH_Cds-COOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2291, + label = "Cds-CbH_Cds-CdOs-Br", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 Cb u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2292, + label = "Cds-CbH_Cds-C=SOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2293, + label = "Cds-CbH_Cds-OneDeSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2294, + label = "Cds-CbH_Cds-CtSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2295, + label = "Cds-CbH_Cds-CbSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2296, + label = "Cds-CbH_Cds-COSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2297, + label = "Cds-CbH_Cds-CdSs-Br", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 Cb u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2298, + label = "Cds-CbH_Cds-C=SSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2299, + label = "Cds-CbH_Cds-CdH-HBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2300, + label = "Cds-CbH_Cds-Cd(CdCb)H-HBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 Cb u0 {2,S} +7 Br1s u0 {2,S} +8 Cb u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2301, + label = "Cds-CbH_Cds-CtH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2302, + label = "Cds-CbH_Cds-CbH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2303, + label = "Cds-CbH_Cds-COH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2304, + label = "Cds-CbH_Cds-CdH-BrBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Cb u0 {2,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2305, + label = "Cds-CbH_Cds-Cd(CdCb)H-BrBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 Br1s u0 {1,S} +6 Cb u0 {2,S} +7 Br1s u0 {2,S} +8 Cb u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2306, + label = "Cds-CbH_Cds-C=SH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2307, + label = "Cds-CbH_Cds-Cd(CdCb)H-FBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 F1s u0 {1,S} +6 Cb u0 {2,S} +7 Br1s u0 {2,S} +8 Cb u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2308, + label = "Cds-CbH_Cds-Cd(CdCb)H-ClBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 Cl1s u0 {1,S} +6 Cb u0 {2,S} +7 Br1s u0 {2,S} +8 Cb u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2309, + label = "Cds-COH_Cds-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CO u0 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2310, + label = "Cds-CdH_Cds-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2311, + label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {6,S} +5 Cd u0 {3,D} {6,S} +6 Cs u0 {4,S} {5,S} +7 Br1s u0 {1,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2312, + label = "Cds-CdH_Cds-(CsH-Cds)_cyc5-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {5,S} +5 C u0 {3,D} {4,S} +6 Br1s u0 {1,S} +7 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2313, + label = "Cds-CdH_Cds-OneDeH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2314, + label = "Cds-CdH_Cds-CtH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2315, + label = "Cds-CdH_Cds-CbH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2316, + label = "Cds(CdCb)-CdH_Cds-CbH_cycle-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 Br1s u0 {1,S} +8 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2317, + label = "Cds-CdH_Cds-Cb(Cb)H_cycle-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 Br1s u0 {1,S} +7 Br1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2318, + label = "Cds-CdH_Cds-COH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2319, + label = "Cds-CdH_Cds-CdH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Br1s u0 {1,S} +6 Br1s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2320, + label = "Cds-CdH_Cds-CdH_cyc5_1-BrBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {6,S} +2 *1 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 Br1s u0 {1,S} +7 Br1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2321, + label = "Cds-CdH_Cds-CdH_cyc5_2-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 Br1s u0 {1,S} +7 Br1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2322, + label = "Cds-CdH_Cds-C=SH-BrBr", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Br1s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2323, + label = "Cds-CdH_Cds-OneDeCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2324, + label = "Cds-CdH_Cds-CtCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2325, + label = "Cds-CdH_Cds-CbCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2326, + label = "Cds-CdH_Cds-COCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2327, + label = "Cds-CdH_Cds-CdCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Br1s u0 {1,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2328, + label = "Cds-CdH_Cds-C=SCs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2329, + label = "Cds-CdH_Cds-OneDeOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2330, + label = "Cds-CdH_Cds-CtOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2331, + label = "Cds-CdH_Cds-CbOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2332, + label = "Cds-CdH_Cds-COOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2333, + label = "Cds-CdH_Cds-CdOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Br1s u0 {1,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2334, + label = "Cds-CdH_Cds-C=SOs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2335, + label = "Cds-CdH_Cds-OneDeSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2336, + label = "Cds-CdH_Cds-CtSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2337, + label = "Cds-CdH_Cds-CbSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2338, + label = "Cds-CdH_Cds-COSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2339, + label = "Cds-CdH_Cds-CdSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {2,S} {8,D} +5 Br1s u0 {1,S} +6 S2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2340, + label = "Cds-CdH_Cds-C=SSs-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2341, + label = "Cds-CdH_Cds-TwoDe-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Br1s u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2342, + label = "Cds-CdH_Cds-CdCd_cyc6-Br", + group = +""" +1 *2 Cd u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,S} {10,D} +3 *1 Cd u0 {1,D} {8,S} {9,S} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {4,D} {7,S} +7 Cd u0 {5,D} {6,S} +8 Cd u0 {3,S} {11,D} +9 Br1s u0 {3,S} +10 C u0 {2,D} +11 C u0 {8,D} +""", + kinetics = None, +) + +entry( + index = 2343, + label = "Cds-CdH_Cds-CdCd_cyc6_cyc5-Br", + group = +""" +1 *2 Cd u0 {2,S} {3,D} {6,S} +2 Cd u0 {1,S} {5,D} {7,S} +3 *1 Cd u0 {1,D} {4,S} {10,S} +4 Cd u0 {3,S} {5,S} {11,D} +5 C u0 {2,D} {4,S} +6 Cd u0 {1,S} {8,D} +7 Cd u0 {2,S} {9,D} +8 Cd u0 {6,D} {9,S} +9 Cd u0 {7,D} {8,S} +10 Br1s u0 {3,S} +11 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2344, + label = "Cds-CdH_Cds-CdH_cyc5_1-HBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {6,S} +2 *1 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 H u0 {1,S} +7 Br1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2345, + label = "Cds-CdH_Cds-CdH_cyc5_1-FBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {6,S} +2 *1 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 F1s u0 {1,S} +7 Br1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2346, + label = "Cds-CdH_Cds-CdH_cyc5_1-ClBr", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {6,S} +2 *1 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 Cl1s u0 {1,S} +7 Br1s u0 {2,S} +8 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2347, + label = "Cds-C=SH_Cds-Br", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} +4 Br1s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2348, + label = "Ct_R", + group = +""" +1 *1 Ct u0 {2,T} +2 *2 R!H!Val7 u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 2349, + label = "Ct_Ct", + group = +""" +1 *1 Ct u0 {2,T} +2 *2 Ct u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 2350, + label = "Ct-/H_or_Val7/Ct-/H_or_Val7/", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2351, + label = "Ct-H_Ct-H", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2352, + label = "Ct-H_Ct-H-HF", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2353, + label = "Ct-H_Ct-H-HCl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2354, + label = "Ct-H_Ct-H-HBr", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2355, + label = "Ct-H_Ct-H-FF", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 F1s u0 {1,S} +4 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2356, + label = "Ct-H_Ct-H-FCl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 F1s u0 {1,S} +4 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2357, + label = "Ct-H_Ct-H-FBr", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 F1s u0 {1,S} +4 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2358, + label = "Ct-H_Ct-H-ClCl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2359, + label = "Ct-H_Ct-H-ClBr", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2360, + label = "Ct-H_Ct-H-BrBr", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Br1s u0 {1,S} +4 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2361, + label = "Ct-/H_or_Val7/Ct-Cs", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [H,Val7] u0 {1,S} +4 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2362, + label = "Ct-H_Ct-Cs", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2363, + label = "Ct-H_Ct-Cs-F", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 F1s u0 {1,S} +4 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2364, + label = "Ct-H_Ct-Cs-Cl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cl1s u0 {1,S} +4 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2365, + label = "Ct-H_Ct-Cs-Br", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Br1s u0 {1,S} +4 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2366, + label = "Ct-Cs_Ct-/H_or_Val7/", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 [H,Val7] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2367, + label = "Ct-Cs_Ct-H", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2368, + label = "Ct-Cs_Ct-H-F", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2369, + label = "Ct-Cs_Ct-H-Cl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2370, + label = "Ct-Cs_Ct-H-Br", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2371, + label = "Ct-Cs_Ct-Cs", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2372, + label = "Ct-/H_or_Val7/Ct-De", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [H,Val7] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2373, + label = "Ct-H_Ct-De", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2374, + label = "Ct-H_Ct-Ct", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2375, + label = "Ct-H_Ct-Cb", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2376, + label = "Ct-H_Ct-CO", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2377, + label = "Ct-H_Ct-Cd", + group = +""" +1 *2 Ct u0 {2,T} {3,S} +2 *1 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 H u0 {2,S} +5 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2378, + label = "Ct-H_Ct-Cd-C-Cb", + group = +""" +1 *2 Ct u0 {2,S} {3,T} +2 Cd u0 {1,S} {4,D} +3 *1 Ct u0 {1,T} {5,S} +4 C u0 {2,D} {6,S} +5 H u0 {3,S} +6 Cb u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2379, + label = "Ct-H_Ct-C=S", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2380, + label = "Ct-H_Ct-De-F", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 F1s u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2381, + label = "Ct-H_Ct-Ct-F", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 F1s u0 {1,S} +4 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2382, + label = "Ct-H_Ct-Cb-F", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 F1s u0 {1,S} +4 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2383, + label = "Ct-H_Ct-CO-F", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 F1s u0 {1,S} +4 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2384, + label = "Ct-H_Ct-Cd-F", + group = +""" +1 *2 Ct u0 {2,T} {3,S} +2 *1 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 F1s u0 {2,S} +5 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2385, + label = "Ct-H_Ct-Cd-C-Cb-F", + group = +""" +1 *2 Ct u0 {2,S} {3,T} +2 Cd u0 {1,S} {4,D} +3 *1 Ct u0 {1,T} {5,S} +4 C u0 {2,D} {6,S} +5 F1s u0 {3,S} +6 Cb u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2386, + label = "Ct-H_Ct-C=S-F", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 F1s u0 {1,S} +4 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2387, + label = "Ct-H_Ct-De-Cl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cl1s u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2388, + label = "Ct-H_Ct-Ct-Cl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cl1s u0 {1,S} +4 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2389, + label = "Ct-H_Ct-Cb-Cl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cl1s u0 {1,S} +4 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2390, + label = "Ct-H_Ct-CO-Cl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cl1s u0 {1,S} +4 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2391, + label = "Ct-H_Ct-Cd-Cl", + group = +""" +1 *2 Ct u0 {2,T} {3,S} +2 *1 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Cl1s u0 {2,S} +5 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2392, + label = "Ct-H_Ct-Cd-C-Cb-Cl", + group = +""" +1 *2 Ct u0 {2,S} {3,T} +2 Cd u0 {1,S} {4,D} +3 *1 Ct u0 {1,T} {5,S} +4 C u0 {2,D} {6,S} +5 Cl1s u0 {3,S} +6 Cb u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2393, + label = "Ct-H_Ct-C=S-Cl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cl1s u0 {1,S} +4 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2394, + label = "Ct-H_Ct-De-Br", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Br1s u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2395, + label = "Ct-H_Ct-Ct-Br", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Br1s u0 {1,S} +4 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2396, + label = "Ct-H_Ct-Cb-Br", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Br1s u0 {1,S} +4 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2397, + label = "Ct-H_Ct-CO-Br", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Br1s u0 {1,S} +4 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2398, + label = "Ct-H_Ct-Cd-Br", + group = +""" +1 *2 Ct u0 {2,T} {3,S} +2 *1 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Br1s u0 {2,S} +5 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2399, + label = "Ct-H_Ct-Cd-C-Cb-Br", + group = +""" +1 *2 Ct u0 {2,S} {3,T} +2 Cd u0 {1,S} {4,D} +3 *1 Ct u0 {1,T} {5,S} +4 C u0 {2,D} {6,S} +5 Br1s u0 {3,S} +6 Cb u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2400, + label = "Ct-H_Ct-C=S-Br", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Br1s u0 {1,S} +4 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2401, + label = "Ct-Cs_Ct-De", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2402, + label = "Ct-Cs_Ct-Ct", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2403, + label = "Ct-Cs_Ct-Cb", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2404, + label = "Ct-Cs_Ct-CO", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 CO u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2405, + label = "Ct-Cs_Ct-Cd", + group = +""" +1 *2 Ct u0 {2,T} {3,S} +2 *1 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} +5 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2406, + label = "Ct-Cs_Ct-C=S", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2407, + label = "Ct-De_Ct-/H_or_Val7/", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [H,Val7] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2408, + label = "Ct-De_Ct-H", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2409, + label = "Ct-Cb_Ct-H", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cb u0 {1,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2410, + label = "Ct-CO_Ct-H", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CO u0 {1,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2411, + label = "Ct-Cd_Ct-H", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 H u0 {2,S} +5 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2412, + label = "Ct-Ct_Ct-H", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Ct u0 {1,S} {5,T} +4 H u0 {2,S} +5 Ct u0 {3,T} +""", + kinetics = None, +) + +entry( + index = 2413, + label = "Ct-C=S_Ct-H", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CS u0 {1,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2414, + label = "Ct-De_Ct-H-F", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2415, + label = "Ct-Cb_Ct-H-F", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cb u0 {1,S} +4 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2416, + label = "Ct-CO_Ct-H-F", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CO u0 {1,S} +4 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2417, + label = "Ct-Cd_Ct-H-F", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 F1s u0 {2,S} +5 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2418, + label = "Ct-Ct_Ct-H-F", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Ct u0 {1,S} {5,T} +4 F1s u0 {2,S} +5 Ct u0 {3,T} +""", + kinetics = None, +) + +entry( + index = 2419, + label = "Ct-C=S_Ct-H-F", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CS u0 {1,S} +4 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2420, + label = "Ct-De_Ct-H-Cl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2421, + label = "Ct-Cb_Ct-H-Cl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cb u0 {1,S} +4 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2422, + label = "Ct-CO_Ct-H-Cl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CO u0 {1,S} +4 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2423, + label = "Ct-Cd_Ct-H-Cl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Cl1s u0 {2,S} +5 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2424, + label = "Ct-Ct_Ct-H-Cl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Ct u0 {1,S} {5,T} +4 Cl1s u0 {2,S} +5 Ct u0 {3,T} +""", + kinetics = None, +) + +entry( + index = 2425, + label = "Ct-C=S_Ct-H-Cl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CS u0 {1,S} +4 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2426, + label = "Ct-De_Ct-H-Br", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2427, + label = "Ct-Cb_Ct-H-Br", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cb u0 {1,S} +4 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2428, + label = "Ct-CO_Ct-H-Br", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CO u0 {1,S} +4 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2429, + label = "Ct-Cd_Ct-H-Br", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Br1s u0 {2,S} +5 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2430, + label = "Ct-Ct_Ct-H-Br", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Ct u0 {1,S} {5,T} +4 Br1s u0 {2,S} +5 Ct u0 {3,T} +""", + kinetics = None, +) + +entry( + index = 2431, + label = "Ct-C=S_Ct-H-Br", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CS u0 {1,S} +4 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2432, + label = "Ct-De_Ct-Cs", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2433, + label = "Ct-Cb_Ct-Cs", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cb u0 {1,S} +4 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2434, + label = "Ct-CO_Ct-Cs", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CO u0 {1,S} +4 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2435, + label = "Ct-Cd_Ct-Cs", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} +4 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2436, + label = "Ct-Ct_Ct-Cs", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Ct u0 {1,S} {5,T} +4 Cs u0 {2,S} +5 C u0 {3,T} +""", + kinetics = None, +) + +entry( + index = 2437, + label = "Ct-CS_Ct-Cs", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CS u0 {1,S} +4 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2438, + label = "Ct-De_Ct-De", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2439, + label = "Ct-Ct_Ct-Ct", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Ct u0 {1,S} +4 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2440, + label = "Ct-Cd_Ct-Ct", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Ct u0 {2,S} +5 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2441, + label = "Ct-Ct_Ct-Cd", + group = +""" +1 *2 Ct u0 {2,T} {3,S} +2 *1 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Ct u0 {2,S} +5 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2442, + label = "Ct-Cd_Ct-Cd", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {2,S} {6,D} +5 C u0 {3,D} +6 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2443, + label = "Ct-Cd_Ct-Cd_cyc6", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {2,S} {6,D} +5 Cd u0 {3,D} {6,S} +6 Cd u0 {4,D} {5,S} +""", + kinetics = None, +) + +entry( + index = 2444, + label = "Ct-De_Ct-Cb", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2445, + label = "Ct-Cd_Ct-Cb", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} +4 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2446, + label = "Ct-CdCdCb_Ct-Cb_cyc6", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +""", + kinetics = None, +) + +entry( + index = 2447, + label = "Ct-Cb_Ct-Cd", + group = +""" +1 *1 Ct u0 {2,T} {4,S} +2 *2 Ct u0 {1,T} {3,S} +3 Cd u0 {2,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2448, + label = "Ct-Cb_Ct-CdCdCb_cyc6", + group = +""" +1 *2 Ct u0 {2,T} {3,S} +2 *1 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +""", + kinetics = None, +) + +entry( + index = 2449, + label = "Ct-Cb_Ct-CdCb_cyc5", + group = +""" +1 *1 Ct u0 {2,T} {4,S} +2 *2 Ct u0 {1,T} {3,S} +3 Cd u0 {2,S} {5,S} +4 Cb u0 {1,S} {5,B} +5 Cb u0 {3,S} {4,B} +""", + kinetics = None, +) + +entry( + index = 2450, + label = "Ct-O_Ct", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} +3 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2451, + label = "Ct-O_Ct-Cb", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 O u0 {1,S} +4 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2452, + label = "Ct_Nt", + group = +""" +1 *1 Ct u0 {2,T} +2 *2 [N3t,N5tc] u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 2453, + label = "Ct_N3t", + group = +""" +1 *1 Ct u0 {2,T} +2 *2 N3t u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 2454, + label = "Ct-/H_or_Val7/N3t", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 N3t u0 {1,T} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2455, + label = "Ct-H_N3t", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 N3t u0 {1,T} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2456, + label = "Ct-H_N3t-F", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 N3t u0 {1,T} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2457, + label = "Ct-H_N3t-Cl", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 N3t u0 {1,T} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2458, + label = "Ct-H_N3t-Br", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 N3t u0 {1,T} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2459, + label = "Ct-NonDe_N3t", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 N3t u0 {1,T} +3 [Cs,N3s,N5sc,O2s,S2s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2460, + label = "Ct-OneDe_N3t", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 N3t u0 {1,T} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2461, + label = "Ct_N5t", + group = +""" +1 *1 Ct u0 {2,T} +2 *2 N5tc u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 2462, + label = "Od_R", + group = +""" +1 *1 O2d u0 {2,D} +2 *2 R!H!Val7 u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2463, + label = "Od_CO", + group = +""" +1 *2 C u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 R u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2464, + label = "Od_CO-/H_or_Val7/H_or_Val7/", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2465, + label = "Od_CO-HH", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2466, + label = "Od_CO-HH-HF", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2467, + label = "Od_CO-HH-HCl", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2468, + label = "Od_CO-HH-HBr", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 H u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2469, + label = "Od_CO-HH-FF", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2470, + label = "Od_CO-HH-FCl", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2471, + label = "Od_CO-HH-FBr", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2472, + label = "Od_CO-HH-ClCl", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2473, + label = "Od_CO-HH-ClBr", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2474, + label = "Od_CO-HH-BrBr", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2475, + label = "Od_CO-Nd/H_or_Val7/", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cs,O2s,S2s] u0 {1,S} +4 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2476, + label = "Od_CO-NdH", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cs,O2s,S2s] u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2477, + label = "Od_CO-CsH", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cs u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2478, + label = "Od_CO-NdH-F", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cs,O2s,S2s] u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2479, + label = "Od_CO-CsH-F", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2480, + label = "Od_CO-NdH-Cl", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cs,O2s,S2s] u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2481, + label = "Od_CO-CsH-Cl", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2482, + label = "Od_CO-NdH-Br", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cs,O2s,S2s] u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2483, + label = "Od_CO-CsH-Br", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2484, + label = "Od_CO-NdNd", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cs,O2s,S2s] u0 {1,S} +4 [Cs,O2s,S2s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2485, + label = "Od_CO-CsCs", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2486, + label = "Od_CO-De/H_or_Val7/", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2487, + label = "Od_CO-DeH", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2488, + label = "Od_CO-CdH", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cd u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2489, + label = "Od_CO-CtH", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Ct u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2490, + label = "Od_CO-DeH-F", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2491, + label = "Od_CO-CdH-F", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cd u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2492, + label = "Od_CO-CtH-F", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2493, + label = "Od_CO-DeH-Cl", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2494, + label = "Od_CO-CdH-Cl", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cd u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2495, + label = "Od_CO-CtH-Cl", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2496, + label = "Od_CO-DeH-Br", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2497, + label = "Od_CO-CdH-Br", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cd u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2498, + label = "Od_CO-CtH-Br", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2499, + label = "Od_CO-DeNd", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O2s,S2s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2500, + label = "Od_CO-CdCs", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cd u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2501, + label = "Od_CO-CtCs", + group = +""" +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2502, + label = "Od_Cdd", + group = +""" +1 *2 C u0 {2,D} {3,D} +2 *1 O2d u0 {1,D} +3 R!H!Val7 u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2503, + label = "Od_Cdd-O2d", + group = +""" +1 *2 C u0 {2,D} {3,D} +2 *1 O2d u0 {1,D} +3 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2504, + label = "Od_Nd", + group = +""" +1 *1 O2d u0 {2,D} +2 *2 N u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2505, + label = "Od_N3d", + group = +""" +1 *1 O2d u0 {2,D} +2 *2 N3d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2506, + label = "Od_N5dc", + group = +""" +1 *1 O2d u0 {2,D} +2 *2 N5dc u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2507, + label = "Nd_R", + group = "OR{N1dc_R, N3d_R}", + kinetics = None, +) + +entry( + index = 2508, + label = "N1dc_R", + group = +""" +1 *1 N1dc u0 p2 {2,D} +2 *2 R!H!Val7 u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2509, + label = "N3d_R", + group = +""" +1 *1 N3d u0 {2,D} +2 *2 R!H!Val7 u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2510, + label = "N3d_Cd", + group = +""" +1 *1 N3d u0 {2,D} +2 *2 [Cd,Cdd] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2511, + label = "N3d_Cds", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} +3 R u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2512, + label = "N3d-/H_or_Val7/Cds", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 [H,Val7] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2513, + label = "N3d-H_Cds", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2514, + label = "N3d-H_Cds-HH", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2515, + label = "N3d-H_Cds-NonDeH", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2516, + label = "N3d-H_Cds-NonDe2", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +4 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +5 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2517, + label = "N3d-H_Cds-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2518, + label = "N3d-H_Cds-HH-HHF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2519, + label = "N3d-H_Cds-HH-HFF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2520, + label = "N3d-H_Cds-HH-FFF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2521, + label = "N3d-H_Cds-NonDeH-HF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +4 H u0 {1,S} +5 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2522, + label = "N3d-H_Cds-NonDeH-FF", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2523, + label = "N3d-H_Cds-NonDe2-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +4 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +5 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2524, + label = "N3d-H_Cds-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2525, + label = "N3d-H_Cds-HH-HHCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2526, + label = "N3d-H_Cds-HH-HFCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2527, + label = "N3d-H_Cds-HH-HClCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2528, + label = "N3d-H_Cds-HH-FFCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2529, + label = "N3d-H_Cds-HH-FClCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2530, + label = "N3d-H_Cds-HH-ClClCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2531, + label = "N3d-H_Cds-NonDeH-HCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +4 H u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2532, + label = "N3d-H_Cds-NonDeH-FCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +4 F1s u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2533, + label = "N3d-H_Cds-NonDeH-ClCl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2534, + label = "N3d-H_Cds-NonDe2-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +4 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +5 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2535, + label = "N3d-H_Cds-Br", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2536, + label = "N3d-NonDe_Cds", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +5 [Cs,N3s,N5sc,O2s,S2s] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2537, + label = "N3d-OneDe_Cds", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2538, + label = "N3d_Cdd", + group = +""" +1 *1 N3d u0 {2,D} +2 *2 Cdd u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2539, + label = "N3d_Od", + group = +""" +1 *1 N3d u0 {2,D} +2 *2 O2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2540, + label = "N3d-/H_or_Val7/Od", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 O2d u0 {1,D} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2541, + label = "N3d-H_Od", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2542, + label = "N3d-H_Od-F", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 O2d u0 {1,D} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2543, + label = "N3d-H_Od-Cl", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 O2d u0 {1,D} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2544, + label = "N3d-H_Od-Br", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 O2d u0 {1,D} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2545, + label = "N3d-NonDe_Od", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 O2d u0 {1,D} +3 [Cs,N3s,O2s,S2s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2546, + label = "N3d-OneDe_Od", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 O2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2547, + label = "N3d_Nd", + group = +""" +1 *1 N3d u0 {2,D} +2 *2 N u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2548, + label = "N3d_N3d", + group = +""" +1 *1 N3d u0 {2,D} +2 *2 N3d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2549, + label = "N3d-/H_or_Val7/N3d", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2550, + label = "N3d-H_N3d", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2551, + label = "N3d-H_N3d-H", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 H u0 {1,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2552, + label = "N3d-H_N3d-H-HF", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 H u0 {1,S} +4 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2553, + label = "N3d-H_N3d-H-HCl", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 H u0 {1,S} +4 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2554, + label = "N3d-H_N3d-H-HBr", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 H u0 {1,S} +4 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2555, + label = "N3d-H_N3d-NonDe", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 H u0 {1,S} +4 [Cs,N3s,O2s,S2s] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2556, + label = "N3d-H_N3d-OneDe", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2557, + label = "N3d-H_N3d-F", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2558, + label = "N3d-H_N3d-H-FF", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 F1s u0 {1,S} +4 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2559, + label = "N3d-H_N3d-H-FCl", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 F1s u0 {1,S} +4 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2560, + label = "N3d-H_N3d-H-FBr", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 F1s u0 {1,S} +4 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2561, + label = "N3d-H_N3d-NonDe-F", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 F1s u0 {1,S} +4 [Cs,N3s,O2s,S2s] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2562, + label = "N3d-H_N3d-OneDe-F", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 F1s u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2563, + label = "N3d-H_N3d-Cl", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2564, + label = "N3d-H_N3d-H-ClCl", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2565, + label = "N3d-H_N3d-H-ClBr", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2566, + label = "N3d-H_N3d-NonDe-Cl", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 Cl1s u0 {1,S} +4 [Cs,N3s,O2s,S2s] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2567, + label = "N3d-H_N3d-OneDe-Cl", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 Cl1s u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2568, + label = "N3d-H_N3d-Br", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2569, + label = "N3d-H_N3d-H-BrBr", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 Br1s u0 {1,S} +4 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2570, + label = "N3d-H_N3d-NonDe-Br", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 Br1s u0 {1,S} +4 [Cs,N3s,O2s,S2s] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2571, + label = "N3d-H_N3d-OneDe-Br", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 Br1s u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2572, + label = "N3d-NonDe_N3d", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} +3 [Cs,N3s,O2s,S2s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2573, + label = "N3d-OneDe_N3d", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2574, + label = "N3d_N5dc", + group = +""" +1 *1 N3d u0 {2,D} +2 *2 [N5dc,N5tc] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2575, + label = "Nt_R", + group = "OR{N3t_R, N5t_R}", + kinetics = None, +) + +entry( + index = 2576, + label = "N3t_R", + group = +""" +1 *1 N3t u0 {2,T} +2 *2 R!H!Val7 u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 2577, + label = "N3t_Ct", + group = +""" +1 *1 N3t u0 {2,T} +2 *2 Ct u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 2578, + label = "N3t_Ct-/H_or_Val7/", + group = +""" +1 *2 Ct u0 {2,T} {3,S} +2 *1 N3t u0 {1,T} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2579, + label = "N3t_Ct-H", + group = +""" +1 *2 Ct u0 {2,T} {3,S} +2 *1 N3t u0 {1,T} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2580, + label = "N3t_Ct-H-F", + group = +""" +1 *2 Ct u0 {2,T} {3,S} +2 *1 N3t u0 {1,T} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2581, + label = "N3t_Ct-H-Cl", + group = +""" +1 *2 Ct u0 {2,T} {3,S} +2 *1 N3t u0 {1,T} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2582, + label = "N3t_Ct-H-Br", + group = +""" +1 *2 Ct u0 {2,T} {3,S} +2 *1 N3t u0 {1,T} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2583, + label = "N3t_Ct-NonDe", + group = +""" +1 *2 Ct u0 {2,T} {3,S} +2 *1 N3t u0 {1,T} +3 [Cs,N3s,N5sc,O2s,S2s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2584, + label = "N3t_Ct-OneDe", + group = +""" +1 *2 Ct u0 {2,T} {3,S} +2 *1 N3t u0 {1,T} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2585, + label = "N3t_N3t", + group = +""" +1 *1 N3t u0 {2,T} +2 *2 N3t u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 2586, + label = "N5t_R", + group = +""" +1 *1 N5tc u0 {2,T} +2 *2 R!H!Val7 u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 2587, + label = "Sd_R", + group = +""" +1 *1 S u0 {2,D} +2 *2 R!H!Val7 u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2588, + label = "Sd_Cdd", + group = +""" +1 *2 Cdd u0 {2,D} {3,D} +2 *1 S2d u0 p2 {1,D} +3 R!H!Val7 u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2589, + label = "Sd_Cdd-S2d", + group = +""" +1 *2 Cdd u0 {2,D} {3,D} +2 *1 S2d u0 p2 {1,D} +3 S2d u0 p2 {1,D} +""", + kinetics = None, +) + +entry( + index = 2590, + label = "Sd_Cd", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 R u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2591, + label = "Sd_Cds-/H_or_Val7/H_or_Val7/", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2592, + label = "Sd_Cds-HH", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2593, + label = "Sd_Cds-HH-HF", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2594, + label = "Sd_Cds-HH-HCl", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2595, + label = "Sd_Cds-HH-HBr", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 H u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2596, + label = "Sd_Cds-HH-FF", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2597, + label = "Sd_Cds-HH-FCl", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2598, + label = "Sd_Cds-HH-FBr", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2599, + label = "Sd_Cds-HH-ClCl", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2600, + label = "Sd_Cds-HH-ClBr", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2601, + label = "Sd_Cds-HH-BrBr", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2602, + label = "Sd_Cds-Cs/H_or_Val7/", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cs u0 {1,S} +4 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2603, + label = "Sd_Cds-CsH", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cs u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2604, + label = "Sd_Cds-CsH-F", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2605, + label = "Sd_Cds-CsH-Cl", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2606, + label = "Sd_Cds-CsH-Br", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2607, + label = "Sd_Cds-Os/H_or_Val7/", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 O2s u0 {1,S} +4 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2608, + label = "Sd_Cds-OsH", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 O2s u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2609, + label = "Sd_Cds-OsH-F", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 O2s u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2610, + label = "Sd_Cds-OsH-Cl", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 O2s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2611, + label = "Sd_Cds-OsH-Br", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 O2s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2612, + label = "Sd_Cds-OsCs", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 O2s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2613, + label = "Sd_Cds-CsCs", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2614, + label = "Sd_Cds-OneDe/H_or_Val7/", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2615, + label = "Sd_Cds-OneDeH", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2616, + label = "Sd_Cds-CtH", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2617, + label = "Sd_Cds-CbH", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2618, + label = "Sd_Cds-COH", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2619, + label = "Sd_Cds-CdH", + group = +""" +1 *2 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *1 S2d u0 p2 {1,D} +4 H u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 2620, + label = "Sd_Cds-C=SH", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2621, + label = "Sd_Cds-OneDeH-F", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2622, + label = "Sd_Cds-CtH-F", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2623, + label = "Sd_Cds-CbH-F", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2624, + label = "Sd_Cds-COH-F", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2625, + label = "Sd_Cds-CdH-F", + group = +""" +1 *2 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *1 S2d u0 p2 {1,D} +4 F1s u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 2626, + label = "Sd_Cds-C=SH-F", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2627, + label = "Sd_Cds-OneDeH-Cl", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2628, + label = "Sd_Cds-CtH-Cl", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2629, + label = "Sd_Cds-CbH-Cl", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2630, + label = "Sd_Cds-COH-Cl", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2631, + label = "Sd_Cds-CdH-Cl", + group = +""" +1 *2 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *1 S2d u0 p2 {1,D} +4 Cl1s u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 2632, + label = "Sd_Cds-C=SH-Cl", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2633, + label = "Sd_Cds-OneDeH-Br", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2634, + label = "Sd_Cds-CtH-Br", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2635, + label = "Sd_Cds-CbH-Br", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2636, + label = "Sd_Cds-COH-Br", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2637, + label = "Sd_Cds-CdH-Br", + group = +""" +1 *2 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *1 S2d u0 p2 {1,D} +4 Br1s u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 2638, + label = "Sd_Cds-C=SH-Br", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2639, + label = "Sd_Cds-OneDeCs", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2640, + label = "Sd_Cds-CtCs", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2641, + label = "Sd_Cds-CbCs", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2642, + label = "Sd_Cds-COCs", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2643, + label = "Sd_Cds-CdCs", + group = +""" +1 *2 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *1 S2d u0 p2 {1,D} +4 Cs u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 2644, + label = "Sd_Cds-C=SCs", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2645, + label = "Sd_Cds-TwoDe", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2646, + label = "Sd_Cds-CtCt", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2647, + label = "Sd_Cds-CtCb", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2648, + label = "Sd_Cds-CtCO", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2649, + label = "Sd_Cds-CbCb", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2650, + label = "Sd_Cds-CbCO", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2651, + label = "Sd_Cds-COCO", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2652, + label = "Sd_Cds-CdCt", + group = +""" +1 *2 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *1 S2d u0 p2 {1,D} +4 Ct u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 2653, + label = "Sd_Cds-CdCb", + group = +""" +1 *2 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *1 S2d u0 p2 {1,D} +4 Cb u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 2654, + label = "Sd_Cds-CdCO", + group = +""" +1 *2 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *1 S2d u0 p2 {1,D} +4 CO u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 2655, + label = "Sd_Cds-CtC=S", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2656, + label = "Sd_Cds-CbC=S", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2657, + label = "Sd_Cds-COC=S", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2658, + label = "Sd_Cds-CdCd", + group = +""" +1 *2 CS u0 {2,S} {3,S} {4,D} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 *1 S2d u0 p2 {1,D} +5 C u0 {2,D} +6 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2659, + label = "Sd_Cds-CdC=S", + group = +""" +1 *2 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *1 S2d u0 p2 {1,D} +4 CS u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 2660, + label = "Sd_Cds-C=SC=S", + group = +""" +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 26600, + label = "HVal7J", + group = +""" +1 *3 [H,Val7] u1 +""", + kinetics = None, +) + + +entry( + index = 26601, + label = "HJ", + group = +""" +1 *3 H u1 +""", + kinetics = None, +) + +entry( + index = 26602, + label = "Val7J", + group = +""" +1 *3 Val7 u1 +""", + kinetics = None, +) + +entry( + index = 26603, + label = "FJ", + group = +""" +1 *3 F u1 +""", + kinetics = None, +) + + +entry( + index = 26604, + label = "ClJ", + group = +""" +1 *3 Cl u1 +""", + kinetics = None, +) + + +entry( + index = 26605, + label = "BrJ", + group = +""" +1 *3 Br u1 +""", + kinetics = None, +) + +entry( + index = 2662, + label = "Y_1centerquadrad", + group = "OR{C_quintet, C_triplet}", + kinetics = None, +) + +entry( + index = 2663, + label = "C_quintet", + group = +""" +1 *3 C u4 p0 +""", + kinetics = None, +) + +entry( + index = 2664, + label = "C_triplet", + group = +""" +1 *3 C u2 p1 +""", + kinetics = None, +) + +entry( + index = 2665, + label = "Y_1centertrirad", + group = "OR{N_atom_quartet, N_atom_doublet, C/H_or_Val7/quartet, C/H_or_Val7/doublet}", + kinetics = None, +) + +entry( + index = 2666, + label = "N_atom_quartet", + group = +""" +1 *3 N u3 p1 +""", + kinetics = None, +) + +entry( + index = 2667, + label = "N_atom_doublet", + group = +""" +1 *3 N u1 p2 +""", + kinetics = None, +) + +entry( + index = 2668, + label = "C/H_or_Val7/quartet", + group = +""" +1 *3 Cs u3 p0 {2,S} +2 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2669, + label = "CH_quartet", + group = +""" +1 *3 Cs u3 p0 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2670, + label = "CH_quartet-F", + group = +""" +1 *3 Cs u3 p0 {2,S} +2 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2671, + label = "CH_quartet-Cl", + group = +""" +1 *3 Cs u3 p0 {2,S} +2 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2672, + label = "CH_quartet-Br", + group = +""" +1 *3 Cs u3 p0 {2,S} +2 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2673, + label = "C/H_or_Val7/doublet", + group = +""" +1 *3 C u1 p1 {2,S} +2 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2674, + label = "CH_doublet", + group = +""" +1 *3 C u1 p1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2675, + label = "CH_doublet-F", + group = +""" +1 *3 C u1 p1 {2,S} +2 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2676, + label = "CH_doublet-Cl", + group = +""" +1 *3 C u1 p1 {2,S} +2 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2677, + label = "CH_doublet-Br", + group = +""" +1 *3 C u1 p1 {2,S} +2 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2678, + label = "Y_1centerbirad", + group = +""" +1 *3 R!H!Val7 u2 +""", + kinetics = None, +) + +entry( + index = 2679, + label = "O_atom_triplet", + group = +""" +1 *3 O u2 +""", + kinetics = None, +) + +entry( + index = 2680, + label = "SJJ", + group = +""" +1 *3 S u2 +""", + kinetics = None, +) + +entry( + index = 2681, + label = "C/H_or_Val7/2_triplet", + group = +""" +1 *3 C u2 {2,S} {3,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2682, + label = "CH2_triplet", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *3 C u2 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 867, - label = "Cds-CdCd_Cds-TwoDe", - group = + index = 2683, + label = "CH2_triplet-HF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *3 C u2 {2,S} {3,S} +2 H u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 868, - label = "Cds-CdCd_Cds-CtCt", - group = + index = 2684, + label = "CH2_triplet-HCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Ct u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *3 C u2 {2,S} {3,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 869, - label = "Cds-CdCd_Cds-CtCb", - group = + index = 2685, + label = "CH2_triplet-HBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Ct u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *3 C u2 {2,S} {3,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 870, - label = "Cds-CdCd_Cds-CtCO", - group = + index = 2686, + label = "CH2_triplet-FF", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Ct u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *3 C u2 {2,S} {3,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 871, - label = "Cds-CdCd_Cds-CbCb", - group = + index = 2687, + label = "CH2_triplet-FCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cb u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *3 C u2 {2,S} {3,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 872, - label = "Cds-CdCd_Cds-CbCO", - group = + index = 2688, + label = "CH2_triplet-FBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cb u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *3 C u2 {2,S} {3,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 873, - label = "Cds-CdCd_Cds-COCO", - group = + index = 2689, + label = "CH2_triplet-ClCl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 CO u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *3 C u2 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 874, - label = "Cds-CdCd_Cds-CdCt", - group = + index = 2690, + label = "CH2_triplet-ClBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {5,D} +1 *3 C u2 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 875, - label = "Cds-CdCd_Cds-CdCb", - group = + index = 2691, + label = "CH2_triplet-BrBr", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {5,D} +1 *3 C u2 {2,S} {3,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 876, - label = "Cds-CdCd_Cds-CdCO", - group = + index = 2692, + label = "CO_birad", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {5,D} +1 *3 C u2 {2,D} +2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 877, - label = "Cds-CdCd_Cds-CtC=S", - group = + index = 2693, + label = "N/H_or_Val7/triplet", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Ct u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *3 N3s u2 {2,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 878, - label = "Cds-CdCd_Cds-CbC=S", - group = + index = 2694, + label = "NH_triplet", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cb u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *3 N3s u2 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 879, - label = "Cds-CdCd_Cds-COC=S", - group = + index = 2695, + label = "NH_triplet-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 CO u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *3 N3s u2 {2,S} +2 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 880, - label = "Cds-CdCd_Cds-CdCd", - group = + index = 2696, + label = "NH_triplet-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 Cd u0 {2,S} {10,D} -7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {5,D} -10 C u0 {6,D} +1 *3 N3s u2 {2,S} +2 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 881, - label = "Cds-CdCd_Cds-CdC=S", - group = + index = 2697, + label = "NH_triplet-Br", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 CS u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {5,D} +1 *3 N3s u2 {2,S} +2 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 882, - label = "Cds-CdCd_Cds-C=SC=S", - group = + index = 2698, + label = "CJ", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 CS u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *3 C u1 p0 """, kinetics = None, ) entry( - index = 883, - label = "Cds-CdC=S_Cds", - group = + index = 2699, + label = "CbJ", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 CS u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +1 *3 Cb u1 p0 """, kinetics = None, ) entry( - index = 884, - label = "Cds-C=SC=S_Cds", - group = + index = 2700, + label = "CtJ", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CS u0 {1,S} -4 CS u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *3 Ct u1 p0 {2,T} +2 R!H!Val7 u0 {1,T} """, kinetics = None, ) entry( - index = 885, - label = "Cds-OJH_Cds", - group = + index = 2701, + label = "CtJ_Ct", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *3 Ct u1 p0 {2,T} +2 Ct u0 {1,T} """, kinetics = None, ) entry( - index = 886, - label = "Cds-OJH_Cds-HH", - group = + index = 2702, + label = "CtJ_N3t", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *3 Ct u1 p0 {2,T} +2 N3t u0 {1,T} """, kinetics = None, ) entry( - index = 887, - label = "Cds-OJH_Cds-CsH", - group = + index = 2703, + label = "C2b", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *3 C u1 p0 {2,T} +2 C u1 {1,T} """, kinetics = None, ) entry( - index = 888, - label = "Cds-OJNonDe_Cds", - group = + index = 2704, + label = "C=SJ", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *3 CS u1 p0 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 889, - label = "Cds-OJCs_Cds-HH", - group = + index = 2705, + label = "C=SJ-/H_or_Val7/", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *3 CS u1 p0 {2,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 890, - label = "Cds-OJDe_Cds", - group = + index = 2706, + label = "C=SJ-H", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *3 CS u1 p0 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 891, - label = "Ct_R", - group = + index = 2707, + label = "C=SJ-H-F", + group = """ -1 *1 Ct u0 {2,T} -2 *2 R!H u0 {1,T} +1 *3 CS u1 p0 {2,S} +2 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 892, - label = "Ct_Ct", - group = + index = 2708, + label = "C=SJ-H-Cl", + group = """ -1 *1 Ct u0 {2,T} -2 *2 Ct u0 {1,T} +1 *3 CS u1 p0 {2,S} +2 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 893, - label = "Ct-H_Ct-H", - group = + index = 2709, + label = "C=SJ-H-Br", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 H u0 {2,S} +1 *3 CS u1 p0 {2,S} +2 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 894, - label = "Ct-H_Ct-Cs", - group = + index = 2710, + label = "C=SJ-Cs", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 Cs u0 {2,S} +1 *3 CS u1 p0 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 895, - label = "Ct-Cs_Ct-H", - group = + index = 2711, + label = "C=SJ-Ct", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 H u0 {2,S} +1 *3 CS u1 p0 {2,S} +2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 896, - label = "Ct-Cs_Ct-Cs", - group = + index = 2712, + label = "C=SJ-Cb", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 Cs u0 {2,S} +1 *3 CS u1 p0 {2,S} +2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 897, - label = "Ct-H_Ct-De", - group = + index = 2713, + label = "C=SJ-CO", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *3 CS u1 p0 {2,S} +2 CO u0 {1,S} """, kinetics = None, ) entry( - index = 898, - label = "Ct-H_Ct-Ct", - group = + index = 2714, + label = "C=SJ-O2s", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 Ct u0 {2,S} +1 *3 CS u1 p0 {2,S} +2 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 899, - label = "Ct-H_Ct-Cb", - group = + index = 2715, + label = "C=SJ-S2s", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 Cb u0 {2,S} +1 *3 CS u1 p0 {2,S} +2 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 900, - label = "Ct-H_Ct-CO", - group = + index = 2716, + label = "C=SJ-Cd", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 CO u0 {2,S} +1 Cd u0 {2,S} {3,D} +2 *3 CS u1 p0 {1,S} +3 C u0 {1,D} """, kinetics = None, ) entry( - index = 901, - label = "Ct-H_Ct-Cd", - group = + index = 2717, + label = "C=SJ-C=S", + group = """ -1 *2 Ct u0 {2,T} {3,S} -2 *1 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 H u0 {2,S} -5 C u0 {3,D} +1 *3 CS u1 p0 {2,S} +2 CS u0 {1,S} """, kinetics = None, ) entry( - index = 902, - label = "Ct-H_Ct-Cd-C-Cb", - group = + index = 2718, + label = "CO_rad", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 Cd u0 {2,S} {5,D} -5 C u0 {4,D} {6,S} -6 Cb u0 {5,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 903, - label = "Ct-H_Ct-C=S", - group = + index = 2719, + label = "CO_pri_rad-H_or_Val7-1", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 CS u0 {2,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 904, - label = "Ct-Cs_Ct-De", - group = + index = 2720, + label = "CO_pri_rad", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 905, - label = "Ct-Cs_Ct-Ct", - group = + index = 2721, + label = "CO_pri_rad-F", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 Ct u0 {2,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 906, - label = "Ct-Cs_Ct-Cb", - group = + index = 2722, + label = "CO_pri_rad-Cl", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 Cb u0 {2,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 907, - label = "Ct-Cs_Ct-CO", - group = + index = 2723, + label = "CO_pri_rad-Br", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 CO u0 {2,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 908, - label = "Ct-Cs_Ct-Cd", - group = + index = 2724, + label = "CO_sec_rad", + group = """ -1 *2 Ct u0 {2,T} {3,S} -2 *1 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {2,S} -5 C u0 {3,D} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 909, - label = "Ct-Cs_Ct-C=S", - group = + index = 2725, + label = "CO_rad/NonDe", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 CS u0 {2,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 [Cs,S2s,N3s,N5sc,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 910, - label = "Ct-De_Ct-H", - group = + index = 2726, + label = "CO_rad/OneDe", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} 3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 H u0 {2,S} """, kinetics = None, ) entry( - index = 911, - label = "Ct-Cb_Ct-H", - group = + index = 2727, + label = "CsJ", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cb u0 {1,S} -4 H u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 R u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( - index = 912, - label = "Ct-CO_Ct-H", - group = + index = 2728, + label = "CsJ-/H_or_Val7/H_or_Val7/H_or_Val7/", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 CO u0 {1,S} -4 H u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 913, - label = "Ct-Cd_Ct-H", - group = + index = 2729, + label = "CsJ-HHH", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 H u0 {2,S} -5 C u0 {3,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 914, - label = "Ct-Ct_Ct-H", - group = + index = 2730, + label = "CsJ-Cs/H_or_Val7/H_or_Val7/", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Ct u0 {1,S} {5,T} -4 H u0 {2,S} -5 Ct u0 {3,T} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 915, - label = "Ct-C=S_Ct-H", - group = + index = 2731, + label = "CsJ-CsHH", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 CS u0 {1,S} -4 H u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 916, - label = "Ct-De_Ct-Cs", - group = + index = 2732, + label = "CsJ-CsHH-HF", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cs u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 917, - label = "Ct-Cb_Ct-Cs", - group = + index = 2733, + label = "CsJ-CsHH-HCl", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cb u0 {1,S} -4 Cs u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 918, - label = "Ct-CO_Ct-Cs", - group = + index = 2734, + label = "CsJ-CsHH-HBr", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 CO u0 {1,S} -4 Cs u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 919, - label = "Ct-Cd_Ct-Cs", - group = + index = 2735, + label = "CsJ-CsHH-FF", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} -4 Cs u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2736, + label = "CsJ-CsHH-FCl", + group = +""" +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 920, - label = "Ct-Ct_Ct-Cs", - group = + index = 2737, + label = "CsJ-CsHH-FBr", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Ct u0 {1,S} {5,T} -4 Cs u0 {2,S} -5 C u0 {3,T} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 921, - label = "Ct-CS_Ct-Cs", - group = + index = 2738, + label = "CsJ-CsHH-ClCl", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 CS u0 {1,S} -4 Cs u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 922, - label = "Ct-De_Ct-De", - group = + index = 2739, + label = "CsJ-CsHH-ClBr", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 923, - label = "Ct-Ct_Ct-Ct", - group = + index = 2740, + label = "CsJ-CsHH-BrBr", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Ct u0 {1,S} -4 Ct u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 924, - label = "Ct-Cd_Ct-Ct", - group = + index = 2741, + label = "CsJ-CsCs/H_or_Val7/", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Ct u0 {2,S} -5 C u0 {3,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 925, - label = "Ct-Ct_Ct-Cd", - group = + index = 2742, + label = "CsJ-CsCsH", + group = """ -1 *2 Ct u0 {2,T} {3,S} -2 *1 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Ct u0 {2,S} -5 C u0 {3,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 926, - label = "Ct-Cd_Ct-Cd", - group = + index = 2743, + label = "CsJ-CsCsH-F", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {2,S} {6,D} -5 C u0 {3,D} -6 C u0 {4,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 927, - label = "Ct-Cd_Ct-Cd_cyc6", - group = + index = 2744, + label = "CsJ-CsCsH-Cl", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {2,S} {6,D} -5 Cd u0 {3,D} {6,S} -6 Cd u0 {4,D} {5,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 928, - label = "Ct-De_Ct-Cb", - group = + index = 2745, + label = "CsJ-CsCsH-Br", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cb u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 929, - label = "Ct-Cd_Ct-Cb", - group = + index = 2746, + label = "CsJ-CsCsCs", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} -4 Cb u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 930, - label = "Ct-CdCdCb_Ct-Cb_cyc6", - group = + index = 2747, + label = "CsJ-Os/H_or_Val7/H_or_Val7/", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Cb u0 {2,S} {6,B} -5 Cd u0 {3,D} {6,S} -6 Cb u0 {4,B} {5,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 931, - label = "Ct-Cb_Ct-Cd", - group = + index = 2748, + label = "CsJ-OsHH", + group = """ -1 *1 Ct u0 {2,T} {4,S} -2 *2 Ct u0 {1,T} {3,S} -3 Cd u0 {2,S} -4 Cb u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 932, - label = "Ct-Cb_Ct-CdCdCb_cyc6", - group = + index = 2749, + label = "CsJ-OsHH-HF", + group = """ -1 *2 Ct u0 {2,T} {3,S} -2 *1 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Cb u0 {2,S} {6,B} -5 Cd u0 {3,D} {6,S} -6 Cb u0 {4,B} {5,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 933, - label = "Ct-Cb_Ct-CdCb_cyc5", - group = + index = 2750, + label = "CsJ-OsHH-HCl", + group = """ -1 *1 Ct u0 {2,T} {4,S} -2 *2 Ct u0 {1,T} {3,S} -3 Cd u0 {2,S} {5,S} -4 Cb u0 {1,S} {5,B} -5 Cb u0 {3,S} {4,B} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 934, - label = "Ct-O_Ct", - group = + index = 2751, + label = "CsJ-OsHH-HBr", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} -3 O u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 935, - label = "Ct-O_Ct-Cb", - group = + index = 2752, + label = "CsJ-OsHH-FF", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 O u0 {1,S} -4 Cb u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 936, - label = "Ct_Nt", - group = + index = 2753, + label = "CsJ-OsHH-FCl", + group = """ -1 *1 Ct u0 {2,T} -2 *2 [N3t,N5tc] u0 {1,T} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 937, - label = "Ct_N3t", - group = + index = 2754, + label = "CsJ-OsHH-FBr", + group = """ -1 *1 Ct u0 {2,T} -2 *2 N3t u0 {1,T} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 938, - label = "Ct-H_N3t", - group = + index = 2755, + label = "CsJ-OsHH-ClCl", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 N3t u0 {1,T} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 939, - label = "Ct-NonDe_N3t", - group = + index = 2756, + label = "CsJ-OsHH-ClBr", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 N3t u0 {1,T} -3 [Cs,N3s,N5sc,O2s,S2s] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 940, - label = "Ct-OneDe_N3t", - group = + index = 2757, + label = "CsJ-OsHH-BrBr", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 N3t u0 {1,T} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 941, - label = "Ct_N5t", - group = + index = 2758, + label = "CsJ-OsCs/H_or_Val7/", + group = """ -1 *1 Ct u0 {2,T} -2 *2 N5tc u0 {1,T} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 Cs u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 942, - label = "Od_R", - group = + index = 2759, + label = "CsJ-OsCsH", + group = """ -1 *1 O2d u0 {2,D} -2 *2 R!H u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 943, - label = "Od_CO", - group = + index = 2760, + label = "CsJ-OsCsH-F", + group = """ -1 *2 C u0 {2,D} {3,S} {4,S} -2 *1 O2d u0 {1,D} -3 R u0 {1,S} -4 R u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 944, - label = "Od_CO-HH", - group = + index = 2761, + label = "CsJ-OsCsH-Cl", + group = """ -1 *2 CO u0 {2,D} {3,S} {4,S} -2 *1 O2d u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 945, - label = "Od_CO-NdH", - group = + index = 2762, + label = "CsJ-OsCsH-Br", + group = """ -1 *2 CO u0 {2,D} {3,S} {4,S} -2 *1 O2d u0 {1,D} -3 [Cs,O2s,S2s] u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 946, - label = "Od_CO-CsH", - group = + index = 2763, + label = "CsJ-OsCsCs", + group = """ -1 *2 CO u0 {2,D} {3,S} {4,S} -2 *1 O2d u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} 3 Cs u0 {1,S} -4 H u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 947, - label = "Od_CO-NdNd", - group = + index = 2764, + label = "CsJ-OsOs/H_or_Val7/", + group = """ -1 *2 CO u0 {2,D} {3,S} {4,S} -2 *1 O2d u0 {1,D} -3 [Cs,O2s,S2s] u0 {1,S} -4 [Cs,O2s,S2s] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 948, - label = "Od_CO-CsCs", - group = + index = 2765, + label = "CsJ-OsOsH", + group = """ -1 *2 CO u0 {2,D} {3,S} {4,S} -2 *1 O2d u0 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 949, - label = "Od_CO-DeH", - group = + index = 2766, + label = "CsJ-OsOsH-F", + group = """ -1 *2 CO u0 {2,D} {3,S} {4,S} -2 *1 O2d u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 950, - label = "Od_CO-CdH", - group = + index = 2767, + label = "CsJ-OsOsH-Cl", + group = """ -1 *2 CO u0 {2,D} {3,S} {4,S} -2 *1 O2d u0 {1,D} -3 Cd u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 951, - label = "Od_CO-CtH", - group = + index = 2768, + label = "CsJ-OsOsH-Br", + group = """ -1 *2 CO u0 {2,D} {3,S} {4,S} -2 *1 O2d u0 {1,D} -3 Ct u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 952, - label = "Od_CO-DeNd", - group = + index = 2769, + label = "CsJ-OsOsCs", + group = """ -1 *2 CO u0 {2,D} {3,S} {4,S} -2 *1 O2d u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O2s,S2s] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 953, - label = "Od_CO-CdCs", - group = + index = 2770, + label = "CsJ-OsOsOs", + group = """ -1 *2 CO u0 {2,D} {3,S} {4,S} -2 *1 O2d u0 {1,D} -3 Cd u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 954, - label = "Od_CO-CtCs", - group = + index = 2771, + label = "CsJ-Ss/H_or_Val7/H_or_Val7/", + group = """ -1 *2 CO u0 {2,D} {3,S} {4,S} -2 *1 O2d u0 {1,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 955, - label = "Od_Cdd", - group = + index = 2772, + label = "CsJ-SsHH", + group = """ -1 *2 C u0 {2,D} {3,D} -2 *1 O2d u0 {1,D} -3 R!H u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 956, - label = "Od_Cdd-O2d", - group = + index = 2773, + label = "CsJ-SsHH-HF", + group = """ -1 *1 O2d u0 {2,D} -2 *2 C u0 {1,D} {3,D} -3 O u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 957, - label = "Od_Nd", - group = + index = 2774, + label = "CsJ-SsHH-HCl", + group = """ -1 *1 O2d u0 {2,D} -2 *2 N u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 958, - label = "Od_N3d", - group = + index = 2775, + label = "CsJ-SsHH-HBr", + group = """ -1 *1 O2d u0 {2,D} -2 *2 N3d u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 959, - label = "Od_N5dc", - group = + index = 2776, + label = "CsJ-SsHH-FF", + group = """ -1 *1 O2d u0 {2,D} -2 *2 N5dc u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 960, - label = "Nd_R", - group = "OR{N1dc_R, N3d_R}", + index = 2777, + label = "CsJ-SsHH-FCl", + group = +""" +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +""", kinetics = None, ) entry( - index = 961, - label = "N1dc_R", - group = + index = 2778, + label = "CsJ-SsHH-FBr", + group = """ -1 *1 N1dc u0 p2 {2,D} -2 *2 R!H u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 962, - label = "N3d_R", - group = + index = 2779, + label = "CsJ-SsHH-ClCl", + group = """ -1 *1 N3d u0 {2,D} -2 *2 R!H u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 963, - label = "N3d_Cd", - group = + index = 2780, + label = "CsJ-SsHH-ClBr", + group = """ -1 *1 N3d u0 {2,D} -2 *2 [Cd,Cdd] u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 964, - label = "N3d_Cds", - group = + index = 2781, + label = "CsJ-SsHH-BrBr", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 N3d u0 {1,D} -3 R u0 {1,S} -4 R u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 965, - label = "N3d-H_Cds", - group = + index = 2782, + label = "CsJ-SsCs/H_or_Val7/", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 N3d u0 {1,D} {5,S} -3 R u0 {1,S} -4 R u0 {1,S} -5 H u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 966, - label = "N3d-H_Cds-HH", - group = + index = 2783, + label = "CsJ-SsCsH", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 N3d u0 {1,D} {5,S} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} """, kinetics = None, ) entry( - index = 967, - label = "N3d-H_Cds-NonDeH", - group = + index = 2784, + label = "CsJ-SsCsH-F", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 N3d u0 {1,D} {5,S} -3 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 968, - label = "N3d-H_Cds-NonDe2", - group = + index = 2785, + label = "CsJ-SsCsH-Cl", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 N3d u0 {1,D} {5,S} -3 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} -4 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} -5 H u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 969, - label = "N3d-NonDe_Cds", - group = + index = 2786, + label = "CsJ-SsCsH-Br", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 N3d u0 {1,D} {5,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} -5 [Cs,N3s,N5sc,O2s,S2s] u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 970, - label = "N3d-OneDe_Cds", - group = + index = 2787, + label = "CsJ-SsCsCs", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 N3d u0 {1,D} {5,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 971, - label = "N3d_Cdd", - group = + index = 2788, + label = "CsJ-SsSs/H_or_Val7/", + group = """ -1 *1 N3d u0 {2,D} -2 *2 Cdd u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 972, - label = "N3d_Od", - group = + index = 2789, + label = "CsJ-SsSsH", + group = """ -1 *1 N3d u0 {2,D} -2 *2 O2d u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 973, - label = "N3d-H_Od", - group = + index = 2790, + label = "CsJ-SsSsH-F", + group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 974, - label = "N3d-NonDe_Od", - group = + index = 2791, + label = "CsJ-SsSsH-Cl", + group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 O2d u0 {1,D} -3 [Cs,N3s,O2s,S2s] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 975, - label = "N3d-OneDe_Od", - group = + index = 2792, + label = "CsJ-SsSsH-Br", + group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 O2d u0 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 976, - label = "N3d_Nd", - group = + index = 2793, + label = "CsJ-SsSsCs", + group = """ -1 *1 N3d u0 {2,D} -2 *2 N u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 977, - label = "N3d_N3d", - group = + index = 2794, + label = "CsJ-SsSsSs", + group = """ -1 *1 N3d u0 {2,D} -2 *2 N3d u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 978, - label = "N3d-H_N3d", - group = + index = 2795, + label = "CsJ-Ns/H_or_Val7/H_or_Val7/", + group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 979, - label = "N3d-H_N3d-H", - group = + index = 2796, + label = "CsJ-NsHH", + group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} {4,S} -3 H u0 {1,S} -4 H u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 980, - label = "N3d-H_N3d-NonDe", - group = + index = 2797, + label = "CsJ-NsHH-HF", + group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} {4,S} -3 H u0 {1,S} -4 [Cs,N3s,O2s,S2s] u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 981, - label = "N3d-H_N3d-OneDe", - group = + index = 2798, + label = "CsJ-NsHH-HCl", + group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} {4,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 982, - label = "N3d-NonDe_N3d", - group = + index = 2799, + label = "CsJ-NsHH-HBr", + group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} -3 [Cs,N3s,O2s,S2s] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 983, - label = "N3d-OneDe_N3d", - group = + index = 2800, + label = "CsJ-NsHH-FF", + group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 984, - label = "N3d_N5dc", - group = + index = 2801, + label = "CsJ-NsHH-FCl", + group = """ -1 *1 N3d u0 {2,D} -2 *2 [N5dc,N5tc] u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 985, - label = "Nt_R", - group = "OR{N3t_R, N5t_R}", + index = 2802, + label = "CsJ-NsHH-FBr", + group = +""" +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 [N3s,N5sc] u0 {1,S} +""", kinetics = None, ) entry( - index = 986, - label = "N3t_R", - group = + index = 2803, + label = "CsJ-NsHH-ClCl", + group = """ -1 *1 N3t u0 {2,T} -2 *2 R!H u0 {1,T} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 987, - label = "N3t_Ct", - group = + index = 2804, + label = "CsJ-NsHH-ClBr", + group = """ -1 *1 N3t u0 {2,T} -2 *2 Ct u0 {1,T} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 988, - label = "N3t_Ct-H", - group = + index = 2805, + label = "CsJ-NsHH-BrBr", + group = """ -1 *2 Ct u0 {2,T} {3,S} -2 *1 N3t u0 {1,T} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 989, - label = "N3t_Ct-NonDe", - group = + index = 2806, + label = "CsJ-NsCs/H_or_Val7/", + group = """ -1 *2 Ct u0 {2,T} {3,S} -2 *1 N3t u0 {1,T} -3 [Cs,N3s,N5sc,O2s,S2s] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [H,Val7] u0 {1,S} +3 [N3s,N5sc] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2807, + label = "CsJ-NsCsH", + group = +""" +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [N3s,N5sc] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 990, - label = "N3t_Ct-OneDe", - group = + index = 2808, + label = "CsJ-NsCsH-F", + group = """ -1 *2 Ct u0 {2,T} {3,S} -2 *1 N3t u0 {1,T} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [N3s,N5sc] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 991, - label = "N3t_N3t", - group = + index = 2809, + label = "CsJ-NsCsH-Cl", + group = """ -1 *1 N3t u0 {2,T} -2 *2 N3t u0 {1,T} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [N3s,N5sc] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 992, - label = "N5t_R", - group = + index = 2810, + label = "CsJ-NsCsH-Br", + group = """ -1 *1 N5tc u0 {2,T} -2 *2 R!H u0 {1,T} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [N3s,N5sc] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 993, - label = "Sd_R", - group = + index = 2811, + label = "CsJ-OneDe", + group = """ -1 *1 S u0 {2,D} -2 *2 R!H u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [H,Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +4 [H,Cs,O2s,S2s,N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 994, - label = "Sd_Cdd", - group = + index = 2812, + label = "CsJ-OneDeCsCs", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 Cdd u0 {1,D} {3,D} -3 R!H u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 995, - label = "Sd_Cdd-S2d", - group = + index = 2813, + label = "CsJ-CtCsCs", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 Cdd u0 {1,D} {3,D} -3 S2d u0 p2 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 996, - label = "Sd_Cd", - group = + index = 2814, + label = "CsJ-CbCsCs", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 R u0 {1,S} -4 R u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 997, - label = "Sd_Cds-HH", - group = + index = 2815, + label = "CsJ-COCsCs", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 998, - label = "Sd_Cds-CsH", - group = + index = 2816, + label = "CsJ-CdCsCs", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 999, - label = "Sd_Cds-OsH", - group = + index = 2817, + label = "CsJ-C=SCsCs", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 O2s u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1000, - label = "Sd_Cds-OsCs", - group = + index = 2818, + label = "CsJ-OneDeOsCs", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 O2s u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 O2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1001, - label = "Sd_Cds-CsCs", - group = + index = 2819, + label = "CsJ-OneDeSsCs", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1002, - label = "Sd_Cds-OneDeH", - group = + index = 2820, + label = "CsJ-OneDeOsOs", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 1003, - label = "Sd_Cds-CtH", - group = + index = 2821, + label = "CsJ-OneDeOsSs", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 O2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 1004, - label = "Sd_Cds-CbH", - group = + index = 2822, + label = "CsJ-OneDeSsSs", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 1005, - label = "Sd_Cds-COH", - group = + index = 2823, + label = "CsJ-OneDeNsCs", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Cs u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 1006, - label = "Sd_Cds-CdH", - group = + index = 2824, + label = "CsJ-OneDeHH", + group = """ -1 *2 CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 *1 S2d u0 p2 {1,D} -4 H u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1007, - label = "Sd_Cds-C=SH", - group = + index = 2825, + label = "CsJ-CtHH", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1008, - label = "Sd_Cds-OneDeCs", - group = + index = 2826, + label = "CsJ-CbHH", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1009, - label = "Sd_Cds-CtCs", - group = + index = 2827, + label = "CsJ-COHH", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1010, - label = "Sd_Cds-CbCs", - group = + index = 2828, + label = "CsJ-CdHH", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1011, - label = "Sd_Cds-COCs", - group = + index = 2829, + label = "CsJ-(CdC)HH", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 CO u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} +6 C u0 {2,S} """, kinetics = None, ) entry( - index = 1012, - label = "Sd_Cds-CdCs", - group = + index = 2830, + label = "CsJ-C=SHH", + group = """ -1 *2 CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 *1 S2d u0 p2 {1,D} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1013, - label = "Sd_Cds-C=SCs", - group = + index = 2831, + label = "CsJ-OneDeCsH", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1014, - label = "Sd_Cds-TwoDe", - group = + index = 2832, + label = "CsJ-CtCsH", + group = """ -1 *2 CS u0 {2,D} {3,S} {4,S} -2 *1 S2d u0 p2 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1015, - label = "Sd_Cds-CtCt", - group = + index = 2833, + label = "CsJ-CbCsH", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 Ct u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1016, - label = "Sd_Cds-CtCb", - group = + index = 2834, + label = "CsJ-COCsH", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 Cb u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1017, - label = "Sd_Cds-CtCO", - group = + index = 2835, + label = "CsJ-CdCsH", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 CO u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1018, - label = "Sd_Cds-CbCb", - group = + index = 2836, + label = "CsJ-C=SCsH", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cb u0 {2,S} -4 Cb u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1019, - label = "Sd_Cds-CbCO", - group = + index = 2837, + label = "CsJ-OneDeOsH", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cb u0 {2,S} -4 CO u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 O2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1020, - label = "Sd_Cds-COCO", - group = + index = 2838, + label = "CsJ-OneDeSsH", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CO u0 {2,S} -4 CO u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1021, - label = "Sd_Cds-CdCt", - group = + index = 2839, + label = "CsJ-OneDeNsH", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 Ct u0 {2,S} -5 C u0 {3,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 1022, - label = "Sd_Cds-CdCb", - group = + index = 2840, + label = "CsJ-TwoDe", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 Cb u0 {2,S} -5 C u0 {3,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 1023, - label = "Sd_Cds-CdCO", - group = + index = 2841, + label = "CsJ-TwoDeCs", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 CO u0 {2,S} -5 C u0 {3,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1024, - label = "Sd_Cds-CtC=S", - group = + index = 2842, + label = "CsJ-CtCtCs", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 CS u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1025, - label = "Sd_Cds-CbC=S", - group = + index = 2843, + label = "CsJ-CtCbCs", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cb u0 {2,S} -4 CS u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1026, - label = "Sd_Cds-COC=S", - group = + index = 2844, + label = "CsJ-CtCOCs", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CO u0 {2,S} -4 CS u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1027, - label = "Sd_Cds-CdCd", - group = + index = 2845, + label = "CsJ-CbCbCs", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 Cd u0 {2,S} {6,D} -5 C u0 {3,D} -6 C u0 {4,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1028, - label = "Sd_Cds-CdC=S", - group = + index = 2846, + label = "CsJ-CbCOCs", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 CS u0 {2,S} -5 C u0 {3,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1029, - label = "Sd_Cds-C=SC=S", - group = + index = 2847, + label = "CsJ-COCOCs", + group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CS u0 {2,S} -4 CS u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1030, - label = "HJ", - group = + index = 2848, + label = "CsJ-CdCtCs", + group = """ -1 *3 H u1 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1031, - label = "Y_1centerquadrad", - group = "OR{C_quintet, C_triplet}", - kinetics = None, -) - -entry( - index = 1032, - label = "C_quintet", - group = + index = 2849, + label = "CsJ-CdCbCs", + group = """ -1 *3 C u4 p0 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1033, - label = "C_triplet", - group = + index = 2850, + label = "CsJ-CdCOCs", + group = """ -1 *3 C u2 p1 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CO u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1034, - label = "Y_1centertrirad", - group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", + index = 2851, + label = "CsJ-CtC=SCs", + group = +""" +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} +""", kinetics = None, ) entry( - index = 1035, - label = "N_atom_quartet", - group = + index = 2852, + label = "CsJ-CbC=SCs", + group = """ -1 *3 N u3 p1 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1036, - label = "N_atom_doublet", - group = + index = 2853, + label = "CsJ-COC=SCs", + group = """ -1 *3 N u1 p2 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1037, - label = "CH_quartet", - group = + index = 2854, + label = "CsJ-CdCdCs", + group = """ -1 *3 Cs u3 p0 {2,S} -2 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 1038, - label = "CH_doublet", - group = + index = 2855, + label = "CsJ-CdC=SCs", + group = """ -1 *3 C u1 p1 {2,S} -2 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1039, - label = "Y_1centerbirad", - group = + index = 2856, + label = "CsJ-C=SC=SCs", + group = """ -1 *3 R!H u2 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1040, - label = "O_atom_triplet", - group = + index = 2857, + label = "CsJ-TwoDeOs", + group = """ -1 *3 O u2 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 1041, - label = "SJJ", - group = + index = 2858, + label = "CsJ-TwoDeSs", + group = """ -1 *3 S u2 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 1042, - label = "CH2_triplet", - group = + index = 2859, + label = "CsJ-TwoDeH", + group = """ -1 *3 C u2 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1043, - label = "CO_birad", - group = + index = 2860, + label = "CsJ-CtCtH", + group = """ -1 *3 C u2 {2,D} -2 O2d u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Ct u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1044, - label = "NH_triplet", - group = + index = 2861, + label = "CsJ-CtCbH", + group = """ -1 *3 N3s u2 {2,S} -2 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cb u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1045, - label = "CJ", - group = + index = 2862, + label = "CsJ-CtCOH", + group = """ -1 *3 C u1 p0 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1046, - label = "CbJ", - group = + index = 2863, + label = "CsJ-CbCbH", + group = """ -1 *3 Cb u1 p0 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cb u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1047, - label = "CtJ", - group = + index = 2864, + label = "CsJ-CbCOH", + group = """ -1 *3 Ct u1 p0 {2,T} -2 R!H u0 {1,T} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1048, - label = "CtJ_Ct", - group = + index = 2865, + label = "CsJ-COCOH", + group = """ -1 *3 Ct u1 p0 {2,T} -2 Ct u0 {1,T} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1049, - label = "CtJ_N3t", - group = + index = 2866, + label = "CsJ-CdCtH", + group = """ -1 *3 Ct u1 p0 {2,T} -2 N3t u0 {1,T} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1050, - label = "C2b", - group = + index = 2867, + label = "CsJ-CdCbH", + group = """ -1 *3 C u1 p0 {2,T} -2 C u1 {1,T} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1051, - label = "C=SJ", - group = + index = 2868, + label = "CsJ-CdCOH", + group = """ -1 *3 CS u1 p0 {2,S} -2 R u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CO u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1052, - label = "C=SJ-H", - group = + index = 2869, + label = "CsJ-CtC=SH", + group = """ -1 *3 CS u1 p0 {2,S} -2 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1053, - label = "C=SJ-Cs", - group = + index = 2870, + label = "CsJ-CbC=SH", + group = """ -1 *3 CS u1 p0 {2,S} -2 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1054, - label = "C=SJ-Ct", - group = + index = 2871, + label = "CsJ-COC=SH", + group = """ -1 *3 CS u1 p0 {2,S} -2 Ct u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1055, - label = "C=SJ-Cb", - group = + index = 2872, + label = "CsJ-CdCdH", + group = """ -1 *3 CS u1 p0 {2,S} -2 Cb u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 1056, - label = "C=SJ-CO", - group = + index = 2873, + label = "CsJ-CdC=SH", + group = """ -1 *3 CS u1 p0 {2,S} -2 CO u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1057, - label = "C=SJ-O2s", - group = + index = 2874, + label = "CsJ-C=SC=SH", + group = """ -1 *3 CS u1 p0 {2,S} -2 O2s u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1058, - label = "C=SJ-S2s", - group = + index = 2875, + label = "CsJ-ThreeDe", + group = """ -1 *3 CS u1 p0 {2,S} -2 S2s u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 1059, - label = "C=SJ-Cd", - group = + index = 2876, + label = "CsJ-OneDeHH-HF", + group = """ -1 *3 CS u1 p0 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1060, - label = "C=SJ-C=S", - group = + index = 2877, + label = "CsJ-CtHH-HF", + group = """ -1 *3 CS u1 p0 {2,S} -2 CS u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1061, - label = "CO_rad", - group = + index = 2878, + label = "CsJ-CbHH-HF", + group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 O u0 {1,D} -3 R u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1062, - label = "CO_pri_rad", - group = + index = 2879, + label = "CsJ-COHH-HF", + group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 O u0 {1,D} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1063, - label = "CO_sec_rad", - group = + index = 2880, + label = "CsJ-CdHH-HF", + group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 O u0 {1,D} -3 R!H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1064, - label = "CO_rad/NonDe", - group = + index = 2881, + label = "CsJ-(CdC)HH-HF", + group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 O u0 {1,D} -3 [Cs,S2s,N3s,N5sc,O2s] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} {6,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} +6 C u0 {2,S} """, kinetics = None, ) entry( - index = 1065, - label = "CO_rad/OneDe", - group = + index = 2882, + label = "CsJ-C=SHH-HF", + group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1066, - label = "CsJ", - group = + index = 2883, + label = "CsJ-OneDeHH-HCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1067, - label = "CsJ-HHH", - group = + index = 2884, + label = "CsJ-CtHH-HCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1068, - label = "CsJ-CsHH", - group = + index = 2885, + label = "CsJ-CbHH-HCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1069, - label = "CsJ-CsCsH", - group = + index = 2886, + label = "CsJ-COHH-HCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1070, - label = "CsJ-CsCsCs", - group = + index = 2887, + label = "CsJ-CdHH-HCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1071, - label = "CsJ-OsHH", - group = + index = 2888, + label = "CsJ-(CdC)HH-HCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} {6,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} +6 C u0 {2,S} """, kinetics = None, ) entry( - index = 1072, - label = "CsJ-OsCsH", - group = + index = 2889, + label = "CsJ-C=SHH-HCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1073, - label = "CsJ-OsCsCs", - group = + index = 2890, + label = "CsJ-OneDeHH-HBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1074, - label = "CsJ-OsOsH", - group = + index = 2891, + label = "CsJ-CtHH-HBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1075, - label = "CsJ-OsOsCs", - group = -""" -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} -4 Cs u0 {1,S} + index = 2892, + label = "CsJ-CbHH-HBr", + group = +""" +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1076, - label = "CsJ-OsOsOs", - group = + index = 2893, + label = "CsJ-COHH-HBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1077, - label = "CsJ-SsHH", - group = + index = 2894, + label = "CsJ-CdHH-HBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1078, - label = "CsJ-SsCsH", - group = + index = 2895, + label = "CsJ-(CdC)HH-HBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} {6,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} +6 C u0 {2,S} """, kinetics = None, ) entry( - index = 1079, - label = "CsJ-SsCsCs", - group = + index = 2896, + label = "CsJ-C=SHH-HBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1080, - label = "CsJ-SsSsH", - group = + index = 2897, + label = "CsJ-OneDeHH-FF", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1081, - label = "CsJ-SsSsCs", - group = + index = 2898, + label = "CsJ-CtHH-FF", + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} -4 Cs u0 {1,S} +2 Ct u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1082, - label = "CsJ-SsSsSs", - group = + index = 2899, + label = "CsJ-CbHH-FF", + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +2 Cb u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1083, - label = "CsJ-NsHH", - group = + index = 2900, + label = "CsJ-COHH-FF", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1084, - label = "CsJ-NsCsH", - group = + index = 2901, + label = "CsJ-CdHH-FF", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [N3s,N5sc] u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1085, - label = "CsJ-OneDe", - group = + index = 2902, + label = "CsJ-(CdC)HH-FF", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [H,Cs,O2s,S2s,N3s,N5sc] u0 {1,S} -4 [H,Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} {6,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} +6 C u0 {2,S} """, kinetics = None, ) entry( - index = 1086, - label = "CsJ-OneDeHH", - group = + index = 2903, + label = "CsJ-C=SHH-FF", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1087, - label = "CsJ-CtHH", - group = + index = 2904, + label = "CsJ-OneDeHH-FCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1088, - label = "CsJ-CbHH", - group = + index = 2905, + label = "CsJ-CtHH-FCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1089, - label = "CsJ-COHH", - group = + index = 2906, + label = "CsJ-CbHH-FCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1090, - label = "CsJ-CdHH", - group = + index = 2907, + label = "CsJ-COHH-FCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1091, - label = "CsJ-(CdC)HH", - group = + index = 2908, + label = "CsJ-CdHH-FCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} -6 C u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1092, - label = "CsJ-C=SHH", - group = + index = 2909, + label = "CsJ-(CdC)HH-FCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} {6,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} +6 C u0 {2,S} """, kinetics = None, ) entry( - index = 1093, - label = "CsJ-OneDeCsH", - group = + index = 2910, + label = "CsJ-C=SHH-FCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1094, - label = "CsJ-CtCsH", - group = + index = 2911, + label = "CsJ-OneDeHH-FBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1095, - label = "CsJ-CbCsH", - group = + index = 2912, + label = "CsJ-CtHH-FBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1096, - label = "CsJ-COCsH", - group = + index = 2913, + label = "CsJ-CbHH-FBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1097, - label = "CsJ-CdCsH", - group = + index = 2914, + label = "CsJ-COHH-FBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1098, - label = "CsJ-C=SCsH", - group = + index = 2915, + label = "CsJ-CdHH-FBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1099, - label = "CsJ-OneDeOsH", - group = + index = 2916, + label = "CsJ-(CdC)HH-FBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 O2s u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} {6,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} +6 C u0 {2,S} """, kinetics = None, ) entry( - index = 1100, - label = "CsJ-OneDeSsH", - group = + index = 2917, + label = "CsJ-C=SHH-FBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 S2s u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1101, - label = "CsJ-OneDeCsCs", - group = + index = 2918, + label = "CsJ-OneDeHH-ClCl", + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1102, - label = "CsJ-CtCsCs", - group = + index = 2919, + label = "CsJ-CtHH-ClCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1103, - label = "CsJ-CbCsCs", - group = + index = 2920, + label = "CsJ-CbHH-ClCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1104, - label = "CsJ-COCsCs", - group = + index = 2921, + label = "CsJ-COHH-ClCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1105, - label = "CsJ-CdCsCs", - group = + index = 2922, + label = "CsJ-CdHH-ClCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1106, - label = "CsJ-C=SCsCs", - group = + index = 2923, + label = "CsJ-(CdC)HH-ClCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} +6 C u0 {2,S} """, kinetics = None, ) entry( - index = 1107, - label = "CsJ-OneDeOsCs", - group = + index = 2924, + label = "CsJ-C=SHH-ClCl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 O2s u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1108, - label = "CsJ-OneDeSsCs", - group = + index = 2925, + label = "CsJ-OneDeHH-ClBr", + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 S2s u0 {1,S} -4 Cs u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1109, - label = "CsJ-OneDeOsOs", - group = + index = 2926, + label = "CsJ-CtHH-ClBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1110, - label = "CsJ-OneDeOsSs", - group = + index = 2927, + label = "CsJ-CbHH-ClBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 O2s u0 {1,S} -4 S2s u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1111, - label = "CsJ-OneDeSsSs", - group = + index = 2928, + label = "CsJ-COHH-ClBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1112, - label = "CsJ-OneDeNsH", - group = + index = 2929, + label = "CsJ-CdHH-ClBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1113, - label = "CsJ-OneDeNsCs", - group = + index = 2930, + label = "CsJ-(CdC)HH-ClBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 Cs u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} {6,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} +6 C u0 {2,S} """, kinetics = None, ) entry( - index = 1114, - label = "CsJ-TwoDe", - group = + index = 2931, + label = "CsJ-C=SHH-ClBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1115, - label = "CsJ-TwoDeH", - group = + index = 2932, + label = "CsJ-OneDeHH-BrBr", + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 H u0 {1,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1116, - label = "CsJ-CtCtH", - group = + index = 2933, + label = "CsJ-CtHH-BrBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Ct u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1117, - label = "CsJ-CtCbH", - group = + index = 2934, + label = "CsJ-CbHH-BrBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cb u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1118, - label = "CsJ-CtCOH", - group = + index = 2935, + label = "CsJ-COHH-BrBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1119, - label = "CsJ-CbCbH", - group = + index = 2936, + label = "CsJ-CdHH-BrBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cb u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1120, - label = "CsJ-CbCOH", - group = + index = 2937, + label = "CsJ-(CdC)HH-BrBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} {6,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} +6 C u0 {2,S} """, kinetics = None, ) entry( - index = 1121, - label = "CsJ-COCOH", - group = + index = 2938, + label = "CsJ-C=SHH-BrBr", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1122, - label = "CsJ-CdCtH", - group = + index = 2939, + label = "CsJ-OneDeCsH-F", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1123, - label = "CsJ-CdCbH", - group = + index = 2940, + label = "CsJ-CtCsH-F", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1124, - label = "CsJ-CdCOH", - group = + index = 2941, + label = "CsJ-CbCsH-F", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CO u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1125, - label = "CsJ-CtC=SH", - group = + index = 2942, + label = "CsJ-COCsH-F", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1126, - label = "CsJ-CbC=SH", - group = + index = 2943, + label = "CsJ-CdCsH-F", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} +4 F1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1127, - label = "CsJ-COC=SH", - group = + index = 2944, + label = "CsJ-C=SCsH-F", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 Cs u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1128, - label = "CsJ-CdCdH", - group = + index = 2945, + label = "CsJ-OneDeCsH-Cl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1129, - label = "CsJ-CdC=SH", - group = + index = 2946, + label = "CsJ-CtCsH-Cl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CS u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1130, - label = "CsJ-C=SC=SH", - group = + index = 2947, + label = "CsJ-CbCsH-Cl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1131, - label = "CsJ-TwoDeCs", - group = + index = 2948, + label = "CsJ-COCsH-Cl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1132, - label = "CsJ-CtCtCs", - group = + index = 2949, + label = "CsJ-CdCsH-Cl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1133, - label = "CsJ-CtCbCs", - group = + index = 2950, + label = "CsJ-C=SCsH-Cl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 Cs u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1134, - label = "CsJ-CtCOCs", - group = + index = 2951, + label = "CsJ-OneDeCsH-Br", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1135, - label = "CsJ-CbCbCs", - group = + index = 2952, + label = "CsJ-CtCsH-Br", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1136, - label = "CsJ-CbCOCs", - group = + index = 2953, + label = "CsJ-CbCsH-Br", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1137, - label = "CsJ-COCOCs", - group = + index = 2954, + label = "CsJ-COCsH-Br", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1138, - label = "CsJ-CdCtCs", - group = + index = 2955, + label = "CsJ-CdCsH-Br", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1139, - label = "CsJ-CdCbCs", - group = + index = 2956, + label = "CsJ-C=SCsH-Br", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 Cs u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1140, - label = "CsJ-CdCOCs", - group = + index = 2957, + label = "CsJ-TwoDeH-F", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CO u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1141, - label = "CsJ-CtC=SCs", - group = + index = 2958, + label = "CsJ-TwoDeH-Cl", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1142, - label = "CsJ-CbC=SCs", - group = + index = 2959, + label = "CsJ-TwoDeH-Br", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1143, - label = "CsJ-COC=SCs", - group = + index = 2960, + label = "CdsJ=Cdd", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,D} +3 R u0 {1,S} +4 R!H!Val7 u0 {2,D} """, kinetics = None, ) entry( - index = 1144, - label = "CsJ-CdCdCs", - group = + index = 2961, + label = "CdsJ", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 1145, - label = "CsJ-CdC=SCs", - group = + index = 2962, + label = "CdsJ-/H_or_Val7/", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CS u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 [H,Val7] u0 {2,S} """, kinetics = None, ) entry( - index = 1146, - label = "CsJ-C=SC=SCs", - group = + index = 2963, + label = "CdsJ-H", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 1147, - label = "CsJ-TwoDeOs", - group = -""" -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 O2s u0 {1,S} + index = 2964, + label = "CdsJ-(CdCb)H", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 Cd u1 p0 {1,D} {5,S} +3 Cb u0 {1,S} +4 R u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 1148, - label = "CsJ-TwoDeSs", - group = + index = 2965, + label = "CdsJ-H-F", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 S2s u0 {1,S} +1 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 F1s u0 {2,S} """, kinetics = None, ) entry( - index = 1149, - label = "CsJ-ThreeDe", - group = + index = 2966, + label = "CdsJ-(CdCb)H-F", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 Cd u1 p0 {1,D} {5,S} +3 Cb u0 {1,S} +4 R u0 {1,S} +5 F1s u0 {2,S} """, kinetics = None, ) entry( - index = 1150, - label = "CdsJ=Cdd", - group = + index = 2967, + label = "CdsJ-H-Cl", + group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,D} -3 R u0 {1,S} -4 R!H u0 {2,D} +1 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 Cl1s u0 {2,S} """, kinetics = None, ) entry( - index = 1151, - label = "CdsJ", - group = + index = 2968, + label = "CdsJ-(CdCb)H-Cl", + group = """ -1 C u0 {2,D} {3,S} {4,S} -2 *3 C u1 p0 {1,D} {5,S} -3 R u0 {1,S} -4 R u0 {1,S} -5 R u0 {2,S} +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 Cd u1 p0 {1,D} {5,S} +3 Cb u0 {1,S} +4 R u0 {1,S} +5 Cl1s u0 {2,S} """, kinetics = None, ) entry( - index = 1152, - label = "CdsJ-H", - group = + index = 2969, + label = "CdsJ-H-Br", + group = """ -1 C u0 {2,D} {3,S} {4,S} -2 *3 C u1 p0 {1,D} {5,S} -3 R u0 {1,S} -4 R u0 {1,S} -5 H u0 {2,S} +1 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 Br1s u0 {2,S} """, kinetics = None, ) entry( - index = 1153, - label = "CdsJ-(CdCb)H", - group = + index = 2970, + label = "CdsJ-(CdCb)H-Br", + group = """ -1 *3 Cd u1 p0 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 Cb u0 {2,S} -5 R u0 {2,S} +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 Cd u1 p0 {1,D} {5,S} +3 Cb u0 {1,S} +4 R u0 {1,S} +5 Br1s u0 {2,S} """, kinetics = None, ) entry( - index = 1154, + index = 2971, label = "CdsJ-Cs", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -16912,9 +44033,9 @@ ) entry( - index = 1155, + index = 2972, label = "CdsJ-Ct", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -16926,9 +44047,9 @@ ) entry( - index = 1156, + index = 2973, label = "CdsJ-Cb", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -16940,9 +44061,9 @@ ) entry( - index = 1157, + index = 2974, label = "CdsJ-CO", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -16954,37 +44075,37 @@ ) entry( - index = 1158, + index = 2975, label = "CdsJ-O2s", - group = + group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 O2s u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 1159, + index = 2976, label = "CdsJ-S2s", - group = + group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 S2s u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 1160, + index = 2977, label = "CdsJ-Cd", - group = + group = """ 1 C u0 {2,D} {4,S} {5,S} 2 *3 C u1 p0 {1,D} {3,S} @@ -16997,9 +44118,9 @@ ) entry( - index = 1161, + index = 2978, label = "CdsJ-C=S", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -17011,16 +44132,27 @@ ) entry( - index = 1162, + index = 2979, label = "OJ", - group = "OR{OJ_pri, OJ_sec, O2b}", + group = "OR{OJ_pri-H_or_Val7-1, OJ_sec, O2b}", kinetics = None, ) entry( - index = 1163, + index = 2980, + label = "OJ_pri-H_or_Val7-1", + group = +""" +1 *3 O u1 {2,S} +2 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2981, label = "OJ_pri", - group = + group = """ 1 *3 O u1 {2,S} 2 H u0 {1,S} @@ -17029,20 +44161,53 @@ ) entry( - index = 1164, + index = 2982, + label = "OJ_pri-F", + group = +""" +1 *3 O u1 {2,S} +2 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2983, + label = "OJ_pri-Cl", + group = +""" +1 *3 O u1 {2,S} +2 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2984, + label = "OJ_pri-Br", + group = +""" +1 *3 O u1 {2,S} +2 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2985, label = "OJ_sec", - group = + group = """ 1 *3 O u1 {2,S} -2 R!H u0 {1,S} +2 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 1165, + index = 2986, label = "OJ-NonDe", - group = + group = """ 1 *3 O u1 {2,S} 2 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} @@ -17051,9 +44216,9 @@ ) entry( - index = 1166, + index = 2987, label = "O_rad/NonDe", - group = + group = """ 1 *3 O u1 {2,S} 2 [Cs,O2s,S2s] u0 {1,S} @@ -17062,9 +44227,9 @@ ) entry( - index = 1167, + index = 2988, label = "OJ-Cs", - group = + group = """ 1 *3 O u1 {2,S} 2 Cs u0 {1,S} @@ -17073,9 +44238,9 @@ ) entry( - index = 1168, + index = 2989, label = "OJ-O2s", - group = + group = """ 1 *3 O u1 {2,S} 2 O2s u0 {1,S} @@ -17084,9 +44249,9 @@ ) entry( - index = 1169, + index = 2990, label = "OJ-Ns", - group = + group = """ 1 *3 O u1 {2,S} 2 [N3s,N5sc] u0 {1,S} @@ -17095,9 +44260,9 @@ ) entry( - index = 1170, + index = 2991, label = "OJ-OneDe", - group = + group = """ 1 *3 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -17106,9 +44271,9 @@ ) entry( - index = 1171, + index = 2992, label = "O_rad/OneDe", - group = + group = """ 1 *3 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -17117,501 +44282,705 @@ ) entry( - index = 1172, - label = "OJ-OneDeN", - group = + index = 2993, + label = "OJ-OneDeN", + group = +""" +1 *3 O u1 {2,S} +2 [N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2994, + label = "OJ-NO", + group = +""" +1 [N3d,N5dc] u0 {2,S} {3,D} +2 *3 O u1 {1,S} +3 O2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 2995, + label = "O2b", + group = +""" +1 *3 O u1 {2,S} +2 O u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 2996, + label = "SJ", + group = +""" +1 *3 S u1 +""", + kinetics = None, +) + +entry( + index = 2997, + label = "SsJ", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2998, + label = "SsJ-/H_or_Val7/", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2999, + label = "SsJ-H", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3000, + label = "SsJ-H-F", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3001, + label = "SsJ-H-Cl", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3002, + label = "SsJ-H-Br", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3003, + label = "SsJ-Cs", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3004, + label = "SsJ-S2s", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 S2s u0 p2 {1,S} +""", + kinetics = None, +) + +entry( + index = 3005, + label = "SsJ-OneDe", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3006, + label = "SsJ-Ct", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3007, + label = "SsJ-Cb", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3008, + label = "SsJ-CO", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3009, + label = "SsJ-Cd", + group = +""" +1 Cd u0 {2,S} {3,D} +2 *3 S2s u1 p2 {1,S} +3 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 3010, + label = "SsJ-C=S", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3011, + label = "NJ", + group = +""" +1 *3 N u1 +""", + kinetics = None, +) + +entry( + index = 3012, + label = "N3J", + group = """ -1 *3 O u1 {2,S} -2 [N3d,N5dc] u0 {1,S} +1 *3 [N3s,N3d] u1 """, kinetics = None, ) entry( - index = 1173, - label = "OJ-NO", - group = + index = 3013, + label = "N3sJ", + group = """ -1 *3 O u1 {2,S} -2 [N3d,N5dc] u0 {1,S} {3,D} -3 O2d u0 {2,D} +1 *3 N3s u1 """, kinetics = None, ) entry( - index = 1174, - label = "O2b", - group = + index = 3014, + label = "N/H_or_Val7/2J", + group = """ -1 *3 O u1 {2,S} -2 O u1 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 1175, - label = "SJ", - group = + index = 3015, + label = "NH2J", + group = """ -1 *3 S u1 +1 *3 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 1176, - label = "SsJ", - group = + index = 3016, + label = "NH2J-HF", + group = """ -1 *3 S2s u1 p2 {2,S} -2 R u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1177, - label = "SsJ-H", - group = + index = 3017, + label = "NH2J-HCl", + group = """ -1 *3 S2s u1 p2 {2,S} -2 H u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1178, - label = "SsJ-Cs", - group = + index = 3018, + label = "NH2J-HBr", + group = """ -1 *3 S2s u1 p2 {2,S} -2 Cs u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1179, - label = "SsJ-S2s", - group = + index = 3019, + label = "NH2J-FF", + group = """ -1 *3 S2s u1 p2 {2,S} -2 S2s u0 p2 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1180, - label = "SsJ-OneDe", - group = + index = 3020, + label = "NH2J-FCl", + group = """ -1 *3 S2s u1 p2 {2,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1181, - label = "SsJ-Ct", - group = + index = 3021, + label = "NH2J-FBr", + group = """ -1 *3 S2s u1 p2 {2,S} -2 Ct u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1182, - label = "SsJ-Cb", - group = + index = 3022, + label = "NH2J-ClCl", + group = """ -1 *3 S2s u1 p2 {2,S} -2 Cb u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1183, - label = "SsJ-CO", - group = + index = 3023, + label = "NH2J-ClBr", + group = """ -1 *3 S2s u1 p2 {2,S} -2 CO u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1184, - label = "SsJ-Cd", - group = + index = 3024, + label = "NH2J-BrBr", + group = """ -1 Cd u0 {2,S} {3,D} -2 *3 S2s u1 p2 {1,S} -3 C u0 {1,D} +1 *3 N3s u1 {2,S} {3,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1185, - label = "SsJ-C=S", - group = + index = 3025, + label = "N3sJ-NonDe/H_or_Val7/", + group = """ -1 *3 S2s u1 p2 {2,S} -2 CS u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 [O2s,S2s,N3s,N5sc,Cs] u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 1186, - label = "NJ", - group = + index = 3026, + label = "N3sJ-NonDeH", + group = """ -1 *3 N u1 +1 *3 N3s u1 {2,S} {3,S} +2 [O2s,S2s,N3s,N5sc,Cs] u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 1187, - label = "N3J", - group = + index = 3027, + label = "N3sJ-CsH", + group = """ -1 *3 [N3s,N3d] u1 +1 *3 N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 1188, - label = "N3sJ", - group = + index = 3028, + label = "N3sJ-OsH", + group = """ -1 *3 N3s u1 +1 *3 N3s u1 {2,S} {3,S} +2 O2s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 1189, - label = "NH2J", - group = + index = 3029, + label = "N3sJ-NsH", + group = """ -1 *3 N3s u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 [N3s,N5sc] u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 1190, - label = "N3sJ-NonDeH", - group = + index = 3030, + label = "N3sJ-NonDeH-F", + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 [O2s,S2s,N3s,N5sc,Cs] u0 {1,S} -3 H u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1191, - label = "N3sJ-CsH", - group = + index = 3031, + label = "N3sJ-CsH-F", + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 Cs u0 {1,S} -3 H u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1192, - label = "N3sJ-OsH", - group = + index = 3032, + label = "N3sJ-OsH-F", + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 O2s u0 {1,S} -3 H u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1193, - label = "N3sJ-NsH", - group = + index = 3033, + label = "N3sJ-NsH-F", + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 [N3s,N5sc] u0 {1,S} -3 H u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1194, - label = "N3sJ-NonDe2", - group = + index = 3034, + label = "N3sJ-NonDeH-Cl", + group = """ 1 *3 N3s u1 {2,S} {3,S} -2 [O2s,Cs,N3s,N5sc,S2s] u0 {1,S} -3 [O2s,Cs,N3s,N5sc,S2s] u0 {1,S} +2 [O2s,S2s,N3s,N5sc,Cs] u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1195, - label = "N3sJ-OneDeH", - group = + index = 3035, + label = "N3sJ-CsH-Cl", + group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 H u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1196, - label = "N3sJ-OneDeCs", - group = + index = 3036, + label = "N3sJ-OsH-Cl", + group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 Cs u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 O2s u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1197, - label = "N3sJ-TwoDe", - group = + index = 3037, + label = "N3sJ-NsH-Cl", + group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 [N3s,N5sc] u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 1198, - label = "N3dJ", - group = + index = 3038, + label = "N3sJ-NonDeH-Br", + group = """ -1 *3 N3d u1 +1 *3 N3s u1 {2,S} {3,S} +2 [O2s,S2s,N3s,N5sc,Cs] u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1199, - label = "N3dJ_C", - group = + index = 3039, + label = "N3sJ-CsH-Br", + group = """ -1 *3 N3d u1 {2,D} -2 C u0 {1,D} +1 *3 N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1200, - label = "N3dJ_O", - group = + index = 3040, + label = "N3sJ-OsH-Br", + group = """ -1 *3 N3d u1 {2,D} -2 O2d u0 {1,D} +1 *3 N3s u1 {2,S} {3,S} +2 O2s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1201, - label = "N3dJ_N", - group = + index = 3041, + label = "N3sJ-NsH-Br", + group = """ -1 *3 N3d u1 {2,D} -2 N u0 {1,D} +1 *3 N3s u1 {2,S} {3,S} +2 [N3s,N5sc] u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 1202, - label = "Cb-naphthalene_Cb-naphthalene", - group = + index = 3042, + label = "N3sJ-NonDe2", + group = """ -1 *1 Cbf u0 {2,B} {3,B} {5,B} -2 *2 Cbf u0 {1,B} {4,B} {6,B} -3 [Cb,Cbf] u0 {1,B} -4 [Cb,Cbf] u0 {2,B} -5 [Cb,Cbf] u0 {1,B} {7,B} -6 [Cb,Cbf] u0 {2,B} {8,B} -7 [Cb,Cbf] u0 {5,B} {8,B} -8 [Cb,Cbf] u0 {6,B} {7,B} +1 *3 N3s u1 {2,S} {3,S} +2 [O2s,Cs,N3s,N5sc,S2s] u0 {1,S} +3 [O2s,Cs,N3s,N5sc,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 1203, - label = "Cb-indane_Cb-indane", - group = + index = 3043, + label = "N3sJ-OneDe/H_or_Val7/", + group = """ -1 *1 Cb u0 {2,B} {3,B} {5,[S,B]} -2 *2 Cb u0 {1,B} {4,B} {6,[S,B]} -3 [Cb,Cbf] u0 {1,B} -4 [Cb,Cbf] u0 {2,B} -5 C u0 {1,[S,B]} {7,[S,D,T]} -6 C u0 {2,[S,B]} {7,[S,D,T]} -7 C u0 {5,[S,D,T]} {6,[S,D,T]} +1 *3 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 1204, - label = "Cb-tetralin_Cb-tetralin", - group = + index = 3044, + label = "N3sJ-OneDeH", + group = """ -1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]} -2 *2 [Cb,Cbf] u0 {1,B} {4,B} {6,[S,B]} -3 [Cb,Cbf] u0 {1,B} -4 [Cb,Cbf] u0 {2,B} -5 C u0 {1,[S,B]} {7,[S,D,B]} -6 C u0 {2,[S,B]} {8,[S,D,B]} -7 C u0 {5,[S,D,B]} {8,[S,D,B]} -8 C u0 {6,[S,D,B]} {7,[S,D,B]} +1 *3 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 1205, - label = "Cds-CsH_Cds-CbH-indene", - group = + index = 3045, + label = "N3sJ-OneDeH-F", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} {7,B} -7 Cb u0 {3,S} {6,B} +1 *3 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 1206, - label = "Cds-CsH_Cds-CbH-dihydronaphthalene", - group = + index = 3046, + label = "N3sJ-OneDeH-Cl", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} {8,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} {7,B} -7 Cb u0 {6,B} {8,S} -8 Cs u0 {7,S} {3,S} +1 *3 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) +entry( + index = 3047, + label = "N3sJ-OneDeH-Br", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) entry( - index = 1207, - label = "Cds-CsH_Cds-CbCs-dihydronaphthalene", - group = + index = 3048, + label = "N3sJ-OneDeCs", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} {8,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} {7,B} -7 Cb u0 {6,B} {8,S} -8 Cs u0 {3,S} {7,S} +1 *3 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1208, - label = "Cb-H-Ortho_Cb-C-fused", - group = + index = 3049, + label = "N3sJ-TwoDe", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 Cb u0 {1,B} {4,S} {5,B} -3 H u0 {1,S} -4 C u0 {2,S} -5 Cbf u0 {2,B} +1 *3 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 1209, - label = "Cb-H-Para_Cb-H-fused", - group = + index = 3050, + label = "N3dJ", + group = """ -1 *1 Cb u0 {2,B} {7,S} {9,B} -2 *2 Cb u0 {1,B} {4,B} {6,S} -3 Cb u0 {4,B} {5,S} {8,B} -4 Cb u0 {2,B} {3,B} -5 R!H u0 {3,S} -6 H u0 {2,S} -7 H u0 {1,S} -8 Cbf u0 {3,B} {9,B} {10,B} -9 Cbf u0 {8,B} {1,B} {11,B} -10 Cb u0 {8,B} -11 Cb u0 {9,B} +1 *3 N3d u1 """, kinetics = None, ) entry( - index = 1210, - label = "Cb-H_Cb-CbfH", - group = + index = 3051, + label = "N3dJ_C", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 Cb u0 {1,B} {4,S} {5,B} -3 H u0 {1,S} -4 H u0 {2,S} -5 Cbf u0 {2,B} +1 *3 N3d u1 {2,D} +2 C u0 {1,D} """, kinetics = None, ) entry( - index = 1211, - label = "Cb-R!H_Cbf-R!H", - group = + index = 3052, + label = "N3dJ_O", + group = """ -1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]} -2 *2 Cbf u0 {1,B} {4,B} {6,[S,B]} -3 [Cb,Cbf] u0 {1,B} -4 [Cb,Cbf] u0 {2,B} -5 R!H u0 {1,[S,B]} -6 R!H u0 {2,[S,B]} +1 *3 N3d u1 {2,D} +2 O2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 3053, + label = "N3dJ_N", + group = +""" +1 *3 N3d u1 {2,D} +2 N u0 {1,D} """, kinetics = None, ) @@ -17620,32 +44989,121 @@ """ L1: R_R L2: Cb_Cb - L3: Cb-R!H_Cb - L4: Cb-R!H_Cb-R!H + L3: Cb-R!H!Val7_Cb + L4: Cb-R!H!Val7_Cb-R!H!Val7 L5: Cb-indane_Cb-indane L6: Cb-indeneDe_Cb-indeneNde L6: Cb-indeneNde_Cb-indene_De L5: Cb-benzofuranNde_Cb-benzofuranDe L5: Cb-tetralin_Cb-tetralin L6: Cb-naphthalene_Cb-naphthalene - L5: Cb-R!H_Cbf-R!H - L4: Cb-R!H_Cb-H - L5: Cb-C-cyclic_Cb-H - L6: Cbf-Cb-cyclic_Cb-H - L5: Cb-Cd_Cb-H - L5: Cb-Cs_Cb-H - L3: Cb-H_Cb - L4: Cb-H_Cb-R!H - L5: Cb-H_Cb-indeneNde - L5: Cb-H_Cbf-Cb - L5: Cb-H-Ortho_Cb-C - L6: Cb-H-Ortho_Cb-C-fused - L4: Cb-H_Cb-H - L5: Cb-H-Meta_Cb-H - L5: Cb-H-Para_Cb-H - L6: Cb-H-Para_Cb-H-fused - L5: Cb-H_Cb-H_o_ketene - L5: Cb-H_Cb-CbfH + L5: Cb-R!H!Val7_Cbf-R!H!Val7 + L4: Cb-R!/H_or_Val7/Cb-/H_or_Val7/ + L5: Cb-R!H!Val7_Cb-H + L6: Cb-C-cyclic_Cb-H + L7: Cbf-Cb-cyclic_Cb-H + L6: Cb-Cd_Cb-H + L6: Cb-Cs_Cb-H + L5: Cb-R!H!Val7_Cb-H-F + L6: Cb-C-cyclic_Cb-H-F + L7: Cbf-Cb-cyclic_Cb-H-F + L6: Cb-Cd_Cb-H-F + L6: Cb-Cs_Cb-H-F + L5: Cb-R!H!Val7_Cb-H-Cl + L6: Cb-C-cyclic_Cb-H-Cl + L7: Cbf-Cb-cyclic_Cb-H-Cl + L6: Cb-Cd_Cb-H-Cl + L6: Cb-Cs_Cb-H-Cl + L5: Cb-R!H!Val7_Cb-H-Br + L6: Cb-C-cyclic_Cb-H-Br + L7: Cbf-Cb-cyclic_Cb-H-Br + L6: Cb-Cd_Cb-H-Br + L6: Cb-Cs_Cb-H-Br + L3: Cb-/H_or_Val7/Cb + L4: Cb-H_Cb + L5: Cb-H_Cb-R!H!Val7 + L6: Cb-H_Cb-indeneNde + L6: Cb-H_Cbf-Cb + L6: Cb-H-Ortho_Cb-C + L7: Cb-H-Ortho_Cb-C-fused + L5: Cb-H_Cb-H + L6: Cb-H-Meta_Cb-H + L6: Cb-H-Para_Cb-H + L7: Cb-H-Para_Cb-H-fused + L6: Cb-H_Cb-H_o_ketene + L6: Cb-H_Cb-CbfH + L5: Cb-H_Cb-H-HF + L6: Cb-H_Cb-H_o_ketene-HF + L6: Cb-H_Cb-CbfH-HF + L5: Cb-H_Cb-H-HCl + L6: Cb-H_Cb-H_o_ketene-HCl + L6: Cb-H_Cb-CbfH-HCl + L5: Cb-H_Cb-H-HBr + L6: Cb-H_Cb-H_o_ketene-HBr + L6: Cb-H_Cb-CbfH-HBr + L4: Cb-H_Cb-F + L5: Cb-H_Cb-R!H!Val7-F + L6: Cb-H_Cb-indeneNde-F + L6: Cb-H_Cbf-Cb-F + L6: Cb-H-Ortho_Cb-C-F + L7: Cb-H-Ortho_Cb-C-fused-F + L5: Cb-H_Cb-H-FF + L6: Cb-H-Meta_Cb-H-FF + L6: Cb-H-Para_Cb-H-FF + L7: Cb-H-Para_Cb-H-fused-FF + L6: Cb-H_Cb-H_o_ketene-FF + L6: Cb-H_Cb-CbfH-FF + L5: Cb-H_Cb-H-FCl + L6: Cb-H_Cb-H_o_ketene-FCl + L6: Cb-H_Cb-CbfH-FCl + L5: Cb-H_Cb-H-FBr + L6: Cb-H_Cb-H_o_ketene-FBr + L6: Cb-H_Cb-CbfH-FBr + L5: Cb-H-Meta_Cb-H-HF + L5: Cb-H-Para_Cb-H-HF + L6: Cb-H-Para_Cb-H-fused-HF + L4: Cb-H_Cb-Cl + L5: Cb-H_Cb-R!H!Val7-Cl + L6: Cb-H_Cb-indeneNde-Cl + L6: Cb-H_Cbf-Cb-Cl + L6: Cb-H-Ortho_Cb-C-Cl + L7: Cb-H-Ortho_Cb-C-fused-Cl + L5: Cb-H_Cb-H-ClCl + L6: Cb-H-Meta_Cb-H-ClCl + L6: Cb-H-Para_Cb-H-ClCl + L7: Cb-H-Para_Cb-H-fused-ClCl + L6: Cb-H_Cb-H_o_ketene-ClCl + L6: Cb-H_Cb-CbfH-ClCl + L5: Cb-H_Cb-H-ClBr + L6: Cb-H_Cb-H_o_ketene-ClBr + L6: Cb-H_Cb-CbfH-ClBr + L5: Cb-H-Meta_Cb-H-HCl + L5: Cb-H-Meta_Cb-H-FCl + L5: Cb-H-Para_Cb-H-HCl + L6: Cb-H-Para_Cb-H-fused-HCl + L5: Cb-H-Para_Cb-H-FCl + L6: Cb-H-Para_Cb-H-fused-FCl + L4: Cb-H_Cb-Br + L5: Cb-H_Cb-R!H!Val7-Br + L6: Cb-H_Cb-indeneNde-Br + L6: Cb-H_Cbf-Cb-Br + L6: Cb-H-Ortho_Cb-C-Br + L7: Cb-H-Ortho_Cb-C-fused-Br + L5: Cb-H_Cb-H-BrBr + L6: Cb-H-Meta_Cb-H-BrBr + L6: Cb-H-Para_Cb-H-BrBr + L7: Cb-H-Para_Cb-H-fused-BrBr + L6: Cb-H_Cb-H_o_ketene-BrBr + L6: Cb-H_Cb-CbfH-BrBr + L5: Cb-H-Meta_Cb-H-HBr + L5: Cb-H-Meta_Cb-H-FBr + L5: Cb-H-Meta_Cb-H-ClBr + L5: Cb-H-Para_Cb-H-HBr + L6: Cb-H-Para_Cb-H-fused-HBr + L5: Cb-H-Para_Cb-H-FBr + L6: Cb-H-Para_Cb-H-fused-FBr + L5: Cb-H-Para_Cb-H-ClBr + L6: Cb-H-Para_Cb-H-fused-ClBr L2: Cd_R L3: Cdd_Od L4: CO2 @@ -17653,12 +45111,39 @@ L4: C=S_O L4: Cdd_Od-N3d L3: CO_O - L4: CO-HH_O - L4: CO-NdH_O - L5: CO-CsH_O - L4: CO-DeH_O - L5: CO-CdH_O - L5: CO-CtH_O + L4: CO-/H_or_Val7/H_or_Val7/O + L5: CO-HH_O + L5: CO-HH_O-HF + L5: CO-HH_O-HCl + L5: CO-HH_O-HBr + L5: CO-HH_O-FF + L5: CO-HH_O-FCl + L5: CO-HH_O-FBr + L5: CO-HH_O-ClCl + L5: CO-HH_O-ClBr + L5: CO-HH_O-BrBr + L4: CO-Nd/H_or_Val7/O + L5: CO-NdH_O + L6: CO-CsH_O + L5: CO-NdH_O-F + L6: CO-CsH_O-F + L5: CO-NdH_O-Cl + L6: CO-CsH_O-Cl + L5: CO-NdH_O-Br + L6: CO-CsH_O-Br + L4: CO-De/H_or_Val7/O + L5: CO-DeH_O + L6: CO-CdH_O + L6: CO-CtH_O + L5: CO-DeH_O-F + L6: CO-CdH_O-F + L6: CO-CtH_O-F + L5: CO-DeH_O-Cl + L6: CO-CdH_O-Cl + L6: CO-CtH_O-Cl + L5: CO-DeH_O-Br + L6: CO-CdH_O-Br + L6: CO-CtH_O-Br L4: CO-NdNd_O L5: CO-CsCs_O L4: CO-DeNd_O @@ -17669,15 +45154,48 @@ L4: Cdd-Sd_Sd L3: Cds_Cdd L4: Cds_Ca - L5: Cds-HH_Ca - L5: Cds-CsH_Ca + L5: Cds-/H_or_Val7/H_or_Val7/Ca + L6: Cds-HH_Ca + L6: Cds-HH_Ca-HF + L6: Cds-HH_Ca-HCl + L6: Cds-HH_Ca-HBr + L6: Cds-HH_Ca-FF + L6: Cds-HH_Ca-FCl + L6: Cds-HH_Ca-FBr + L6: Cds-HH_Ca-ClCl + L6: Cds-HH_Ca-ClBr + L6: Cds-HH_Ca-BrBr + L5: Cds-Cs/H_or_Val7/Ca + L6: Cds-CsH_Ca + L6: Cds-CsH_Ca-F + L6: Cds-CsH_Ca-Cl + L6: Cds-CsH_Ca-Br L5: Cds-CsCs_Ca - L5: Cds-OneDeH_Ca - L6: Cds-CtH_Ca - L6: Cds-CbH_Ca - L6: Cds-COH_Ca - L6: Cds-CdH_Ca - L6: Cds-C=SH_Ca + L5: Cds-OneDe/H_or_Val7/Ca + L6: Cds-OneDeH_Ca + L7: Cds-CtH_Ca + L7: Cds-CbH_Ca + L7: Cds-COH_Ca + L7: Cds-CdH_Ca + L7: Cds-C=SH_Ca + L6: Cds-OneDeH_Ca-F + L7: Cds-CtH_Ca-F + L7: Cds-CbH_Ca-F + L7: Cds-COH_Ca-F + L7: Cds-CdH_Ca-F + L7: Cds-C=SH_Ca-F + L6: Cds-OneDeH_Ca-Cl + L7: Cds-CtH_Ca-Cl + L7: Cds-CbH_Ca-Cl + L7: Cds-COH_Ca-Cl + L7: Cds-CdH_Ca-Cl + L7: Cds-C=SH_Ca-Cl + L6: Cds-OneDeH_Ca-Br + L7: Cds-CtH_Ca-Br + L7: Cds-CbH_Ca-Br + L7: Cds-COH_Ca-Br + L7: Cds-CdH_Ca-Br + L7: Cds-C=SH_Ca-Br L5: Cds-OneDeCs_Ca L6: Cds-CtCs_Ca L6: Cds-CbCs_Ca @@ -17701,24 +45219,84 @@ L6: Cds-CdC=S_Ca L6: Cds-C=SC=S_Ca L4: Cds_Ck - L5: Cds-HH_Ck - L5: Cds-CsH_Ck + L5: Cds-/H_or_Val7/H_or_Val7/Ck + L6: Cds-HH_Ck + L6: Cds-HH_Ck-HF + L6: Cds-HH_Ck-HCl + L6: Cds-HH_Ck-HBr + L6: Cds-HH_Ck-FF + L6: Cds-HH_Ck-FCl + L6: Cds-HH_Ck-FBr + L6: Cds-HH_Ck-ClCl + L6: Cds-HH_Ck-ClBr + L6: Cds-HH_Ck-BrBr + L5: Cds-Cs/H_or_Val7/Ck + L6: Cds-CsH_Ck + L6: Cds-CsH_Ck-F + L6: Cds-CsH_Ck-Cl + L6: Cds-CsH_Ck-Br L5: Cds-CsCs_Ck - L5: Cds-OneDeH_Ck + L5: Cds-OneDe/H_or_Val7/Ck + L6: Cds-OneDeH_Ck + L6: Cds-OneDeH_Ck-F + L6: Cds-OneDeH_Ck-Cl + L6: Cds-OneDeH_Ck-Br L5: Cds-OneDeCs_Ck L5: Cds-TwoDe_Ck L3: Cdd_Cds L4: Ca_Cds - L5: Ca_Cds-HH - L6: Ca-Cdd_Cds-HH - L5: Ca_Cds-CsH + L5: Ca_Cds-/H_or_Val7/H_or_Val7/ + L6: Ca_Cds-HH + L7: Ca-Cdd_Cds-HH + L6: Ca_Cds-HH-HF + L7: Ca-Cdd_Cds-HH-HF + L6: Ca_Cds-HH-HCl + L7: Ca-Cdd_Cds-HH-HCl + L6: Ca_Cds-HH-HBr + L7: Ca-Cdd_Cds-HH-HBr + L6: Ca_Cds-HH-FF + L7: Ca-Cdd_Cds-HH-FF + L6: Ca_Cds-HH-FCl + L7: Ca-Cdd_Cds-HH-FCl + L6: Ca_Cds-HH-FBr + L7: Ca-Cdd_Cds-HH-FBr + L6: Ca_Cds-HH-ClCl + L7: Ca-Cdd_Cds-HH-ClCl + L6: Ca_Cds-HH-ClBr + L7: Ca-Cdd_Cds-HH-ClBr + L6: Ca_Cds-HH-BrBr + L7: Ca-Cdd_Cds-HH-BrBr + L5: Ca_Cds-Cs/H_or_Val7/ + L6: Ca_Cds-CsH + L6: Ca_Cds-CsH-F + L6: Ca_Cds-CsH-Cl + L6: Ca_Cds-CsH-Br L5: Ca_Cds-CsCs - L5: Ca_Cds-OneDeH - L6: Ca_Cds-CtH - L6: Ca_Cds-CbH - L6: Ca_Cds-COH - L6: Ca_Cds-CdH - L6: Ca_Cds-C=SH + L5: Ca_Cds-OneDe/H_or_Val7/ + L6: Ca_Cds-OneDeH + L7: Ca_Cds-CtH + L7: Ca_Cds-CbH + L7: Ca_Cds-COH + L7: Ca_Cds-CdH + L7: Ca_Cds-C=SH + L6: Ca_Cds-OneDeH-F + L7: Ca_Cds-CtH-F + L7: Ca_Cds-CbH-F + L7: Ca_Cds-COH-F + L7: Ca_Cds-CdH-F + L7: Ca_Cds-C=SH-F + L6: Ca_Cds-OneDeH-Cl + L7: Ca_Cds-CtH-Cl + L7: Ca_Cds-CbH-Cl + L7: Ca_Cds-COH-Cl + L7: Ca_Cds-CdH-Cl + L7: Ca_Cds-C=SH-Cl + L6: Ca_Cds-OneDeH-Br + L7: Ca_Cds-CtH-Br + L7: Ca_Cds-CbH-Br + L7: Ca_Cds-COH-Br + L7: Ca_Cds-CdH-Br + L7: Ca_Cds-C=SH-Br L5: Ca_Cds-OneDeCs L6: Ca_Cds-CtCs L6: Ca_Cds-CbCs @@ -17743,15 +45321,48 @@ L6: Ca_Cds-CdC=S L6: Ca_Cds-C=SC=S L4: Ck_Cds - L5: Ck_Cds-HH - L5: Ck_Cds-CsH + L5: Ck_Cds-/H_or_Val7/H_or_Val7/ + L6: Ck_Cds-HH + L6: Ck_Cds-HH-HF + L6: Ck_Cds-HH-HCl + L6: Ck_Cds-HH-HBr + L6: Ck_Cds-HH-FF + L6: Ck_Cds-HH-FCl + L6: Ck_Cds-HH-FBr + L6: Ck_Cds-HH-ClCl + L6: Ck_Cds-HH-ClBr + L6: Ck_Cds-HH-BrBr + L5: Ck_Cds-Cs/H_or_Val7/ + L6: Ck_Cds-CsH + L6: Ck_Cds-CsH-F + L6: Ck_Cds-CsH-Cl + L6: Ck_Cds-CsH-Br L5: Ck_Cds-CsCs - L5: Ck_Cds-OneDeH - L6: Ck_Cds-CtH - L6: Ck_Cds-CbH - L6: Ck_Cds-COH - L6: Ck_Cds-CdH - L6: Ck_Cds-C=SH + L5: Ck_Cds-OneDe/H_or_Val7/ + L6: Ck_Cds-OneDeH + L7: Ck_Cds-CtH + L7: Ck_Cds-CbH + L7: Ck_Cds-COH + L7: Ck_Cds-CdH + L7: Ck_Cds-C=SH + L6: Ck_Cds-OneDeH-F + L7: Ck_Cds-CtH-F + L7: Ck_Cds-CbH-F + L7: Ck_Cds-COH-F + L7: Ck_Cds-CdH-F + L7: Ck_Cds-C=SH-F + L6: Ck_Cds-OneDeH-Cl + L7: Ck_Cds-CtH-Cl + L7: Ck_Cds-CbH-Cl + L7: Ck_Cds-COH-Cl + L7: Ck_Cds-CdH-Cl + L7: Ck_Cds-C=SH-Cl + L6: Ck_Cds-OneDeH-Br + L7: Ck_Cds-CtH-Br + L7: Ck_Cds-CbH-Br + L7: Ck_Cds-COH-Br + L7: Ck_Cds-CdH-Br + L7: Ck_Cds-C=SH-Br L5: Ck_Cds-OneDeCs L6: Ck_Cds-CtCs L6: Ck_Cds-CbCs @@ -17781,19 +45392,60 @@ L4: Ca_Ck L4: Ck_Ca L3: Cds_Sd - L4: Cds-HH_Sd - L4: Cds-CsH_Sd + L4: Cds-/H_or_Val7/H_or_Val7/Sd + L5: Cds-HH_Sd + L5: Cds-HH_Sd-HF + L5: Cds-HH_Sd-HCl + L5: Cds-HH_Sd-HBr + L5: Cds-HH_Sd-FF + L5: Cds-HH_Sd-FCl + L5: Cds-HH_Sd-FBr + L5: Cds-HH_Sd-ClCl + L5: Cds-HH_Sd-ClBr + L5: Cds-HH_Sd-BrBr + L4: Cds-Cs/H_or_Val7/Sd + L5: Cds-CsH_Sd + L5: Cds-CsH_Sd-F + L5: Cds-CsH_Sd-Cl + L5: Cds-CsH_Sd-Br L4: Cds-CsCs_Sd - L4: Cds-OsH_Sd + L4: Cds-Os/H_or_Val7/Sd + L5: Cds-OsH_Sd + L5: Cds-OsH_Sd-F + L5: Cds-OsH_Sd-Cl + L5: Cds-OsH_Sd-Br L4: Cds-OsCs_Sd - L4: Cds-SsH_Sd + L4: Cds-Ss/H_or_Val7/Sd + L5: Cds-SsH_Sd + L5: Cds-SsH_Sd-F + L5: Cds-SsH_Sd-Cl + L5: Cds-SsH_Sd-Br L4: Cds-SsCs_Sd - L4: Cds-OneDeH_Sd - L5: Cds-CtH_Sd - L5: Cds-CbH_Sd - L5: Cds-COH_Sd - L5: Cds-CdH_Sd - L5: Cds-C=SH_Sd + L4: Cds-OneDe/H_or_Val7/Sd + L5: Cds-OneDeH_Sd + L6: Cds-CtH_Sd + L6: Cds-CbH_Sd + L6: Cds-COH_Sd + L6: Cds-CdH_Sd + L6: Cds-C=SH_Sd + L5: Cds-OneDeH_Sd-F + L6: Cds-CtH_Sd-F + L6: Cds-CbH_Sd-F + L6: Cds-COH_Sd-F + L6: Cds-CdH_Sd-F + L6: Cds-C=SH_Sd-F + L5: Cds-OneDeH_Sd-Cl + L6: Cds-CtH_Sd-Cl + L6: Cds-CbH_Sd-Cl + L6: Cds-COH_Sd-Cl + L6: Cds-CdH_Sd-Cl + L6: Cds-C=SH_Sd-Cl + L5: Cds-OneDeH_Sd-Br + L6: Cds-CtH_Sd-Br + L6: Cds-CbH_Sd-Br + L6: Cds-COH_Sd-Br + L6: Cds-CdH_Sd-Br + L6: Cds-C=SH_Sd-Br L4: Cds-OneDeCs_Sd L5: Cds-CtCs_Sd L5: Cds-CbCs_Sd @@ -17818,146 +45470,621 @@ L5: Cds-C=SC=S_Sd L3: Cds_Nd L4: Cds_N3d - L5: Cds-HH_N3d - L5: Cds-NonDeH_N3d + L5: Cds-/H_or_Val7/H_or_Val7/N3d + L6: Cds-HH_N3d + L6: Cds-HH_N3d-HF + L6: Cds-HH_N3d-HCl + L6: Cds-HH_N3d-HBr + L6: Cds-HH_N3d-FF + L6: Cds-HH_N3d-FCl + L6: Cds-HH_N3d-FBr + L6: Cds-HH_N3d-ClCl + L6: Cds-HH_N3d-ClBr + L6: Cds-HH_N3d-BrBr + L5: Cds-NonDe/H_or_Val7/N3d + L6: Cds-NonDeH_N3d + L6: Cds-NonDeH_N3d-F + L6: Cds-NonDeH_N3d-Cl + L6: Cds-NonDeH_N3d-Br L5: Cds-NonDe2_N3d L3: Cds_Cds - L4: Cds-HH_Cds - L5: Cds-HH_Cds-HH - L5: Cds-HH_Cds-CsH - L6: Cds-HH_Cds-Cs\O2s/H - L6: Cds-HH_Cds-Cs\H3/H - L5: Cds-HH_Cds-CsCs - L5: Cds-HH_Cds-OsH - L5: Cds-HH_Cds-OsCs - L5: Cds-HH_Cds-OsOs - L5: Cds-HH_Cds-SsH - L5: Cds-HH_Cds-SsCs - L5: Cds-HH_Cds-SsOs - L5: Cds-HH_Cds-SsSs - L5: Cds-HH_Cds-OneDe - L6: Cds-HH_Cds-OneDeH - L7: Cds-HH_Cds-CtH - L7: Cds-HH_Cds-CbH - L7: Cds-HH_Cds-COH - L7: Cds-HH_Cds-(Cd-Cd-Cb)H - L7: Cds-HH_Cds-CdH - L7: Cds-HH_Cds-C=SH - L6: Cds-HH_Cds-OneDeCs - L7: Cds-HH_Cds-CtCs - L7: Cds-HH_Cds-CbCs - L7: Cds-HH_Cds-COCs - L7: Cds-HH_Cds-CdCs - L7: Cds-HH_Cds-C=SCs - L6: Cds-HH_Cds-OneDeOs - L7: Cds-HH_Cds-CtOs - L7: Cds-HH_Cds-CbOs - L7: Cds-HH_Cds-COOs - L7: Cds-HH_Cds-CdOs - L7: Cds-HH_Cds-C=SOs - L6: Cds-HH_Cds-OneDeSs - L7: Cds-HH_Cds-CtSs - L7: Cds-HH_Cds-CbSs - L7: Cds-HH_Cds-COSs - L7: Cds-HH_Cds-CdSs - L7: Cds-HH_Cds-C=SSs - L5: Cds-HH_Cds-TwoDe - L6: Cds-HH_Cds-CtCt - L6: Cds-HH_Cds-CtCb - L6: Cds-HH_Cds-CtCO - L6: Cds-HH_Cds-CbCb - L6: Cds-HH_Cds-CbCO - L6: Cds-HH_Cds-COCO - L6: Cds-HH_Cds-CdCt - L6: Cds-HH_Cds-CdCb - L7: Cds-HH_Cds-CdCbCbCdCdCd_cycle - L6: Cds-HH_Cds-CdCO - L6: Cds-HH_Cds-CtC=S - L6: Cds-HH_Cds-CbC=S - L6: Cds-HH_Cds-COC=S - L6: Cds-HH_Cds-CdCd - L7: Cds-HH_Cds-CdCd_cyc - L6: Cds-HH_Cds-CdC=S - L6: Cds-HH_Cds-C=SC=S - L4: Cds-CsH_Cds - L5: Cds-CsH_Cds-HH - L6: Cds-Cs\O2s/H_Cds-HH - L5: Cds-CsH_Cds-CsH - L6: Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6 - L5: Cds-CsH_Cds-CsCs - L5: Cds-CsH_Cds-OsH - L5: Cds-CsH_Cds-OsCs - L5: Cds-CsH_Cds-OsOs - L5: Cds-CsH_Cds-SsH - L5: Cds-CsH_Cds-SsCs - L5: Cds-CsH_Cds-SsOs - L5: Cds-CsH_Cds-SsSs - L5: Cds-CsH_Cds-OneDe - L6: Cds-CsH_Cds-OneDeH - L7: Cds-CsH_Cds-CtH - L7: Cds-CsH_Cds-CbH - L8: Cds-CsH_Cds-CbH-indene - L8: Cds-CsH_Cds-CbH-dihydronaphthalene - L7: Cds-CsH_Cds-COH - L7: Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H - L7: Cds-CsH_Cds-(Cd-Cd-Cd)H - L7: Cds-CsH_Cds-Cd(Cd)H - L7: Cds-CsH_Cds-CdH - L8: Cds-CsH_Cds-(CdsH-Cds)_cyc5 - L7: Cds-CsH_Cds-C=SH - L6: Cds-CsH_Cds-OneDeCs - L7: Cds-CsH_Cds-CtCs - L7: Cds-CsH_Cds-CbCs - L8: Cds-CsH_Cds-CbCs-dihydronaphthalene - L7: Cds-CsH_Cds-COCs - L7: Cds-CsH_Cds-CdCs - L7: Cds-CsH_Cds-C=SCs - L6: Cds-CsH_Cds-OneDeOs - L7: Cds-CsH_Cds-CtOs - L7: Cds-CsH_Cds-CbOs - L7: Cds-CsH_Cds-COOs - L7: Cds-CsH_Cds-CdOs - L7: Cds-CsH_Cds-C=SOs - L6: Cds-CsH_Cds-OneDeSs - L7: Cds-CsH_Cds-CtSs - L7: Cds-CsH_Cds-CbSs - L7: Cds-CsH_Cds-COSs - L7: Cds-CsH_Cds-CdSs - L7: Cds-CsH_Cds-C=SSs - L5: Cds-CsH_Cds-TwoDe - L6: Cds-CsH_Cds-CtCt - L6: Cds-CsH_Cds-CtCb - L6: Cds-CsH_Cds-CtCO - L6: Cds-CsH_Cds-CbCb - L6: Cds-CsH_Cds-CbCO - L6: Cds-CsH_Cds-COCO - L6: Cds-CsH_Cds-CdCt - L6: Cds-CsH_Cds-CdCb - L6: Cds-CsH_Cds-CdCO - L6: Cds-CsH_Cds-CtC=S - L6: Cds-CsH_Cds-CbC=S - L6: Cds-CsH_Cds-COC=S - L6: Cds-CsH_Cds-CdCd - L6: Cds-CsH_Cds-CdC=S - L6: Cds-CsH_Cds-C=SC=S + L4: Cds-/H_or_Val7/H_or_Val7/Cds + L5: Cds-HH_Cds + L6: Cds-HH_Cds-HH + L6: Cds-HH_Cds-CsH + L7: Cds-HH_Cds-Cs\O2s/H + L7: Cds-HH_Cds-Cs\H3/H + L6: Cds-HH_Cds-CsCs + L6: Cds-HH_Cds-OsH + L6: Cds-HH_Cds-OsCs + L6: Cds-HH_Cds-OsOs + L6: Cds-HH_Cds-SsH + L6: Cds-HH_Cds-SsCs + L6: Cds-HH_Cds-SsOs + L6: Cds-HH_Cds-SsSs + L6: Cds-HH_Cds-OneDe + L7: Cds-HH_Cds-OneDeH + L8: Cds-HH_Cds-CtH + L8: Cds-HH_Cds-CbH + L8: Cds-HH_Cds-COH + L8: Cds-HH_Cds-(Cd-Cd-Cb)H + L8: Cds-HH_Cds-CdH + L8: Cds-HH_Cds-C=SH + L7: Cds-HH_Cds-OneDeCs + L8: Cds-HH_Cds-CtCs + L8: Cds-HH_Cds-CbCs + L8: Cds-HH_Cds-COCs + L8: Cds-HH_Cds-CdCs + L8: Cds-HH_Cds-C=SCs + L7: Cds-HH_Cds-OneDeOs + L8: Cds-HH_Cds-CtOs + L8: Cds-HH_Cds-CbOs + L8: Cds-HH_Cds-COOs + L8: Cds-HH_Cds-CdOs + L8: Cds-HH_Cds-C=SOs + L7: Cds-HH_Cds-OneDeSs + L8: Cds-HH_Cds-CtSs + L8: Cds-HH_Cds-CbSs + L8: Cds-HH_Cds-COSs + L8: Cds-HH_Cds-CdSs + L8: Cds-HH_Cds-C=SSs + L6: Cds-HH_Cds-TwoDe + L7: Cds-HH_Cds-CtCt + L7: Cds-HH_Cds-CtCb + L7: Cds-HH_Cds-CtCO + L7: Cds-HH_Cds-CbCb + L7: Cds-HH_Cds-CbCO + L7: Cds-HH_Cds-COCO + L7: Cds-HH_Cds-CdCt + L7: Cds-HH_Cds-CdCb + L8: Cds-HH_Cds-CdCbCbCdCdCd_cycle + L7: Cds-HH_Cds-CdCO + L7: Cds-HH_Cds-CtC=S + L7: Cds-HH_Cds-CbC=S + L7: Cds-HH_Cds-COC=S + L7: Cds-HH_Cds-CdCd + L8: Cds-HH_Cds-CdCd_cyc + L7: Cds-HH_Cds-CdC=S + L7: Cds-HH_Cds-C=SC=S + L6: Cds-HH_Cds-CtH-HHBr + L6: Cds-HH_Cds-CbH-HHBr + L6: Cds-HH_Cds-COH-HHBr + L6: Cds-HH_Cds-C=SH-HHBr + L6: Cds-HH_Cds-CtH-HHF + L6: Cds-HH_Cds-CbH-HHF + L6: Cds-HH_Cds-COH-HHF + L6: Cds-HH_Cds-C=SH-HHF + L6: Cds-HH_Cds-CtH-HHCl + L6: Cds-HH_Cds-CbH-HHCl + L6: Cds-HH_Cds-COH-HHCl + L6: Cds-HH_Cds-C=SH-HHCl + L5: Cds-HH_Cds-HF + L6: Cds-HH_Cds-CtH-HFCl + L6: Cds-HH_Cds-CbH-HFCl + L6: Cds-HH_Cds-COH-HFCl + L6: Cds-HH_Cds-C=SH-HFCl + L6: Cds-HH_Cds-CtH-HFBr + L6: Cds-HH_Cds-CbH-HFBr + L6: Cds-HH_Cds-COH-HFBr + L6: Cds-HH_Cds-C=SH-HFBr + L6: Cds-HH_Cds-CdCbCbCdCdCd_cycle-HF + L6: Cds-HH_Cds-OneDeCs-HF + L7: Cds-HH_Cds-CtCs-HF + L7: Cds-HH_Cds-CbCs-HF + L7: Cds-HH_Cds-COCs-HF + L7: Cds-HH_Cds-CdCs-HF + L7: Cds-HH_Cds-C=SCs-HF + L6: Cds-HH_Cds-OneDeOs-HF + L7: Cds-HH_Cds-CtOs-HF + L7: Cds-HH_Cds-CbOs-HF + L7: Cds-HH_Cds-COOs-HF + L7: Cds-HH_Cds-CdOs-HF + L7: Cds-HH_Cds-C=SOs-HF + L6: Cds-HH_Cds-OneDeSs-HF + L7: Cds-HH_Cds-CtSs-HF + L7: Cds-HH_Cds-CbSs-HF + L7: Cds-HH_Cds-COSs-HF + L7: Cds-HH_Cds-CdSs-HF + L7: Cds-HH_Cds-C=SSs-HF + L6: Cds-HH_Cds-(Cd-Cd-Cb)H-HHF + L6: Cds-HH_Cds-CdH-HHF + L6: Cds-HH_Cds-CdCd_cyc-HF + L6: Cds-HH_Cds-CtH-HFF + L6: Cds-HH_Cds-CbH-HFF + L6: Cds-HH_Cds-COH-HFF + L6: Cds-HH_Cds-C=SH-HFF + L5: Cds-HH_Cds-HCl + L6: Cds-HH_Cds-CtH-HClCl + L6: Cds-HH_Cds-CbH-HClCl + L6: Cds-HH_Cds-COH-HClCl + L6: Cds-HH_Cds-C=SH-HClCl + L6: Cds-HH_Cds-CtH-HClBr + L6: Cds-HH_Cds-CbH-HClBr + L6: Cds-HH_Cds-COH-HClBr + L6: Cds-HH_Cds-C=SH-HClBr + L6: Cds-HH_Cds-CdCd_cyc-HCl + L6: Cds-HH_Cds-CdCbCbCdCdCd_cycle-HCl + L6: Cds-HH_Cds-OneDeCs-HCl + L7: Cds-HH_Cds-CtCs-HCl + L7: Cds-HH_Cds-CbCs-HCl + L7: Cds-HH_Cds-COCs-HCl + L7: Cds-HH_Cds-CdCs-HCl + L7: Cds-HH_Cds-C=SCs-HCl + L6: Cds-HH_Cds-OneDeOs-HCl + L7: Cds-HH_Cds-CtOs-HCl + L7: Cds-HH_Cds-CbOs-HCl + L7: Cds-HH_Cds-COOs-HCl + L7: Cds-HH_Cds-CdOs-HCl + L7: Cds-HH_Cds-C=SOs-HCl + L6: Cds-HH_Cds-OneDeSs-HCl + L7: Cds-HH_Cds-CtSs-HCl + L7: Cds-HH_Cds-CbSs-HCl + L7: Cds-HH_Cds-COSs-HCl + L7: Cds-HH_Cds-CdSs-HCl + L7: Cds-HH_Cds-C=SSs-HCl + L6: Cds-HH_Cds-(Cd-Cd-Cb)H-HHCl + L6: Cds-HH_Cds-CdH-HHCl + L5: Cds-HH_Cds-HBr + L6: Cds-HH_Cds-OneDeCs-HBr + L7: Cds-HH_Cds-CtCs-HBr + L7: Cds-HH_Cds-CbCs-HBr + L7: Cds-HH_Cds-COCs-HBr + L7: Cds-HH_Cds-CdCs-HBr + L7: Cds-HH_Cds-C=SCs-HBr + L6: Cds-HH_Cds-OneDeOs-HBr + L7: Cds-HH_Cds-CtOs-HBr + L7: Cds-HH_Cds-CbOs-HBr + L7: Cds-HH_Cds-COOs-HBr + L7: Cds-HH_Cds-CdOs-HBr + L7: Cds-HH_Cds-C=SOs-HBr + L6: Cds-HH_Cds-OneDeSs-HBr + L7: Cds-HH_Cds-CtSs-HBr + L7: Cds-HH_Cds-CbSs-HBr + L7: Cds-HH_Cds-COSs-HBr + L7: Cds-HH_Cds-CdSs-HBr + L7: Cds-HH_Cds-C=SSs-HBr + L6: Cds-HH_Cds-(Cd-Cd-Cb)H-HHBr + L6: Cds-HH_Cds-CdH-HHBr + L6: Cds-HH_Cds-CtH-HBrBr + L6: Cds-HH_Cds-CbH-HBrBr + L6: Cds-HH_Cds-COH-HBrBr + L6: Cds-HH_Cds-C=SH-HBrBr + L6: Cds-HH_Cds-CdCbCbCdCdCd_cycle-HBr + L6: Cds-HH_Cds-CdCd_cyc-HBr + L5: Cds-HH_Cds-FF + L6: Cds-HH_Cds-CtH-FFCl + L6: Cds-HH_Cds-CbH-FFCl + L6: Cds-HH_Cds-COH-FFCl + L6: Cds-HH_Cds-C=SH-FFCl + L6: Cds-HH_Cds-CtH-FFBr + L6: Cds-HH_Cds-CbH-FFBr + L6: Cds-HH_Cds-COH-FFBr + L6: Cds-HH_Cds-C=SH-FFBr + L6: Cds-HH_Cds-OneDeCs-FF + L7: Cds-HH_Cds-CtCs-FF + L7: Cds-HH_Cds-CbCs-FF + L7: Cds-HH_Cds-COCs-FF + L7: Cds-HH_Cds-CdCs-FF + L7: Cds-HH_Cds-C=SCs-FF + L6: Cds-HH_Cds-OneDeOs-FF + L7: Cds-HH_Cds-CtOs-FF + L7: Cds-HH_Cds-CbOs-FF + L7: Cds-HH_Cds-COOs-FF + L7: Cds-HH_Cds-CdOs-FF + L7: Cds-HH_Cds-C=SOs-FF + L6: Cds-HH_Cds-OneDeSs-FF + L7: Cds-HH_Cds-CtSs-FF + L7: Cds-HH_Cds-CbSs-FF + L7: Cds-HH_Cds-COSs-FF + L7: Cds-HH_Cds-CdSs-FF + L7: Cds-HH_Cds-C=SSs-FF + L6: Cds-HH_Cds-(Cd-Cd-Cb)H-HFF + L6: Cds-HH_Cds-CdH-HFF + L6: Cds-HH_Cds-Cs\O2s/H-FFF + L6: Cds-HH_Cds-Cs\H3/H-HHHFFF + L6: Cds-HH_Cds-Cs\H3/H-HHFFFF + L6: Cds-HH_Cds-Cs\H3/H-HFFFFF + L6: Cds-HH_Cds-Cs\H3/H-FFFFFF + L6: Cds-HH_Cds-CdCbCbCdCdCd_cycle-FF + L6: Cds-HH_Cds-CdCd_cyc-FF + L6: Cds-HH_Cds-CtH-FFF + L6: Cds-HH_Cds-CbH-FFF + L6: Cds-HH_Cds-COH-FFF + L6: Cds-HH_Cds-(Cd-Cd-Cb)H-FFF + L6: Cds-HH_Cds-CdH-FFF + L6: Cds-HH_Cds-C=SH-FFF + L5: Cds-HH_Cds-FCl + L6: Cds-HH_Cds-OneDeCs-FCl + L7: Cds-HH_Cds-CtCs-FCl + L7: Cds-HH_Cds-CbCs-FCl + L7: Cds-HH_Cds-COCs-FCl + L7: Cds-HH_Cds-CdCs-FCl + L7: Cds-HH_Cds-C=SCs-FCl + L6: Cds-HH_Cds-OneDeOs-FCl + L7: Cds-HH_Cds-CtOs-FCl + L7: Cds-HH_Cds-CbOs-FCl + L7: Cds-HH_Cds-COOs-FCl + L7: Cds-HH_Cds-CdOs-FCl + L7: Cds-HH_Cds-C=SOs-FCl + L6: Cds-HH_Cds-OneDeSs-FCl + L7: Cds-HH_Cds-CtSs-FCl + L7: Cds-HH_Cds-CbSs-FCl + L7: Cds-HH_Cds-COSs-FCl + L7: Cds-HH_Cds-CdSs-FCl + L7: Cds-HH_Cds-C=SSs-FCl + L6: Cds-HH_Cds-(Cd-Cd-Cb)H-HFCl + L6: Cds-HH_Cds-CdH-HFCl + L6: Cds-HH_Cds-CtH-FClCl + L6: Cds-HH_Cds-CbH-FClCl + L6: Cds-HH_Cds-COH-FClCl + L6: Cds-HH_Cds-C=SH-FClCl + L6: Cds-HH_Cds-CdCd_cyc-FCl + L6: Cds-HH_Cds-CtH-FClBr + L6: Cds-HH_Cds-CbH-FClBr + L6: Cds-HH_Cds-COH-FClBr + L6: Cds-HH_Cds-C=SH-FClBr + L6: Cds-HH_Cds-CdCbCbCdCdCd_cycle-FCl + L5: Cds-HH_Cds-FBr + L6: Cds-HH_Cds-CtH-FBrBr + L6: Cds-HH_Cds-CbH-FBrBr + L6: Cds-HH_Cds-COH-FBrBr + L6: Cds-HH_Cds-C=SH-FBrBr + L6: Cds-HH_Cds-CdCbCbCdCdCd_cycle-FBr + L6: Cds-HH_Cds-CdCd_cyc-FBr + L6: Cds-HH_Cds-OneDeCs-FBr + L7: Cds-HH_Cds-CtCs-FBr + L7: Cds-HH_Cds-CbCs-FBr + L7: Cds-HH_Cds-COCs-FBr + L7: Cds-HH_Cds-CdCs-FBr + L7: Cds-HH_Cds-C=SCs-FBr + L6: Cds-HH_Cds-OneDeOs-FBr + L7: Cds-HH_Cds-CtOs-FBr + L7: Cds-HH_Cds-CbOs-FBr + L7: Cds-HH_Cds-COOs-FBr + L7: Cds-HH_Cds-CdOs-FBr + L7: Cds-HH_Cds-C=SOs-FBr + L6: Cds-HH_Cds-OneDeSs-FBr + L7: Cds-HH_Cds-CtSs-FBr + L7: Cds-HH_Cds-CbSs-FBr + L7: Cds-HH_Cds-COSs-FBr + L7: Cds-HH_Cds-CdSs-FBr + L7: Cds-HH_Cds-C=SSs-FBr + L6: Cds-HH_Cds-(Cd-Cd-Cb)H-HFBr + L6: Cds-HH_Cds-CdH-HFBr + L5: Cds-HH_Cds-ClCl + L6: Cds-HH_Cds-CtH-ClClBr + L6: Cds-HH_Cds-CbH-ClClBr + L6: Cds-HH_Cds-COH-ClClBr + L6: Cds-HH_Cds-C=SH-ClClBr + L6: Cds-HH_Cds-CtH-ClClCl + L6: Cds-HH_Cds-CbH-ClClCl + L6: Cds-HH_Cds-COH-ClClCl + L6: Cds-HH_Cds-(Cd-Cd-Cb)H-ClClCl + L6: Cds-HH_Cds-CdH-ClClCl + L6: Cds-HH_Cds-C=SH-ClClCl + L6: Cds-HH_Cds-CdCd_cyc-ClCl + L6: Cds-HH_Cds-CdCbCbCdCdCd_cycle-ClCl + L6: Cds-HH_Cds-OneDeCs-ClCl + L7: Cds-HH_Cds-CtCs-ClCl + L7: Cds-HH_Cds-CbCs-ClCl + L7: Cds-HH_Cds-COCs-ClCl + L7: Cds-HH_Cds-CdCs-ClCl + L7: Cds-HH_Cds-C=SCs-ClCl + L6: Cds-HH_Cds-OneDeOs-ClCl + L7: Cds-HH_Cds-CtOs-ClCl + L7: Cds-HH_Cds-CbOs-ClCl + L7: Cds-HH_Cds-COOs-ClCl + L7: Cds-HH_Cds-CdOs-ClCl + L7: Cds-HH_Cds-C=SOs-ClCl + L6: Cds-HH_Cds-OneDeSs-ClCl + L7: Cds-HH_Cds-CtSs-ClCl + L7: Cds-HH_Cds-CbSs-ClCl + L7: Cds-HH_Cds-COSs-ClCl + L7: Cds-HH_Cds-CdSs-ClCl + L7: Cds-HH_Cds-C=SSs-ClCl + L6: Cds-HH_Cds-(Cd-Cd-Cb)H-HClCl + L6: Cds-HH_Cds-CdH-HClCl + L5: Cds-HH_Cds-ClBr + L6: Cds-HH_Cds-CtH-ClBrBr + L6: Cds-HH_Cds-CbH-ClBrBr + L6: Cds-HH_Cds-COH-ClBrBr + L6: Cds-HH_Cds-C=SH-ClBrBr + L6: Cds-HH_Cds-CdCbCbCdCdCd_cycle-ClBr + L6: Cds-HH_Cds-CdCd_cyc-ClBr + L6: Cds-HH_Cds-OneDeCs-ClBr + L7: Cds-HH_Cds-CtCs-ClBr + L7: Cds-HH_Cds-CbCs-ClBr + L7: Cds-HH_Cds-COCs-ClBr + L7: Cds-HH_Cds-CdCs-ClBr + L7: Cds-HH_Cds-C=SCs-ClBr + L6: Cds-HH_Cds-OneDeOs-ClBr + L7: Cds-HH_Cds-CtOs-ClBr + L7: Cds-HH_Cds-CbOs-ClBr + L7: Cds-HH_Cds-COOs-ClBr + L7: Cds-HH_Cds-CdOs-ClBr + L7: Cds-HH_Cds-C=SOs-ClBr + L6: Cds-HH_Cds-OneDeSs-ClBr + L7: Cds-HH_Cds-CtSs-ClBr + L7: Cds-HH_Cds-CbSs-ClBr + L7: Cds-HH_Cds-COSs-ClBr + L7: Cds-HH_Cds-CdSs-ClBr + L7: Cds-HH_Cds-C=SSs-ClBr + L6: Cds-HH_Cds-(Cd-Cd-Cb)H-HClBr + L6: Cds-HH_Cds-CdH-HClBr + L5: Cds-HH_Cds-BrBr + L6: Cds-HH_Cds-CtH-BrBrBr + L6: Cds-HH_Cds-CbH-BrBrBr + L6: Cds-HH_Cds-COH-BrBrBr + L6: Cds-HH_Cds-(Cd-Cd-Cb)H-BrBrBr + L6: Cds-HH_Cds-CdH-BrBrBr + L6: Cds-HH_Cds-C=SH-BrBrBr + L6: Cds-HH_Cds-OneDeCs-BrBr + L7: Cds-HH_Cds-CtCs-BrBr + L7: Cds-HH_Cds-CbCs-BrBr + L7: Cds-HH_Cds-COCs-BrBr + L7: Cds-HH_Cds-CdCs-BrBr + L7: Cds-HH_Cds-C=SCs-BrBr + L6: Cds-HH_Cds-OneDeOs-BrBr + L7: Cds-HH_Cds-CtOs-BrBr + L7: Cds-HH_Cds-CbOs-BrBr + L7: Cds-HH_Cds-COOs-BrBr + L7: Cds-HH_Cds-CdOs-BrBr + L7: Cds-HH_Cds-C=SOs-BrBr + L6: Cds-HH_Cds-OneDeSs-BrBr + L7: Cds-HH_Cds-CtSs-BrBr + L7: Cds-HH_Cds-CbSs-BrBr + L7: Cds-HH_Cds-COSs-BrBr + L7: Cds-HH_Cds-CdSs-BrBr + L7: Cds-HH_Cds-C=SSs-BrBr + L6: Cds-HH_Cds-(Cd-Cd-Cb)H-HBrBr + L6: Cds-HH_Cds-CdH-HBrBr + L6: Cds-HH_Cds-CdCbCbCdCdCd_cycle-BrBr + L6: Cds-HH_Cds-CdCd_cyc-BrBr + L4: Cds-Cs/H_or_Val7/Cds + L5: Cds-CsH_Cds + L6: Cds-CsH_Cds-HH + L7: Cds-Cs\O2s/H_Cds-HH + L6: Cds-CsH_Cds-CsH + L7: Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6 + L6: Cds-CsH_Cds-CsCs + L6: Cds-CsH_Cds-OsH + L6: Cds-CsH_Cds-OsCs + L6: Cds-CsH_Cds-OsOs + L6: Cds-CsH_Cds-SsH + L6: Cds-CsH_Cds-SsCs + L6: Cds-CsH_Cds-SsOs + L6: Cds-CsH_Cds-SsSs + L6: Cds-CsH_Cds-OneDe + L7: Cds-CsH_Cds-OneDeH + L8: Cds-CsH_Cds-CtH + L8: Cds-CsH_Cds-CbH + L9: Cds-CsH_Cds-CbH-indene + L9: Cds-CsH_Cds-CbH-dihydronaphthalene + L8: Cds-CsH_Cds-COH + L8: Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H + L8: Cds-CsH_Cds-(Cd-Cd-Cd)H + L8: Cds-CsH_Cds-Cd(Cd)H + L8: Cds-CsH_Cds-CdH + L9: Cds-CsH_Cds-(CdsH-Cds)_cyc5 + L8: Cds-CsH_Cds-C=SH + L7: Cds-CsH_Cds-OneDeCs + L8: Cds-CsH_Cds-CtCs + L8: Cds-CsH_Cds-CbCs + L9: Cds-CsH_Cds-CbCs-dihydronaphthalene + L8: Cds-CsH_Cds-COCs + L8: Cds-CsH_Cds-CdCs + L8: Cds-CsH_Cds-C=SCs + L7: Cds-CsH_Cds-OneDeOs + L8: Cds-CsH_Cds-CtOs + L8: Cds-CsH_Cds-CbOs + L8: Cds-CsH_Cds-COOs + L8: Cds-CsH_Cds-CdOs + L8: Cds-CsH_Cds-C=SOs + L7: Cds-CsH_Cds-OneDeSs + L8: Cds-CsH_Cds-CtSs + L8: Cds-CsH_Cds-CbSs + L8: Cds-CsH_Cds-COSs + L8: Cds-CsH_Cds-CdSs + L8: Cds-CsH_Cds-C=SSs + L6: Cds-CsH_Cds-TwoDe + L7: Cds-CsH_Cds-CtCt + L7: Cds-CsH_Cds-CtCb + L7: Cds-CsH_Cds-CtCO + L7: Cds-CsH_Cds-CbCb + L7: Cds-CsH_Cds-CbCO + L7: Cds-CsH_Cds-COCO + L7: Cds-CsH_Cds-CdCt + L7: Cds-CsH_Cds-CdCb + L7: Cds-CsH_Cds-CdCO + L7: Cds-CsH_Cds-CtC=S + L7: Cds-CsH_Cds-CbC=S + L7: Cds-CsH_Cds-COC=S + L7: Cds-CsH_Cds-CdCd + L7: Cds-CsH_Cds-CdC=S + L7: Cds-CsH_Cds-C=SC=S + L6: Cds-Cs\O2s/H_Cds-HH-HHCl + L6: Cds-Cs\O2s/H_Cds-HH-HHBr + L6: Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-HF + L6: Cds-Cs\O2s/H_Cds-HH-HFCl + L6: Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-HCl + L6: Cds-Cs\O2s/H_Cds-HH-HFF + L6: Cds-Cs\O2s/H_Cds-HH-HFBr + L6: Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-HBr + L6: Cds-Cs\O2s/H_Cds-HH-HClBr + L6: Cds-Cs\O2s/H_Cds-HH-HClCl + L6: Cds-Cs\O2s/H_Cds-HH-HBrBr + L6: Cds-CsH_Cds-CtH-HBr + L6: Cds-CsH_Cds-CbH-HBr + L7: Cds-CsH_Cds-CbH-indene-HBr + L7: Cds-CsH_Cds-CbH-dihydronaphthalene-HBr + L6: Cds-CsH_Cds-COH-HBr + L6: Cds-CsH_Cds-C=SH-HBr + L6: Cds-CsH_Cds-(CdsH-Cds)_cyc5-HBr + L6: Cds-Cs\O2s/H_Cds-HH-HHF + L6: Cds-CsH_Cds-CtH-HCl + L6: Cds-CsH_Cds-CbH-HCl + L7: Cds-CsH_Cds-CbH-indene-HCl + L7: Cds-CsH_Cds-CbH-dihydronaphthalene-HCl + L6: Cds-CsH_Cds-COH-HCl + L6: Cds-CsH_Cds-C=SH-HCl + L6: Cds-CsH_Cds-(CdsH-Cds)_cyc5-HCl + L6: Cds-CsH_Cds-CtH-HF + L6: Cds-CsH_Cds-CbH-HF + L7: Cds-CsH_Cds-CbH-indene-HF + L7: Cds-CsH_Cds-CbH-dihydronaphthalene-HF + L6: Cds-CsH_Cds-COH-HF + L6: Cds-CsH_Cds-C=SH-HF + L6: Cds-CsH_Cds-(CdsH-Cds)_cyc5-HF + L5: Cds-CsH_Cds-F + L6: Cds-CsH_Cds-OneDeCs-F + L7: Cds-CsH_Cds-CtCs-F + L7: Cds-CsH_Cds-CbCs-F + L8: Cds-CsH_Cds-CbCs-dihydronaphthalene-F + L7: Cds-CsH_Cds-COCs-F + L7: Cds-CsH_Cds-CdCs-F + L7: Cds-CsH_Cds-C=SCs-F + L6: Cds-CsH_Cds-OneDeOs-F + L7: Cds-CsH_Cds-CtOs-F + L7: Cds-CsH_Cds-CbOs-F + L7: Cds-CsH_Cds-COOs-F + L7: Cds-CsH_Cds-CdOs-F + L7: Cds-CsH_Cds-C=SOs-F + L6: Cds-CsH_Cds-OneDeSs-F + L7: Cds-CsH_Cds-CtSs-F + L7: Cds-CsH_Cds-CbSs-F + L7: Cds-CsH_Cds-COSs-F + L7: Cds-CsH_Cds-CdSs-F + L7: Cds-CsH_Cds-C=SSs-F + L6: Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H-HF + L6: Cds-CsH_Cds-(Cd-Cd-Cd)H-HF + L6: Cds-CsH_Cds-Cd(Cd)H-HF + L6: Cds-CsH_Cds-CdH-HF + L6: Cds-CsH_Cds-CtH-FF + L6: Cds-CsH_Cds-CbH-FF + L7: Cds-CsH_Cds-CbH-indene-FF + L7: Cds-CsH_Cds-CbH-dihydronaphthalene-FF + L6: Cds-CsH_Cds-COH-FF + L6: Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H-FF + L6: Cds-CsH_Cds-(Cd-Cd-Cd)H-FF + L6: Cds-CsH_Cds-Cd(Cd)H-FF + L6: Cds-CsH_Cds-CdH-FF + L7: Cds-CsH_Cds-(CdsH-Cds)_cyc5-FF + L6: Cds-CsH_Cds-C=SH-FF + L6: Cds-Cs\O2s/H_Cds-HH-FClBr + L6: Cds-Cs\O2s/H_Cds-HH-FBrBr + L6: Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-FF + L6: Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-FCl + L6: Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-FBr + L6: Cds-CsH_Cds-CtH-FCl + L6: Cds-CsH_Cds-CbH-FCl + L7: Cds-CsH_Cds-CbH-indene-FCl + L7: Cds-CsH_Cds-CbH-dihydronaphthalene-FCl + L6: Cds-CsH_Cds-COH-FCl + L6: Cds-CsH_Cds-C=SH-FCl + L6: Cds-CsH_Cds-(CdsH-Cds)_cyc5-FCl + L6: Cds-Cs\O2s/H_Cds-HH-FClCl + L6: Cds-Cs\O2s/H_Cds-HH-FFF + L6: Cds-Cs\O2s/H_Cds-HH-FFBr + L6: Cds-Cs\O2s/H_Cds-HH-FFCl + L6: Cds-CsH_Cds-CtH-FBr + L6: Cds-CsH_Cds-CbH-FBr + L7: Cds-CsH_Cds-CbH-indene-FBr + L7: Cds-CsH_Cds-CbH-dihydronaphthalene-FBr + L6: Cds-CsH_Cds-COH-FBr + L6: Cds-CsH_Cds-C=SH-FBr + L6: Cds-CsH_Cds-(CdsH-Cds)_cyc5-FBr + L5: Cds-CsH_Cds-Cl + L6: Cds-CsH_Cds-OneDeCs-Cl + L7: Cds-CsH_Cds-CtCs-Cl + L7: Cds-CsH_Cds-CbCs-Cl + L8: Cds-CsH_Cds-CbCs-dihydronaphthalene-Cl + L7: Cds-CsH_Cds-COCs-Cl + L7: Cds-CsH_Cds-CdCs-Cl + L7: Cds-CsH_Cds-C=SCs-Cl + L6: Cds-CsH_Cds-OneDeOs-Cl + L7: Cds-CsH_Cds-CtOs-Cl + L7: Cds-CsH_Cds-CbOs-Cl + L7: Cds-CsH_Cds-COOs-Cl + L7: Cds-CsH_Cds-CdOs-Cl + L7: Cds-CsH_Cds-C=SOs-Cl + L6: Cds-CsH_Cds-OneDeSs-Cl + L7: Cds-CsH_Cds-CtSs-Cl + L7: Cds-CsH_Cds-CbSs-Cl + L7: Cds-CsH_Cds-COSs-Cl + L7: Cds-CsH_Cds-CdSs-Cl + L7: Cds-CsH_Cds-C=SSs-Cl + L6: Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H-HCl + L6: Cds-CsH_Cds-(Cd-Cd-Cd)H-HCl + L6: Cds-CsH_Cds-Cd(Cd)H-HCl + L6: Cds-CsH_Cds-CdH-HCl + L6: Cds-Cs\O2s/H_Cds-HH-ClBrBr + L6: Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-ClCl + L6: Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-ClBr + L6: Cds-CsH_Cds-CtH-ClCl + L6: Cds-CsH_Cds-CbH-ClCl + L7: Cds-CsH_Cds-CbH-indene-ClCl + L7: Cds-CsH_Cds-CbH-dihydronaphthalene-ClCl + L6: Cds-CsH_Cds-COH-ClCl + L6: Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H-ClCl + L6: Cds-CsH_Cds-(Cd-Cd-Cd)H-ClCl + L6: Cds-CsH_Cds-Cd(Cd)H-ClCl + L6: Cds-CsH_Cds-CdH-ClCl + L7: Cds-CsH_Cds-(CdsH-Cds)_cyc5-ClCl + L6: Cds-CsH_Cds-C=SH-ClCl + L6: Cds-CsH_Cds-CtH-ClBr + L6: Cds-CsH_Cds-CbH-ClBr + L7: Cds-CsH_Cds-CbH-indene-ClBr + L7: Cds-CsH_Cds-CbH-dihydronaphthalene-ClBr + L6: Cds-CsH_Cds-COH-ClBr + L6: Cds-CsH_Cds-C=SH-ClBr + L6: Cds-CsH_Cds-(CdsH-Cds)_cyc5-ClBr + L6: Cds-Cs\O2s/H_Cds-HH-ClClCl + L6: Cds-Cs\O2s/H_Cds-HH-ClClBr + L5: Cds-CsH_Cds-Br + L6: Cds-CsH_Cds-CtH-BrBr + L6: Cds-CsH_Cds-CbH-BrBr + L7: Cds-CsH_Cds-CbH-indene-BrBr + L7: Cds-CsH_Cds-CbH-dihydronaphthalene-BrBr + L6: Cds-CsH_Cds-COH-BrBr + L6: Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H-BrBr + L6: Cds-CsH_Cds-(Cd-Cd-Cd)H-BrBr + L6: Cds-CsH_Cds-Cd(Cd)H-BrBr + L6: Cds-CsH_Cds-CdH-BrBr + L7: Cds-CsH_Cds-(CdsH-Cds)_cyc5-BrBr + L6: Cds-CsH_Cds-C=SH-BrBr + L6: Cds-Cs\O2s/H_Cds-HH-BrBrBr + L6: Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6-BrBr + L6: Cds-CsH_Cds-OneDeCs-Br + L7: Cds-CsH_Cds-CtCs-Br + L7: Cds-CsH_Cds-CbCs-Br + L8: Cds-CsH_Cds-CbCs-dihydronaphthalene-Br + L7: Cds-CsH_Cds-COCs-Br + L7: Cds-CsH_Cds-CdCs-Br + L7: Cds-CsH_Cds-C=SCs-Br + L6: Cds-CsH_Cds-OneDeOs-Br + L7: Cds-CsH_Cds-CtOs-Br + L7: Cds-CsH_Cds-CbOs-Br + L7: Cds-CsH_Cds-COOs-Br + L7: Cds-CsH_Cds-CdOs-Br + L7: Cds-CsH_Cds-C=SOs-Br + L6: Cds-CsH_Cds-OneDeSs-Br + L7: Cds-CsH_Cds-CtSs-Br + L7: Cds-CsH_Cds-CbSs-Br + L7: Cds-CsH_Cds-COSs-Br + L7: Cds-CsH_Cds-CdSs-Br + L7: Cds-CsH_Cds-C=SSs-Br + L6: Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H-HBr + L6: Cds-CsH_Cds-(Cd-Cd-Cd)H-HBr + L6: Cds-CsH_Cds-Cd(Cd)H-HBr + L6: Cds-CsH_Cds-CdH-HBr L4: Cds-CsCs_Cds - L5: Cds-CsCs_Cds-HH - L5: Cds-CsCs_Cds-CsH L5: Cds-CsCs_Cds-CsCs - L5: Cds-CsCs_Cds-OsH L5: Cds-CsCs_Cds-OsCs L5: Cds-CsCs_Cds-OsOs - L5: Cds-CsCs_Cds-SsH L5: Cds-CsCs_Cds-SsCs L5: Cds-CsCs_Cds-SsOs L5: Cds-CsCs_Cds-SsSs L5: Cds-CsCs_Cds-OneDe - L6: Cds-CsCs_Cds-OneDeH - L7: Cds-CsCs_Cds-CtH - L7: Cds-CsCs_Cds-CbH - L7: Cds-CsCs_Cds-COH - L7: Cds-CsCs_Cds-CdH - L7: Cds-CsCs_Cds-C=SH L6: Cds-CsCs_Cds-OneDeCs L7: Cds-CsCs_Cds-CtCs L7: Cds-CsCs_Cds-CbCs @@ -17976,6 +46103,12 @@ L7: Cds-CsCs_Cds-COSs L7: Cds-CsCs_Cds-CdSs L7: Cds-CsCs_Cds-C=SSs + L6: Cds-CsCs_Cds-OneDeH + L7: Cds-CsCs_Cds-CtH + L7: Cds-CsCs_Cds-CbH + L7: Cds-CsCs_Cds-COH + L7: Cds-CsCs_Cds-CdH + L7: Cds-CsCs_Cds-C=SH L5: Cds-CsCs_Cds-TwoDe L6: Cds-CsCs_Cds-CtCt L6: Cds-CsCs_Cds-CtCb @@ -17993,203 +46126,83 @@ L6: Cds-CsCs_Cds-CdCd L6: Cds-CsCs_Cds-CdC=S L6: Cds-CsCs_Cds-C=SC=S - L4: Cds-SsH_Cds + L5: Cds-CsCs_Cds-CtH-Br + L5: Cds-CsCs_Cds-CbH-Br + L5: Cds-CsCs_Cds-COH-Br + L5: Cds-CsCs_Cds-CdH-Br + L5: Cds-CsCs_Cds-C=SH-Br + L5: Cds-CsCs_Cds-CtH-F + L5: Cds-CsCs_Cds-CbH-F + L5: Cds-CsCs_Cds-COH-F + L5: Cds-CsCs_Cds-CdH-F + L5: Cds-CsCs_Cds-C=SH-F + L5: Cds-CsCs_Cds-CtH-Cl + L5: Cds-CsCs_Cds-CbH-Cl + L5: Cds-CsCs_Cds-COH-Cl + L5: Cds-CsCs_Cds-CdH-Cl + L5: Cds-CsCs_Cds-C=SH-Cl + L5: Cds-CsCs_Cds-SsH + L5: Cds-CsCs_Cds-SsH-F + L5: Cds-CsCs_Cds-SsH-Cl + L5: Cds-CsCs_Cds-SsH-Br + L5: Cds-CsCs_Cds-CsH + L5: Cds-CsCs_Cds-CsH-F + L5: Cds-CsCs_Cds-CsH-Cl + L5: Cds-CsCs_Cds-CsH-Br + L5: Cds-CsCs_Cds-OsH + L5: Cds-CsCs_Cds-OsH-F + L5: Cds-CsCs_Cds-OsH-Cl + L5: Cds-CsCs_Cds-OsH-Br + L5: Cds-CsCs_Cds-HH + L5: Cds-CsCs_Cds-HH-HF + L5: Cds-CsCs_Cds-HH-HCl + L5: Cds-CsCs_Cds-HH-HBr + L5: Cds-CsCs_Cds-HH-FF + L5: Cds-CsCs_Cds-HH-FCl + L5: Cds-CsCs_Cds-HH-FBr + L5: Cds-CsCs_Cds-HH-ClCl + L5: Cds-CsCs_Cds-HH-ClBr + L5: Cds-CsCs_Cds-HH-BrBr + L4: Cds-Ss/H_or_Val7/Cds + L5: Cds-SsH_Cds + L5: Cds-SsH_Cds-F + L5: Cds-SsH_Cds-Cl + L5: Cds-SsH_Cds-Br L4: Cds-SsCs_Cds L4: Cds-SsSs_Cds - L4: Cds-N3sH_Cds - L4: Cds-OsH_Cds - L5: Cds-OsH_Cds-CsH + L4: Cds-N3s/H_or_Val7/Cds + L5: Cds-N3sH_Cds + L5: Cds-N3sH_Cds-F + L5: Cds-N3sH_Cds-Cl + L5: Cds-N3sH_Cds-Br + L4: Cds-Os/H_or_Val7/Cds + L5: Cds-OsH_Cds + L6: Cds-OsH_Cds-CsH + L6: Cds-OsH_Cds-CsH-HF + L6: Cds-OsH_Cds-CsH-HCl + L6: Cds-OsH_Cds-CsH-HBr + L5: Cds-OsH_Cds-F + L6: Cds-OsH_Cds-CsH-FF + L6: Cds-OsH_Cds-CsH-FCl + L6: Cds-OsH_Cds-CsH-FBr + L5: Cds-OsH_Cds-Cl + L6: Cds-OsH_Cds-CsH-ClCl + L6: Cds-OsH_Cds-CsH-ClBr + L5: Cds-OsH_Cds-Br + L6: Cds-OsH_Cds-CsH-BrBr L4: Cds-OsCs_Cds L4: Cds-OsOs_Cds L4: Cds-OsSs_Cds L4: Cds-OneDe_Cds - L5: Cds-OneDeH_Cds - L6: Cds-CtH_Cds - L7: Cds-CtH_Cds-HH - L7: Cds-CtH_Cds-CsH - L7: Cds-CtH_Cds-CsCs - L7: Cds-CtH_Cds-OsH - L7: Cds-CtH_Cds-OsCs - L7: Cds-CtH_Cds-OsOs - L7: Cds-CtH_Cds-SsH - L7: Cds-CtH_Cds-SsCs - L7: Cds-CtH_Cds-SsOs - L7: Cds-CtH_Cds-SsSs - L7: Cds-CtH_Cds-OneDe - L8: Cds-CtH_Cds-OneDeH - L9: Cds-CtH_Cds-CtH - L9: Cds-CtH_Cds-CbH - L9: Cds-CtH_Cds-COH - L9: Cds-CtH_Cds-CdH - L9: Cds-CtH_Cds-C=SH - L8: Cds-CtH_Cds-OneDeCs - L9: Cds-CtH_Cds-CtCs - L9: Cds-CtH_Cds-CbCs - L9: Cds-CtH_Cds-COCs - L9: Cds-CtH_Cds-CdCs - L9: Cds-CtH_Cds-C=SCs - L8: Cds-CtH_Cds-OneDeOs - L9: Cds-CtH_Cds-CtOs - L9: Cds-CtH_Cds-CbOs - L9: Cds-CtH_Cds-COOs - L9: Cds-CtH_Cds-CdOs - L9: Cds-CtH_Cds-C=SOs - L8: Cds-CtH_Cds-OneDeSs - L9: Cds-CtH_Cds-CtSs - L9: Cds-CtH_Cds-CbSs - L9: Cds-CtH_Cds-COSs - L9: Cds-CtH_Cds-CdSs - L9: Cds-CtH_Cds-C=SSs - L7: Cds-CtH_Cds-TwoDe - L8: Cds-CtH_Cds-CtCt - L8: Cds-CtH_Cds-CtCb - L8: Cds-CtH_Cds-CtCO - L8: Cds-CtH_Cds-CbCb - L8: Cds-CtH_Cds-CbCO - L8: Cds-CtH_Cds-COCO - L8: Cds-CtH_Cds-CdCt - L8: Cds-CtH_Cds-CdCb - L8: Cds-CtH_Cds-CdCO - L8: Cds-CtH_Cds-CtC=S - L8: Cds-CtH_Cds-CbC=S - L8: Cds-CtH_Cds-COC=S - L8: Cds-CtH_Cds-CdCd - L8: Cds-CtH_Cds-CdC=S - L8: Cds-CtH_Cds-C=SC=S - L6: Cds-CbH_Cds - L7: Cds-CbH_Cds-HH - L7: Cds-CbH_Cds-CsH - L7: Cds-CbH_Cds-CsCs - L7: Cds-CbH_Cds-OsH - L7: Cds-CbH_Cds-OsCs - L7: Cds-CbH_Cds-OsOs - L7: Cds-CbH_Cds-SsH - L7: Cds-CbH_Cds-SsCs - L7: Cds-CbH_Cds-SsOs - L7: Cds-CbH_Cds-SsSs - L7: Cds-CbH_Cds-OneDe - L8: Cds-CbH_Cds-OneDeH - L9: Cds-CbH_Cds-CtH - L9: Cds-CbH_Cds-CbH - L9: Cds-CbH_Cds-COH - L9: Cds-CbH_Cds-CdH - L10: Cds-CbH_Cds-Cd(CdCb)H - L9: Cds-CbH_Cds-C=SH - L8: Cds-CbH_Cds-OneDeCs - L9: Cds-CbH_Cds-CtCs - L9: Cds-CbH_Cds-CbCs - L9: Cds-CbH_Cds-COCs - L9: Cds-CbH_Cds-CdCs - L9: Cds-CbH_Cds-C=SCs - L8: Cds-CbH_Cds-OneDeOs - L9: Cds-CbH_Cds-CtOs - L9: Cds-CbH_Cds-CbOs - L9: Cds-CbH_Cds-COOs - L9: Cds-CbH_Cds-CdOs - L9: Cds-CbH_Cds-C=SOs - L8: Cds-CbH_Cds-OneDeSs - L9: Cds-CbH_Cds-CtSs - L9: Cds-CbH_Cds-CbSs - L9: Cds-CbH_Cds-COSs - L9: Cds-CbH_Cds-CdSs - L9: Cds-CbH_Cds-C=SSs - L7: Cds-CbH_Cds-TwoDe - L8: Cds-CbH_Cds-CtCt - L8: Cds-CbH_Cds-CtCb - L8: Cds-CbH_Cds-CtCO - L8: Cds-CbH_Cds-CbCb - L8: Cds-CbH_Cds-CbCO - L8: Cds-CbH_Cds-COCO - L8: Cds-CbH_Cds-CdCt - L8: Cds-CbH_Cds-CdCb - L8: Cds-CbH_Cds-CdCO - L8: Cds-CbH_Cds-CtC=S - L8: Cds-CbH_Cds-CbC=S - L8: Cds-CbH_Cds-COC=S - L8: Cds-CbH_Cds-CdCd - L8: Cds-CbH_Cds-CdC=S - L8: Cds-CbH_Cds-C=SC=S - L6: Cds-COH_Cds - L6: Cds-CdH_Cds - L7: Cds-CdH_Cds-HH - L7: Cds-CdH_Cds-CsH - L8: Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6 - L8: Cds-CdH_Cds-(CsH-Cds)_cyc5 - L7: Cds-CdH_Cds-CsCs - L7: Cds-CdH_Cds-OsH - L7: Cds-CdH_Cds-OsCs - L7: Cds-CdH_Cds-OsOs - L7: Cds-CdH_Cds-SsH - L7: Cds-CdH_Cds-SsCs - L7: Cds-CdH_Cds-SsOs - L7: Cds-CdH_Cds-SsSs - L7: Cds-CdH_Cds-OneDe - L8: Cds-CdH_Cds-OneDeH - L9: Cds-CdH_Cds-CtH - L9: Cds-CdH_Cds-CbH - L10: Cds(CdCb)-CdH_Cds-CbH_cycle - L10: Cds-CdH_Cds-Cb(Cb)H_cycle - L9: Cds-CdH_Cds-COH - L9: Cds-CdH_Cds-CdH - L10: Cds-CdH_Cds-CdH_cyc5_1 - L10: Cds-CdH_Cds-CdH_cyc5_2 - L9: Cds-CdH_Cds-C=SH - L8: Cds-CdH_Cds-OneDeCs - L9: Cds-CdH_Cds-CtCs - L9: Cds-CdH_Cds-CbCs - L9: Cds-CdH_Cds-COCs - L9: Cds-CdH_Cds-CdCs - L9: Cds-CdH_Cds-C=SCs - L8: Cds-CdH_Cds-OneDeOs - L9: Cds-CdH_Cds-CtOs - L9: Cds-CdH_Cds-CbOs - L9: Cds-CdH_Cds-COOs - L9: Cds-CdH_Cds-CdOs - L9: Cds-CdH_Cds-C=SOs - L8: Cds-CdH_Cds-OneDeSs - L9: Cds-CdH_Cds-CtSs - L9: Cds-CdH_Cds-CbSs - L9: Cds-CdH_Cds-COSs - L9: Cds-CdH_Cds-CdSs - L9: Cds-CdH_Cds-C=SSs - L8: Cds-CdH_Cds-TwoDe - L9: Cds-CdH_Cds-CtCt - L9: Cds-CdH_Cds-CtCb - L9: Cds-CdH_Cds-CtCO - L9: Cds-CdH_Cds-CbCb - L9: Cds-CdH_Cds-CbCO - L9: Cds-CdH_Cds-COCO - L9: Cds-CdH_Cds-CdCt - L9: Cds-CdH_Cds-CdCb - L9: Cds-CdH_Cds-CdCO - L9: Cds-CdH_Cds-CtC=S - L9: Cds-CdH_Cds-CbC=S - L9: Cds-CdH_Cds-COC=S - L9: Cds-CdH_Cds-CdCd - L10: Cds-CdH_Cds-CdCd_cyc6 - L11: Cds-CdH_Cds-CdCd_cyc6_cyc5 - L9: Cds-CdH_Cds-CdC=S - L9: Cds-CdH_Cds-C=SC=S - L6: Cds-C=SH_Cds L5: Cds-OneDeCs_Cds L6: Cds-CtCs_Cds - L7: Cds-CtCs_Cds-HH - L7: Cds-CtCs_Cds-CsH L7: Cds-CtCs_Cds-CsCs - L7: Cds-CtCs_Cds-OsH L7: Cds-CtCs_Cds-OsCs L7: Cds-CtCs_Cds-OsOs - L7: Cds-CtCs_Cds-SsH L7: Cds-CtCs_Cds-SsCs L7: Cds-CtCs_Cds-SsOs L7: Cds-CtCs_Cds-SsSs L7: Cds-CtCs_Cds-OneDe - L8: Cds-CtCs_Cds-OneDeH - L9: Cds-CtCs_Cds-CtH - L9: Cds-CtCs_Cds-CbH - L9: Cds-CtCs_Cds-COH - L9: Cds-CtCs_Cds-CdH - L9: Cds-CtCs_Cds-C=SH L8: Cds-CtCs_Cds-OneDeCs L9: Cds-CtCs_Cds-CtCs L9: Cds-CtCs_Cds-CbCs @@ -18208,6 +46221,12 @@ L9: Cds-CtCs_Cds-COSs L9: Cds-CtCs_Cds-CdSs L9: Cds-CtCs_Cds-C=SSs + L8: Cds-CtCs_Cds-OneDeH + L9: Cds-CtCs_Cds-CtH + L9: Cds-CtCs_Cds-CbH + L9: Cds-CtCs_Cds-COH + L9: Cds-CtCs_Cds-CdH + L9: Cds-CtCs_Cds-C=SH L7: Cds-CtCs_Cds-TwoDe L8: Cds-CtCs_Cds-CtCt L8: Cds-CtCs_Cds-CtCb @@ -18224,24 +46243,51 @@ L8: Cds-CtCs_Cds-CdCd L8: Cds-CtCs_Cds-CdC=S L8: Cds-CtCs_Cds-C=SC=S + L7: Cds-CtCs_Cds-SsH + L7: Cds-CtCs_Cds-SsH-F + L7: Cds-CtCs_Cds-SsH-Cl + L7: Cds-CtCs_Cds-SsH-Br + L7: Cds-CtCs_Cds-CtH-F + L7: Cds-CtCs_Cds-CbH-F + L7: Cds-CtCs_Cds-COH-F + L7: Cds-CtCs_Cds-CdH-F + L7: Cds-CtCs_Cds-C=SH-F + L7: Cds-CtCs_Cds-CtH-Cl + L7: Cds-CtCs_Cds-CbH-Cl + L7: Cds-CtCs_Cds-COH-Cl + L7: Cds-CtCs_Cds-CdH-Cl + L7: Cds-CtCs_Cds-C=SH-Cl + L7: Cds-CtCs_Cds-CtH-Br + L7: Cds-CtCs_Cds-CbH-Br + L7: Cds-CtCs_Cds-COH-Br + L7: Cds-CtCs_Cds-CdH-Br + L7: Cds-CtCs_Cds-C=SH-Br + L7: Cds-CtCs_Cds-HH + L7: Cds-CtCs_Cds-HH-HF + L7: Cds-CtCs_Cds-HH-HCl + L7: Cds-CtCs_Cds-HH-HBr + L7: Cds-CtCs_Cds-HH-FF + L7: Cds-CtCs_Cds-HH-FCl + L7: Cds-CtCs_Cds-HH-FBr + L7: Cds-CtCs_Cds-HH-ClCl + L7: Cds-CtCs_Cds-HH-ClBr + L7: Cds-CtCs_Cds-HH-BrBr + L7: Cds-CtCs_Cds-CsH + L7: Cds-CtCs_Cds-CsH-F + L7: Cds-CtCs_Cds-CsH-Cl + L7: Cds-CtCs_Cds-CsH-Br + L7: Cds-CtCs_Cds-OsH + L7: Cds-CtCs_Cds-OsH-F + L7: Cds-CtCs_Cds-OsH-Cl + L7: Cds-CtCs_Cds-OsH-Br L6: Cds-CbCs_Cds - L7: Cds-CbCs_Cds-HH - L7: Cds-CbCs_Cds-CsH L7: Cds-CbCs_Cds-CsCs - L7: Cds-CbCs_Cds-OsH L7: Cds-CbCs_Cds-OsCs L7: Cds-CbCs_Cds-OsOs - L7: Cds-CbCs_Cds-SsH L7: Cds-CbCs_Cds-SsCs L7: Cds-CbCs_Cds-SsOs L7: Cds-CbCs_Cds-SsSs L7: Cds-CbCs_Cds-OneDe - L8: Cds-CbCs_Cds-OneDeH - L9: Cds-CbCs_Cds-CtH - L9: Cds-CbCs_Cds-CbH - L9: Cds-CbCs_Cds-COH - L9: Cds-CbCs_Cds-CdH - L9: Cds-CbCs_Cds-C=SH L8: Cds-CbCs_Cds-OneDeCs L9: Cds-CbCs_Cds-CtCs L9: Cds-CbCs_Cds-CbCs @@ -18260,6 +46306,12 @@ L9: Cds-CbCs_Cds-COSs L9: Cds-CbCs_Cds-CdSs L9: Cds-CbCs_Cds-C=SSs + L8: Cds-CbCs_Cds-OneDeH + L9: Cds-CbCs_Cds-CtH + L9: Cds-CbCs_Cds-CbH + L9: Cds-CbCs_Cds-COH + L9: Cds-CbCs_Cds-CdH + L9: Cds-CbCs_Cds-C=SH L7: Cds-CbCs_Cds-TwoDe L8: Cds-CbCs_Cds-CtCt L8: Cds-CbCs_Cds-CtCb @@ -18276,26 +46328,81 @@ L8: Cds-CbCs_Cds-CdCd L8: Cds-CbCs_Cds-CdC=S L8: Cds-CbCs_Cds-C=SC=S + L7: Cds-CbCs_Cds-CtH-F + L7: Cds-CbCs_Cds-CbH-F + L7: Cds-CbCs_Cds-COH-F + L7: Cds-CbCs_Cds-CdH-F + L7: Cds-CbCs_Cds-C=SH-F + L7: Cds-CbCs_Cds-CtH-Cl + L7: Cds-CbCs_Cds-CbH-Cl + L7: Cds-CbCs_Cds-COH-Cl + L7: Cds-CbCs_Cds-CdH-Cl + L7: Cds-CbCs_Cds-C=SH-Cl + L7: Cds-CbCs_Cds-CtH-Br + L7: Cds-CbCs_Cds-CbH-Br + L7: Cds-CbCs_Cds-COH-Br + L7: Cds-CbCs_Cds-CdH-Br + L7: Cds-CbCs_Cds-C=SH-Br + L7: Cds-CbCs_Cds-CsH + L7: Cds-CbCs_Cds-CsH-F + L7: Cds-CbCs_Cds-CsH-Cl + L7: Cds-CbCs_Cds-CsH-Br + L7: Cds-CbCs_Cds-OsH + L7: Cds-CbCs_Cds-OsH-F + L7: Cds-CbCs_Cds-OsH-Cl + L7: Cds-CbCs_Cds-OsH-Br + L7: Cds-CbCs_Cds-SsH + L7: Cds-CbCs_Cds-SsH-F + L7: Cds-CbCs_Cds-SsH-Cl + L7: Cds-CbCs_Cds-SsH-Br + L7: Cds-CbCs_Cds-HH + L7: Cds-CbCs_Cds-HH-HF + L7: Cds-CbCs_Cds-HH-HCl + L7: Cds-CbCs_Cds-HH-HBr + L7: Cds-CbCs_Cds-HH-FF + L7: Cds-CbCs_Cds-HH-FCl + L7: Cds-CbCs_Cds-HH-FBr + L7: Cds-CbCs_Cds-HH-ClCl + L7: Cds-CbCs_Cds-HH-ClBr + L7: Cds-CbCs_Cds-HH-BrBr L6: Cds-COCs_Cds L6: Cds-CdCs_Cds - L7: Cds-CdCs_Cds-HH - L7: Cds-CdCs_Cds-CsH L7: Cds-CdCs_Cds-CsCs - L7: Cds-CdCs_Cds-OsH L7: Cds-CdCs_Cds-OsCs L7: Cds-CdCs_Cds-OsOs - L7: Cds-CdCs_Cds-SsH L7: Cds-CdCs_Cds-SsCs L7: Cds-CdCs_Cds-SsOs L7: Cds-CdCs_Cds-SsSs L7: Cds-CdCs_Cds-OneDe - L8: Cds-CdCs_Cds-OneDeH - L9: Cds-CdCs_Cds-CtH - L9: Cds-CdCs_Cds-CbH - L9: Cds-CdCs_Cds-COH - L9: Cds-CdCs_Cds-(Cd-Cd-Cd)H - L9: Cds-CdCs_Cds-CdH - L9: Cds-CdCs_Cds-C=SH + L8: Cds-CdCs_Cds-OneDe/H_or_Val7/ + L9: Cds-CdCs_Cds-OneDeH + L10: Cds-CdCs_Cds-CtH + L10: Cds-CdCs_Cds-CbH + L10: Cds-CdCs_Cds-COH + L10: Cds-CdCs_Cds-(Cd-Cd-Cd)H + L10: Cds-CdCs_Cds-CdH + L10: Cds-CdCs_Cds-C=SH + L9: Cds-CdCs_Cds-OneDeH-F + L10: Cds-CdCs_Cds-CtH-F + L10: Cds-CdCs_Cds-CbH-F + L10: Cds-CdCs_Cds-COH-F + L10: Cds-CdCs_Cds-(Cd-Cd-Cd)H-F + L10: Cds-CdCs_Cds-CdH-F + L10: Cds-CdCs_Cds-C=SH-F + L9: Cds-CdCs_Cds-OneDeH-Cl + L10: Cds-CdCs_Cds-CtH-Cl + L10: Cds-CdCs_Cds-CbH-Cl + L10: Cds-CdCs_Cds-COH-Cl + L10: Cds-CdCs_Cds-(Cd-Cd-Cd)H-Cl + L10: Cds-CdCs_Cds-CdH-Cl + L10: Cds-CdCs_Cds-C=SH-Cl + L9: Cds-CdCs_Cds-OneDeH-Br + L10: Cds-CdCs_Cds-CtH-Br + L10: Cds-CdCs_Cds-CbH-Br + L10: Cds-CdCs_Cds-COH-Br + L10: Cds-CdCs_Cds-(Cd-Cd-Cd)H-Br + L10: Cds-CdCs_Cds-CdH-Br + L10: Cds-CdCs_Cds-C=SH-Br L8: Cds-CdCs_Cds-OneDeCs L9: Cds-CdCs_Cds-CtCs L9: Cds-CdCs_Cds-CbCs @@ -18330,6 +46437,28 @@ L9: Cds-CdCs_Cds-CdCd L9: Cds-CdCs_Cds-CdC=S L9: Cds-CdCs_Cds-C=SC=S + L7: Cds-CdCs_Cds-CsH + L7: Cds-CdCs_Cds-CsH-F + L7: Cds-CdCs_Cds-CsH-Cl + L7: Cds-CdCs_Cds-CsH-Br + L7: Cds-CdCs_Cds-OsH + L7: Cds-CdCs_Cds-OsH-F + L7: Cds-CdCs_Cds-OsH-Cl + L7: Cds-CdCs_Cds-OsH-Br + L7: Cds-CdCs_Cds-SsH + L7: Cds-CdCs_Cds-SsH-F + L7: Cds-CdCs_Cds-SsH-Cl + L7: Cds-CdCs_Cds-SsH-Br + L7: Cds-CdCs_Cds-HH + L7: Cds-CdCs_Cds-HH-HF + L7: Cds-CdCs_Cds-HH-HCl + L7: Cds-CdCs_Cds-HH-HBr + L7: Cds-CdCs_Cds-HH-FF + L7: Cds-CdCs_Cds-HH-FCl + L7: Cds-CdCs_Cds-HH-FBr + L7: Cds-CdCs_Cds-HH-ClCl + L7: Cds-CdCs_Cds-HH-ClBr + L7: Cds-CdCs_Cds-HH-BrBr L6: Cds-C=SCs_Cds L5: Cds-OneDeSs_Cds L6: Cds-CtSs_Cds @@ -18343,25 +46472,240 @@ L6: Cds-COOs_Cds L6: Cds-CdOs_Cds L6: Cds-C=SOs_Cds + L5: Cds-OneDeH_Cds + L6: Cds-CtH_Cds + L7: Cds-CtH_Cds-HH + L7: Cds-CtH_Cds-CsH + L7: Cds-CtH_Cds-CsCs + L7: Cds-CtH_Cds-OsH + L7: Cds-CtH_Cds-OsCs + L7: Cds-CtH_Cds-OsOs + L7: Cds-CtH_Cds-SsH + L7: Cds-CtH_Cds-SsCs + L7: Cds-CtH_Cds-SsOs + L7: Cds-CtH_Cds-SsSs + L7: Cds-CtH_Cds-OneDe + L8: Cds-CtH_Cds-OneDeH + L9: Cds-CtH_Cds-CtH + L9: Cds-CtH_Cds-CbH + L9: Cds-CtH_Cds-COH + L9: Cds-CtH_Cds-CdH + L9: Cds-CtH_Cds-C=SH + L8: Cds-CtH_Cds-OneDeCs + L9: Cds-CtH_Cds-CtCs + L9: Cds-CtH_Cds-CbCs + L9: Cds-CtH_Cds-COCs + L9: Cds-CtH_Cds-CdCs + L9: Cds-CtH_Cds-C=SCs + L8: Cds-CtH_Cds-OneDeOs + L9: Cds-CtH_Cds-CtOs + L9: Cds-CtH_Cds-CbOs + L9: Cds-CtH_Cds-COOs + L9: Cds-CtH_Cds-CdOs + L9: Cds-CtH_Cds-C=SOs + L8: Cds-CtH_Cds-OneDeSs + L9: Cds-CtH_Cds-CtSs + L9: Cds-CtH_Cds-CbSs + L9: Cds-CtH_Cds-COSs + L9: Cds-CtH_Cds-CdSs + L9: Cds-CtH_Cds-C=SSs + L7: Cds-CtH_Cds-TwoDe + L8: Cds-CtH_Cds-CtCt + L8: Cds-CtH_Cds-CtCb + L8: Cds-CtH_Cds-CtCO + L8: Cds-CtH_Cds-CbCb + L8: Cds-CtH_Cds-CbCO + L8: Cds-CtH_Cds-COCO + L8: Cds-CtH_Cds-CdCt + L8: Cds-CtH_Cds-CdCb + L8: Cds-CtH_Cds-CdCO + L8: Cds-CtH_Cds-CtC=S + L8: Cds-CtH_Cds-CbC=S + L8: Cds-CtH_Cds-COC=S + L8: Cds-CtH_Cds-CdCd + L8: Cds-CtH_Cds-CdC=S + L8: Cds-CtH_Cds-C=SC=S + L7: Cds-CtH_Cds-CtH-HF + L7: Cds-CtH_Cds-CbH-HF + L7: Cds-CtH_Cds-COH-HF + L7: Cds-CtH_Cds-C=SH-HF + L7: Cds-CtH_Cds-CtH-HBr + L7: Cds-CtH_Cds-CbH-HBr + L7: Cds-CtH_Cds-COH-HBr + L7: Cds-CtH_Cds-C=SH-HBr + L7: Cds-CtH_Cds-CtH-HCl + L7: Cds-CtH_Cds-CbH-HCl + L7: Cds-CtH_Cds-COH-HCl + L7: Cds-CtH_Cds-C=SH-HCl + L6: Cds-CbH_Cds + L7: Cds-CbH_Cds-HH + L7: Cds-CbH_Cds-CsH + L7: Cds-CbH_Cds-CsCs + L7: Cds-CbH_Cds-OsH + L7: Cds-CbH_Cds-OsCs + L7: Cds-CbH_Cds-OsOs + L7: Cds-CbH_Cds-SsH + L7: Cds-CbH_Cds-SsCs + L7: Cds-CbH_Cds-SsOs + L7: Cds-CbH_Cds-SsSs + L7: Cds-CbH_Cds-OneDe + L8: Cds-CbH_Cds-OneDeH + L9: Cds-CbH_Cds-CtH + L9: Cds-CbH_Cds-CbH + L9: Cds-CbH_Cds-COH + L9: Cds-CbH_Cds-CdH + L10: Cds-CbH_Cds-Cd(CdCb)H + L9: Cds-CbH_Cds-C=SH + L8: Cds-CbH_Cds-OneDeCs + L9: Cds-CbH_Cds-CtCs + L9: Cds-CbH_Cds-CbCs + L9: Cds-CbH_Cds-COCs + L9: Cds-CbH_Cds-CdCs + L9: Cds-CbH_Cds-C=SCs + L8: Cds-CbH_Cds-OneDeOs + L9: Cds-CbH_Cds-CtOs + L9: Cds-CbH_Cds-CbOs + L9: Cds-CbH_Cds-COOs + L9: Cds-CbH_Cds-CdOs + L9: Cds-CbH_Cds-C=SOs + L8: Cds-CbH_Cds-OneDeSs + L9: Cds-CbH_Cds-CtSs + L9: Cds-CbH_Cds-CbSs + L9: Cds-CbH_Cds-COSs + L9: Cds-CbH_Cds-CdSs + L9: Cds-CbH_Cds-C=SSs + L7: Cds-CbH_Cds-TwoDe + L8: Cds-CbH_Cds-CtCt + L8: Cds-CbH_Cds-CtCb + L8: Cds-CbH_Cds-CtCO + L8: Cds-CbH_Cds-CbCb + L8: Cds-CbH_Cds-CbCO + L8: Cds-CbH_Cds-COCO + L8: Cds-CbH_Cds-CdCt + L8: Cds-CbH_Cds-CdCb + L8: Cds-CbH_Cds-CdCO + L8: Cds-CbH_Cds-CtC=S + L8: Cds-CbH_Cds-CbC=S + L8: Cds-CbH_Cds-COC=S + L8: Cds-CbH_Cds-CdCd + L8: Cds-CbH_Cds-CdC=S + L8: Cds-CbH_Cds-C=SC=S + L7: Cds-CbH_Cds-CtH-HCl + L7: Cds-CbH_Cds-CbH-HCl + L7: Cds-CbH_Cds-COH-HCl + L7: Cds-CbH_Cds-C=SH-HCl + L7: Cds-CbH_Cds-CtH-HBr + L7: Cds-CbH_Cds-CbH-HBr + L7: Cds-CbH_Cds-COH-HBr + L7: Cds-CbH_Cds-C=SH-HBr + L7: Cds-CbH_Cds-CtH-HF + L7: Cds-CbH_Cds-CbH-HF + L7: Cds-CbH_Cds-COH-HF + L7: Cds-CbH_Cds-C=SH-HF + L6: Cds-COH_Cds + L6: Cds-CdH_Cds + L7: Cds-CdH_Cds-HH + L7: Cds-CdH_Cds-CsH + L8: Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6 + L8: Cds-CdH_Cds-(CsH-Cds)_cyc5 + L7: Cds-CdH_Cds-CsCs + L7: Cds-CdH_Cds-OsH + L7: Cds-CdH_Cds-OsCs + L7: Cds-CdH_Cds-OsOs + L7: Cds-CdH_Cds-SsH + L7: Cds-CdH_Cds-SsCs + L7: Cds-CdH_Cds-SsOs + L7: Cds-CdH_Cds-SsSs + L7: Cds-CdH_Cds-OneDe + L8: Cds-CdH_Cds-OneDeH + L9: Cds-CdH_Cds-CtH + L9: Cds-CdH_Cds-CbH + L10: Cds(CdCb)-CdH_Cds-CbH_cycle + L10: Cds-CdH_Cds-Cb(Cb)H_cycle + L9: Cds-CdH_Cds-COH + L9: Cds-CdH_Cds-CdH + L10: Cds-CdH_Cds-CdH_cyc5_1 + L10: Cds-CdH_Cds-CdH_cyc5_2 + L9: Cds-CdH_Cds-C=SH + L8: Cds-CdH_Cds-OneDeH-HF + L9: Cds-CdH_Cds-CtH-HF + L9: Cds-CdH_Cds-CbH-HF + L10: Cds(CdCb)-CdH_Cds-CbH_cycle-HF + L10: Cds-CdH_Cds-Cb(Cb)H_cycle-HF + L9: Cds-CdH_Cds-COH-HF + L9: Cds-CdH_Cds-CdH-HF + L10: Cds-CdH_Cds-CdH_cyc5_2-HF + L9: Cds-CdH_Cds-C=SH-HF + L8: Cds-CdH_Cds-OneDeH-HCl + L9: Cds-CdH_Cds-CtH-HCl + L9: Cds-CdH_Cds-CbH-HCl + L10: Cds(CdCb)-CdH_Cds-CbH_cycle-HCl + L10: Cds-CdH_Cds-Cb(Cb)H_cycle-HCl + L9: Cds-CdH_Cds-COH-HCl + L9: Cds-CdH_Cds-CdH-HCl + L10: Cds-CdH_Cds-CdH_cyc5_2-HCl + L9: Cds-CdH_Cds-C=SH-HCl + L8: Cds-CdH_Cds-OneDeH-HBr + L9: Cds-CdH_Cds-CtH-HBr + L9: Cds-CdH_Cds-CbH-HBr + L10: Cds(CdCb)-CdH_Cds-CbH_cycle-HBr + L10: Cds-CdH_Cds-Cb(Cb)H_cycle-HBr + L9: Cds-CdH_Cds-COH-HBr + L9: Cds-CdH_Cds-CdH-HBr + L10: Cds-CdH_Cds-CdH_cyc5_2-HBr + L9: Cds-CdH_Cds-C=SH-HBr + L8: Cds-CdH_Cds-OneDeCs + L9: Cds-CdH_Cds-CtCs + L9: Cds-CdH_Cds-CbCs + L9: Cds-CdH_Cds-COCs + L9: Cds-CdH_Cds-CdCs + L9: Cds-CdH_Cds-C=SCs + L8: Cds-CdH_Cds-OneDeOs + L9: Cds-CdH_Cds-CtOs + L9: Cds-CdH_Cds-CbOs + L9: Cds-CdH_Cds-COOs + L9: Cds-CdH_Cds-CdOs + L9: Cds-CdH_Cds-C=SOs + L8: Cds-CdH_Cds-OneDeSs + L9: Cds-CdH_Cds-CtSs + L9: Cds-CdH_Cds-CbSs + L9: Cds-CdH_Cds-COSs + L9: Cds-CdH_Cds-CdSs + L9: Cds-CdH_Cds-C=SSs + L8: Cds-CdH_Cds-TwoDe + L9: Cds-CdH_Cds-CtCt + L9: Cds-CdH_Cds-CtCb + L9: Cds-CdH_Cds-CtCO + L9: Cds-CdH_Cds-CbCb + L9: Cds-CdH_Cds-CbCO + L9: Cds-CdH_Cds-COCO + L9: Cds-CdH_Cds-CdCt + L9: Cds-CdH_Cds-CdCb + L9: Cds-CdH_Cds-CdCO + L9: Cds-CdH_Cds-CtC=S + L9: Cds-CdH_Cds-CbC=S + L9: Cds-CdH_Cds-COC=S + L9: Cds-CdH_Cds-CdCd + L10: Cds-CdH_Cds-CdCd_cyc6 + L11: Cds-CdH_Cds-CdCd_cyc6_cyc5 + L9: Cds-CdH_Cds-CdC=S + L9: Cds-CdH_Cds-C=SC=S + L7: Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-HF + L7: Cds-CdH_Cds-(CsH-Cds)_cyc5-HF + L7: Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-HCl + L7: Cds-CdH_Cds-(CsH-Cds)_cyc5-HCl + L7: Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-HBr + L7: Cds-CdH_Cds-(CsH-Cds)_cyc5-HBr + L6: Cds-C=SH_Cds L4: Cds-TwoDe_Cds L5: Cds-CtCt_Cds - L6: Cds-CtCt_Cds-HH - L6: Cds-CtCt_Cds-CsH L6: Cds-CtCt_Cds-CsCs - L6: Cds-CtCt_Cds-OsH L6: Cds-CtCt_Cds-OsCs L6: Cds-CtCt_Cds-OsOs - L6: Cds-CtCt_Cds-SsH L6: Cds-CtCt_Cds-SsCs L6: Cds-CtCt_Cds-SsOs L6: Cds-CtCt_Cds-SsSs L6: Cds-CtCt_Cds-OneDe - L7: Cds-CtCt_Cds-OneDeH - L8: Cds-CtCt_Cds-CtH - L8: Cds-CtCt_Cds-CbH - L8: Cds-CtCt_Cds-COH - L8: Cds-CtCt_Cds-CdH - L8: Cds-CtCt_Cds-C=SH L7: Cds-CtCt_Cds-OneDeCs L8: Cds-CtCt_Cds-CtCs L8: Cds-CtCt_Cds-CbCs @@ -18380,6 +46724,12 @@ L8: Cds-CtCt_Cds-COSs L8: Cds-CtCt_Cds-CdSs L8: Cds-CtCt_Cds-C=SSs + L7: Cds-CtCt_Cds-OneDeH + L8: Cds-CtCt_Cds-CtH + L8: Cds-CtCt_Cds-CbH + L8: Cds-CtCt_Cds-COH + L8: Cds-CtCt_Cds-CdH + L8: Cds-CtCt_Cds-C=SH L6: Cds-CtCt_Cds-TwoDe L7: Cds-CtCt_Cds-CtCt L7: Cds-CtCt_Cds-CtCb @@ -18396,29 +46746,56 @@ L7: Cds-CtCt_Cds-CdCd L7: Cds-CtCt_Cds-CdC=S L7: Cds-CtCt_Cds-C=SC=S + L6: Cds-CtCt_Cds-HH + L6: Cds-CtCt_Cds-HH-HF + L6: Cds-CtCt_Cds-HH-HCl + L6: Cds-CtCt_Cds-HH-HBr + L6: Cds-CtCt_Cds-HH-FF + L6: Cds-CtCt_Cds-HH-FCl + L6: Cds-CtCt_Cds-HH-FBr + L6: Cds-CtCt_Cds-HH-ClCl + L6: Cds-CtCt_Cds-HH-ClBr + L6: Cds-CtCt_Cds-HH-BrBr + L6: Cds-CtCt_Cds-CtH-Cl + L6: Cds-CtCt_Cds-CbH-Cl + L6: Cds-CtCt_Cds-COH-Cl + L6: Cds-CtCt_Cds-CdH-Cl + L6: Cds-CtCt_Cds-C=SH-Cl + L6: Cds-CtCt_Cds-CtH-Br + L6: Cds-CtCt_Cds-CbH-Br + L6: Cds-CtCt_Cds-COH-Br + L6: Cds-CtCt_Cds-CdH-Br + L6: Cds-CtCt_Cds-C=SH-Br + L6: Cds-CtCt_Cds-CsH + L6: Cds-CtCt_Cds-CsH-F + L6: Cds-CtCt_Cds-CsH-Cl + L6: Cds-CtCt_Cds-CsH-Br + L6: Cds-CtCt_Cds-OsH + L6: Cds-CtCt_Cds-OsH-F + L6: Cds-CtCt_Cds-OsH-Cl + L6: Cds-CtCt_Cds-OsH-Br + L6: Cds-CtCt_Cds-SsH + L6: Cds-CtCt_Cds-SsH-F + L6: Cds-CtCt_Cds-SsH-Cl + L6: Cds-CtCt_Cds-SsH-Br + L6: Cds-CtCt_Cds-CtH-F + L6: Cds-CtCt_Cds-CbH-F + L6: Cds-CtCt_Cds-COH-F + L6: Cds-CtCt_Cds-CdH-F + L6: Cds-CtCt_Cds-C=SH-F L5: Cds-CtCb_Cds L5: Cds-CtCO_Cds L5: Cds-CbCb_Cds L5: Cds-CbCO_Cds L5: Cds-COCO_Cds L5: Cds-CdCt_Cds - L6: Cds-CdCt_Cds-HH - L6: Cds-CdCt_Cds-CsH L6: Cds-CdCt_Cds-CsCs - L6: Cds-CdCt_Cds-OsH L6: Cds-CdCt_Cds-OsCs L6: Cds-CdCt_Cds-OsOs - L6: Cds-CdCt_Cds-SsH L6: Cds-CdCt_Cds-SsCs L6: Cds-CdCt_Cds-SsOs L6: Cds-CdCt_Cds-SsSs L6: Cds-CdCt_Cds-OneDe - L7: Cds-CdCt_Cds-OneDeH - L8: Cds-CdCt_Cds-CtH - L8: Cds-CdCt_Cds-CbH - L8: Cds-CdCt_Cds-COH - L8: Cds-CdCt_Cds-CdH - L8: Cds-CdCt_Cds-C=SH L7: Cds-CdCt_Cds-OneDeCs L8: Cds-CdCt_Cds-CtCs L8: Cds-CdCt_Cds-CbCs @@ -18437,6 +46814,12 @@ L8: Cds-CdCt_Cds-COSs L8: Cds-CdCt_Cds-CdSs L8: Cds-CdCt_Cds-C=SSs + L7: Cds-CdCt_Cds-OneDeH + L8: Cds-CdCt_Cds-CtH + L8: Cds-CdCt_Cds-CbH + L8: Cds-CdCt_Cds-COH + L8: Cds-CdCt_Cds-CdH + L8: Cds-CdCt_Cds-C=SH L6: Cds-CdCt_Cds-TwoDe L7: Cds-CdCt_Cds-CtCt L7: Cds-CdCt_Cds-CtCb @@ -18453,29 +46836,56 @@ L7: Cds-CdCt_Cds-CdCd L7: Cds-CdCt_Cds-CdC=S L7: Cds-CdCt_Cds-C=SC=S + L6: Cds-CdCt_Cds-CtH-F + L6: Cds-CdCt_Cds-CbH-F + L6: Cds-CdCt_Cds-COH-F + L6: Cds-CdCt_Cds-CdH-F + L6: Cds-CdCt_Cds-C=SH-F + L6: Cds-CdCt_Cds-CtH-Cl + L6: Cds-CdCt_Cds-CbH-Cl + L6: Cds-CdCt_Cds-COH-Cl + L6: Cds-CdCt_Cds-CdH-Cl + L6: Cds-CdCt_Cds-C=SH-Cl + L6: Cds-CdCt_Cds-CtH-Br + L6: Cds-CdCt_Cds-CbH-Br + L6: Cds-CdCt_Cds-COH-Br + L6: Cds-CdCt_Cds-CdH-Br + L6: Cds-CdCt_Cds-C=SH-Br + L6: Cds-CdCt_Cds-CsH + L6: Cds-CdCt_Cds-CsH-F + L6: Cds-CdCt_Cds-CsH-Cl + L6: Cds-CdCt_Cds-CsH-Br + L6: Cds-CdCt_Cds-OsH + L6: Cds-CdCt_Cds-OsH-F + L6: Cds-CdCt_Cds-OsH-Cl + L6: Cds-CdCt_Cds-OsH-Br + L6: Cds-CdCt_Cds-SsH + L6: Cds-CdCt_Cds-SsH-F + L6: Cds-CdCt_Cds-SsH-Cl + L6: Cds-CdCt_Cds-SsH-Br + L6: Cds-CdCt_Cds-HH + L6: Cds-CdCt_Cds-HH-HF + L6: Cds-CdCt_Cds-HH-HCl + L6: Cds-CdCt_Cds-HH-HBr + L6: Cds-CdCt_Cds-HH-FF + L6: Cds-CdCt_Cds-HH-FCl + L6: Cds-CdCt_Cds-HH-FBr + L6: Cds-CdCt_Cds-HH-ClCl + L6: Cds-CdCt_Cds-HH-ClBr + L6: Cds-CdCt_Cds-HH-BrBr L5: Cds-CdCb_Cds L5: Cds-CdCO_Cds L5: Cds-CtC=S_Cds L5: Cds-CbC=S_Cds L5: Cds-COC=S_Cds L5: Cds-CdCd_Cds - L6: Cds-CdCd_Cds-HH - L6: Cds-CdCd_Cds-CsH L6: Cds-CdCd_Cds-CsCs - L6: Cds-CdCd_Cds-OsH L6: Cds-CdCd_Cds-OsCs L6: Cds-CdCd_Cds-OsOs - L6: Cds-CdCd_Cds-SsH L6: Cds-CdCd_Cds-SsCs L6: Cds-CdCd_Cds-SsOs L6: Cds-CdCd_Cds-SsSs L6: Cds-CdCd_Cds-OneDe - L7: Cds-CdCd_Cds-OneDeH - L8: Cds-CdCd_Cds-CtH - L8: Cds-CdCd_Cds-CbH - L8: Cds-CdCd_Cds-COH - L8: Cds-CdCd_Cds-CdH - L8: Cds-CdCd_Cds-C=SH L7: Cds-CdCd_Cds-OneDeCs L8: Cds-CdCd_Cds-CtCs L8: Cds-CdCd_Cds-CbCs @@ -18494,6 +46904,12 @@ L8: Cds-CdCd_Cds-COSs L8: Cds-CdCd_Cds-CdSs L8: Cds-CdCd_Cds-C=SSs + L7: Cds-CdCd_Cds-OneDeH + L8: Cds-CdCd_Cds-CtH + L8: Cds-CdCd_Cds-CbH + L8: Cds-CdCd_Cds-COH + L8: Cds-CdCd_Cds-CdH + L8: Cds-CdCd_Cds-C=SH L6: Cds-CdCd_Cds-TwoDe L7: Cds-CdCd_Cds-CtCt L7: Cds-CdCd_Cds-CtCb @@ -18510,39 +46926,498 @@ L7: Cds-CdCd_Cds-CdCd L7: Cds-CdCd_Cds-CdC=S L7: Cds-CdCd_Cds-C=SC=S + L6: Cds-CdCd_Cds-CtH-F + L6: Cds-CdCd_Cds-CbH-F + L6: Cds-CdCd_Cds-COH-F + L6: Cds-CdCd_Cds-CdH-F + L6: Cds-CdCd_Cds-C=SH-F + L6: Cds-CdCd_Cds-CtH-Cl + L6: Cds-CdCd_Cds-CbH-Cl + L6: Cds-CdCd_Cds-COH-Cl + L6: Cds-CdCd_Cds-CdH-Cl + L6: Cds-CdCd_Cds-C=SH-Cl + L6: Cds-CdCd_Cds-CtH-Br + L6: Cds-CdCd_Cds-CbH-Br + L6: Cds-CdCd_Cds-COH-Br + L6: Cds-CdCd_Cds-CdH-Br + L6: Cds-CdCd_Cds-C=SH-Br + L6: Cds-CdCd_Cds-SsH + L6: Cds-CdCd_Cds-SsH-F + L6: Cds-CdCd_Cds-SsH-Cl + L6: Cds-CdCd_Cds-SsH-Br + L6: Cds-CdCd_Cds-HH + L6: Cds-CdCd_Cds-HH-HF + L6: Cds-CdCd_Cds-HH-HCl + L6: Cds-CdCd_Cds-HH-HBr + L6: Cds-CdCd_Cds-HH-FF + L6: Cds-CdCd_Cds-HH-FCl + L6: Cds-CdCd_Cds-HH-FBr + L6: Cds-CdCd_Cds-HH-ClCl + L6: Cds-CdCd_Cds-HH-ClBr + L6: Cds-CdCd_Cds-HH-BrBr + L6: Cds-CdCd_Cds-OsH + L6: Cds-CdCd_Cds-OsH-F + L6: Cds-CdCd_Cds-OsH-Cl + L6: Cds-CdCd_Cds-OsH-Br + L6: Cds-CdCd_Cds-CsH + L6: Cds-CdCd_Cds-CsH-F + L6: Cds-CdCd_Cds-CsH-Cl + L6: Cds-CdCd_Cds-CsH-Br L5: Cds-CdC=S_Cds L5: Cds-C=SC=S_Cds - L4: Cds-OJH_Cds - L5: Cds-OJH_Cds-HH - L5: Cds-OJH_Cds-CsH + L4: Cds-OJ/H_or_Val7/Cds + L5: Cds-OJH_Cds + L6: Cds-OJH_Cds-HH + L6: Cds-OJH_Cds-CsH + L5: Cds-OJH_Cds-F + L6: Cds-OJH_Cds-HH-FFF + L6: Cds-OJH_Cds-HH-FFCl + L6: Cds-OJH_Cds-HH-FFBr + L6: Cds-OJH_Cds-HH-FClCl + L6: Cds-OJH_Cds-HH-FClBr + L6: Cds-OJH_Cds-HH-FBrBr + L6: Cds-OJH_Cds-CsH-FF + L6: Cds-OJH_Cds-CsH-FCl + L6: Cds-OJH_Cds-CsH-FBr + L5: Cds-OJH_Cds-Cl + L6: Cds-OJH_Cds-HH-ClClCl + L6: Cds-OJH_Cds-HH-ClClBr + L6: Cds-OJH_Cds-HH-ClBrBr + L6: Cds-OJH_Cds-CsH-ClCl + L6: Cds-OJH_Cds-CsH-ClBr + L5: Cds-OJH_Cds-Br + L6: Cds-OJH_Cds-HH-BrBrBr + L6: Cds-OJH_Cds-CsH-BrBr L4: Cds-OJNonDe_Cds - L5: Cds-OJCs_Cds-HH + L5: Cds-OJCs_Cds-/H_or_Val7/H_or_Val7/ + L6: Cds-OJCs_Cds-HH + L6: Cds-OJCs_Cds-HH-HF + L6: Cds-OJCs_Cds-HH-HCl + L6: Cds-OJCs_Cds-HH-HBr + L6: Cds-OJCs_Cds-HH-FF + L6: Cds-OJCs_Cds-HH-FCl + L6: Cds-OJCs_Cds-HH-FBr + L6: Cds-OJCs_Cds-HH-ClCl + L6: Cds-OJCs_Cds-HH-ClBr + L6: Cds-OJCs_Cds-HH-BrBr L4: Cds-OJDe_Cds + L4: Cds-OneDeH_Cds-F + L5: Cds-CtH_Cds-F + L6: Cds-CtH_Cds-CtH-FBr + L6: Cds-CtH_Cds-CbH-FBr + L6: Cds-CtH_Cds-COH-FBr + L6: Cds-CtH_Cds-C=SH-FBr + L6: Cds-CtH_Cds-CtH-FF + L6: Cds-CtH_Cds-CbH-FF + L6: Cds-CtH_Cds-COH-FF + L6: Cds-CtH_Cds-CdH-FF + L6: Cds-CtH_Cds-C=SH-FF + L6: Cds-CtH_Cds-OneDeCs-F + L7: Cds-CtH_Cds-CtCs-F + L7: Cds-CtH_Cds-CbCs-F + L7: Cds-CtH_Cds-COCs-F + L7: Cds-CtH_Cds-CdCs-F + L7: Cds-CtH_Cds-C=SCs-F + L6: Cds-CtH_Cds-OneDeOs-F + L7: Cds-CtH_Cds-CtOs-F + L7: Cds-CtH_Cds-CbOs-F + L7: Cds-CtH_Cds-COOs-F + L7: Cds-CtH_Cds-CdOs-F + L7: Cds-CtH_Cds-C=SOs-F + L6: Cds-CtH_Cds-OneDeSs-F + L7: Cds-CtH_Cds-CtSs-F + L7: Cds-CtH_Cds-CbSs-F + L7: Cds-CtH_Cds-COSs-F + L7: Cds-CtH_Cds-CdSs-F + L7: Cds-CtH_Cds-C=SSs-F + L6: Cds-CtH_Cds-CdH-HF + L6: Cds-CtH_Cds-CtH-FCl + L6: Cds-CtH_Cds-CbH-FCl + L6: Cds-CtH_Cds-COH-FCl + L6: Cds-CtH_Cds-C=SH-FCl + L5: Cds-CbH_Cds-F + L6: Cds-CbH_Cds-CtH-FCl + L6: Cds-CbH_Cds-CbH-FCl + L6: Cds-CbH_Cds-COH-FCl + L6: Cds-CbH_Cds-C=SH-FCl + L6: Cds-CbH_Cds-CtH-FBr + L6: Cds-CbH_Cds-CbH-FBr + L6: Cds-CbH_Cds-COH-FBr + L6: Cds-CbH_Cds-C=SH-FBr + L6: Cds-CbH_Cds-CtH-FF + L6: Cds-CbH_Cds-CbH-FF + L6: Cds-CbH_Cds-COH-FF + L6: Cds-CbH_Cds-CdH-FF + L7: Cds-CbH_Cds-Cd(CdCb)H-FF + L6: Cds-CbH_Cds-C=SH-FF + L6: Cds-CbH_Cds-OneDeCs-F + L7: Cds-CbH_Cds-CtCs-F + L7: Cds-CbH_Cds-CbCs-F + L7: Cds-CbH_Cds-COCs-F + L7: Cds-CbH_Cds-CdCs-F + L7: Cds-CbH_Cds-C=SCs-F + L6: Cds-CbH_Cds-OneDeOs-F + L7: Cds-CbH_Cds-CtOs-F + L7: Cds-CbH_Cds-CbOs-F + L7: Cds-CbH_Cds-COOs-F + L7: Cds-CbH_Cds-CdOs-F + L7: Cds-CbH_Cds-C=SOs-F + L6: Cds-CbH_Cds-OneDeSs-F + L7: Cds-CbH_Cds-CtSs-F + L7: Cds-CbH_Cds-CbSs-F + L7: Cds-CbH_Cds-COSs-F + L7: Cds-CbH_Cds-CdSs-F + L7: Cds-CbH_Cds-C=SSs-F + L6: Cds-CbH_Cds-CdH-HF + L7: Cds-CbH_Cds-Cd(CdCb)H-HF + L5: Cds-COH_Cds-F + L5: Cds-CdH_Cds-F + L6: Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-FCl + L6: Cds-CdH_Cds-(CsH-Cds)_cyc5-FCl + L6: Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-FF + L6: Cds-CdH_Cds-(CsH-Cds)_cyc5-FF + L6: Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-FBr + L6: Cds-CdH_Cds-(CsH-Cds)_cyc5-FBr + L6: Cds-CdH_Cds-OneDeH-FF + L7: Cds-CdH_Cds-CtH-FF + L7: Cds-CdH_Cds-CbH-FF + L8: Cds(CdCb)-CdH_Cds-CbH_cycle-FF + L8: Cds-CdH_Cds-Cb(Cb)H_cycle-FF + L7: Cds-CdH_Cds-COH-FF + L7: Cds-CdH_Cds-CdH-FF + L8: Cds-CdH_Cds-CdH_cyc5_1-FF + L8: Cds-CdH_Cds-CdH_cyc5_2-FF + L7: Cds-CdH_Cds-C=SH-FF + L6: Cds-CdH_Cds-OneDeH-FCl + L7: Cds-CdH_Cds-CtH-FCl + L7: Cds-CdH_Cds-CbH-FCl + L8: Cds(CdCb)-CdH_Cds-CbH_cycle-FCl + L8: Cds-CdH_Cds-Cb(Cb)H_cycle-FCl + L7: Cds-CdH_Cds-COH-FCl + L7: Cds-CdH_Cds-CdH-FCl + L8: Cds-CdH_Cds-CdH_cyc5_2-FCl + L7: Cds-CdH_Cds-C=SH-FCl + L6: Cds-CdH_Cds-OneDeH-FBr + L7: Cds-CdH_Cds-CtH-FBr + L7: Cds-CdH_Cds-CbH-FBr + L8: Cds(CdCb)-CdH_Cds-CbH_cycle-FBr + L8: Cds-CdH_Cds-Cb(Cb)H_cycle-FBr + L7: Cds-CdH_Cds-COH-FBr + L7: Cds-CdH_Cds-CdH-FBr + L8: Cds-CdH_Cds-CdH_cyc5_2-FBr + L7: Cds-CdH_Cds-C=SH-FBr + L6: Cds-CdH_Cds-OneDeCs-F + L7: Cds-CdH_Cds-CtCs-F + L7: Cds-CdH_Cds-CbCs-F + L7: Cds-CdH_Cds-COCs-F + L7: Cds-CdH_Cds-CdCs-F + L7: Cds-CdH_Cds-C=SCs-F + L6: Cds-CdH_Cds-OneDeOs-F + L7: Cds-CdH_Cds-CtOs-F + L7: Cds-CdH_Cds-CbOs-F + L7: Cds-CdH_Cds-COOs-F + L7: Cds-CdH_Cds-CdOs-F + L7: Cds-CdH_Cds-C=SOs-F + L6: Cds-CdH_Cds-OneDeSs-F + L7: Cds-CdH_Cds-CtSs-F + L7: Cds-CdH_Cds-CbSs-F + L7: Cds-CdH_Cds-COSs-F + L7: Cds-CdH_Cds-CdSs-F + L7: Cds-CdH_Cds-C=SSs-F + L6: Cds-CdH_Cds-TwoDe-F + L7: Cds-CdH_Cds-CdCd_cyc6-F + L8: Cds-CdH_Cds-CdCd_cyc6_cyc5-F + L6: Cds-CdH_Cds-CdH_cyc5_1-HF + L5: Cds-C=SH_Cds-F + L4: Cds-OneDeH_Cds-Cl + L5: Cds-CtH_Cds-Cl + L6: Cds-CtH_Cds-CtH-ClCl + L6: Cds-CtH_Cds-CbH-ClCl + L6: Cds-CtH_Cds-COH-ClCl + L6: Cds-CtH_Cds-CdH-ClCl + L6: Cds-CtH_Cds-C=SH-ClCl + L6: Cds-CtH_Cds-CtH-ClBr + L6: Cds-CtH_Cds-CbH-ClBr + L6: Cds-CtH_Cds-COH-ClBr + L6: Cds-CtH_Cds-C=SH-ClBr + L6: Cds-CtH_Cds-OneDeCs-Cl + L7: Cds-CtH_Cds-CtCs-Cl + L7: Cds-CtH_Cds-CbCs-Cl + L7: Cds-CtH_Cds-COCs-Cl + L7: Cds-CtH_Cds-CdCs-Cl + L7: Cds-CtH_Cds-C=SCs-Cl + L6: Cds-CtH_Cds-OneDeOs-Cl + L7: Cds-CtH_Cds-CtOs-Cl + L7: Cds-CtH_Cds-CbOs-Cl + L7: Cds-CtH_Cds-COOs-Cl + L7: Cds-CtH_Cds-CdOs-Cl + L7: Cds-CtH_Cds-C=SOs-Cl + L6: Cds-CtH_Cds-OneDeSs-Cl + L7: Cds-CtH_Cds-CtSs-Cl + L7: Cds-CtH_Cds-CbSs-Cl + L7: Cds-CtH_Cds-COSs-Cl + L7: Cds-CtH_Cds-CdSs-Cl + L7: Cds-CtH_Cds-C=SSs-Cl + L6: Cds-CtH_Cds-CdH-HCl + L5: Cds-CbH_Cds-Cl + L6: Cds-CbH_Cds-OneDeCs-Cl + L7: Cds-CbH_Cds-CtCs-Cl + L7: Cds-CbH_Cds-CbCs-Cl + L7: Cds-CbH_Cds-COCs-Cl + L7: Cds-CbH_Cds-CdCs-Cl + L7: Cds-CbH_Cds-C=SCs-Cl + L6: Cds-CbH_Cds-OneDeOs-Cl + L7: Cds-CbH_Cds-CtOs-Cl + L7: Cds-CbH_Cds-CbOs-Cl + L7: Cds-CbH_Cds-COOs-Cl + L7: Cds-CbH_Cds-CdOs-Cl + L7: Cds-CbH_Cds-C=SOs-Cl + L6: Cds-CbH_Cds-OneDeSs-Cl + L7: Cds-CbH_Cds-CtSs-Cl + L7: Cds-CbH_Cds-CbSs-Cl + L7: Cds-CbH_Cds-COSs-Cl + L7: Cds-CbH_Cds-CdSs-Cl + L7: Cds-CbH_Cds-C=SSs-Cl + L6: Cds-CbH_Cds-CdH-HCl + L7: Cds-CbH_Cds-Cd(CdCb)H-HCl + L6: Cds-CbH_Cds-CtH-ClCl + L6: Cds-CbH_Cds-CbH-ClCl + L6: Cds-CbH_Cds-COH-ClCl + L6: Cds-CbH_Cds-CdH-ClCl + L7: Cds-CbH_Cds-Cd(CdCb)H-ClCl + L6: Cds-CbH_Cds-C=SH-ClCl + L6: Cds-CbH_Cds-CtH-ClBr + L6: Cds-CbH_Cds-CbH-ClBr + L6: Cds-CbH_Cds-COH-ClBr + L6: Cds-CbH_Cds-C=SH-ClBr + L6: Cds-CbH_Cds-Cd(CdCb)H-FCl + L5: Cds-COH_Cds-Cl + L5: Cds-CdH_Cds-Cl + L6: Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-ClBr + L6: Cds-CdH_Cds-(CsH-Cds)_cyc5-ClBr + L6: Cds-CdH_Cds-OneDeH-ClCl + L7: Cds-CdH_Cds-CtH-ClCl + L7: Cds-CdH_Cds-CbH-ClCl + L8: Cds(CdCb)-CdH_Cds-CbH_cycle-ClCl + L8: Cds-CdH_Cds-Cb(Cb)H_cycle-ClCl + L7: Cds-CdH_Cds-COH-ClCl + L7: Cds-CdH_Cds-CdH-ClCl + L8: Cds-CdH_Cds-CdH_cyc5_1-ClCl + L8: Cds-CdH_Cds-CdH_cyc5_2-ClCl + L7: Cds-CdH_Cds-C=SH-ClCl + L6: Cds-CdH_Cds-OneDeH-ClBr + L7: Cds-CdH_Cds-CtH-ClBr + L7: Cds-CdH_Cds-CbH-ClBr + L8: Cds(CdCb)-CdH_Cds-CbH_cycle-ClBr + L8: Cds-CdH_Cds-Cb(Cb)H_cycle-ClBr + L7: Cds-CdH_Cds-COH-ClBr + L7: Cds-CdH_Cds-CdH-ClBr + L8: Cds-CdH_Cds-CdH_cyc5_2-ClBr + L7: Cds-CdH_Cds-C=SH-ClBr + L6: Cds-CdH_Cds-OneDeCs-Cl + L7: Cds-CdH_Cds-CtCs-Cl + L7: Cds-CdH_Cds-CbCs-Cl + L7: Cds-CdH_Cds-COCs-Cl + L7: Cds-CdH_Cds-CdCs-Cl + L7: Cds-CdH_Cds-C=SCs-Cl + L6: Cds-CdH_Cds-OneDeOs-Cl + L7: Cds-CdH_Cds-CtOs-Cl + L7: Cds-CdH_Cds-CbOs-Cl + L7: Cds-CdH_Cds-COOs-Cl + L7: Cds-CdH_Cds-CdOs-Cl + L7: Cds-CdH_Cds-C=SOs-Cl + L6: Cds-CdH_Cds-OneDeSs-Cl + L7: Cds-CdH_Cds-CtSs-Cl + L7: Cds-CdH_Cds-CbSs-Cl + L7: Cds-CdH_Cds-COSs-Cl + L7: Cds-CdH_Cds-CdSs-Cl + L7: Cds-CdH_Cds-C=SSs-Cl + L6: Cds-CdH_Cds-TwoDe-Cl + L7: Cds-CdH_Cds-CdCd_cyc6-Cl + L8: Cds-CdH_Cds-CdCd_cyc6_cyc5-Cl + L6: Cds-CdH_Cds-CdH_cyc5_1-HCl + L6: Cds-CdH_Cds-CdH_cyc5_1-FCl + L6: Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-ClCl + L6: Cds-CdH_Cds-(CsH-Cds)_cyc5-ClCl + L5: Cds-C=SH_Cds-Cl + L4: Cds-OneDeH_Cds-Br + L5: Cds-CtH_Cds-Br + L6: Cds-CtH_Cds-CtH-BrBr + L6: Cds-CtH_Cds-CbH-BrBr + L6: Cds-CtH_Cds-COH-BrBr + L6: Cds-CtH_Cds-CdH-BrBr + L6: Cds-CtH_Cds-C=SH-BrBr + L6: Cds-CtH_Cds-OneDeCs-Br + L7: Cds-CtH_Cds-CtCs-Br + L7: Cds-CtH_Cds-CbCs-Br + L7: Cds-CtH_Cds-COCs-Br + L7: Cds-CtH_Cds-CdCs-Br + L7: Cds-CtH_Cds-C=SCs-Br + L6: Cds-CtH_Cds-OneDeOs-Br + L7: Cds-CtH_Cds-CtOs-Br + L7: Cds-CtH_Cds-CbOs-Br + L7: Cds-CtH_Cds-COOs-Br + L7: Cds-CtH_Cds-CdOs-Br + L7: Cds-CtH_Cds-C=SOs-Br + L6: Cds-CtH_Cds-OneDeSs-Br + L7: Cds-CtH_Cds-CtSs-Br + L7: Cds-CtH_Cds-CbSs-Br + L7: Cds-CtH_Cds-COSs-Br + L7: Cds-CtH_Cds-CdSs-Br + L7: Cds-CtH_Cds-C=SSs-Br + L6: Cds-CtH_Cds-CdH-HBr + L5: Cds-CbH_Cds-Br + L6: Cds-CbH_Cds-OneDeCs-Br + L7: Cds-CbH_Cds-CtCs-Br + L7: Cds-CbH_Cds-CbCs-Br + L7: Cds-CbH_Cds-COCs-Br + L7: Cds-CbH_Cds-CdCs-Br + L7: Cds-CbH_Cds-C=SCs-Br + L6: Cds-CbH_Cds-OneDeOs-Br + L7: Cds-CbH_Cds-CtOs-Br + L7: Cds-CbH_Cds-CbOs-Br + L7: Cds-CbH_Cds-COOs-Br + L7: Cds-CbH_Cds-CdOs-Br + L7: Cds-CbH_Cds-C=SOs-Br + L6: Cds-CbH_Cds-OneDeSs-Br + L7: Cds-CbH_Cds-CtSs-Br + L7: Cds-CbH_Cds-CbSs-Br + L7: Cds-CbH_Cds-COSs-Br + L7: Cds-CbH_Cds-CdSs-Br + L7: Cds-CbH_Cds-C=SSs-Br + L6: Cds-CbH_Cds-CdH-HBr + L7: Cds-CbH_Cds-Cd(CdCb)H-HBr + L6: Cds-CbH_Cds-CtH-BrBr + L6: Cds-CbH_Cds-CbH-BrBr + L6: Cds-CbH_Cds-COH-BrBr + L6: Cds-CbH_Cds-CdH-BrBr + L7: Cds-CbH_Cds-Cd(CdCb)H-BrBr + L6: Cds-CbH_Cds-C=SH-BrBr + L6: Cds-CbH_Cds-Cd(CdCb)H-FBr + L6: Cds-CbH_Cds-Cd(CdCb)H-ClBr + L5: Cds-COH_Cds-Br + L5: Cds-CdH_Cds-Br + L6: Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6-BrBr + L6: Cds-CdH_Cds-(CsH-Cds)_cyc5-BrBr + L6: Cds-CdH_Cds-OneDeH-BrBr + L7: Cds-CdH_Cds-CtH-BrBr + L7: Cds-CdH_Cds-CbH-BrBr + L8: Cds(CdCb)-CdH_Cds-CbH_cycle-BrBr + L8: Cds-CdH_Cds-Cb(Cb)H_cycle-BrBr + L7: Cds-CdH_Cds-COH-BrBr + L7: Cds-CdH_Cds-CdH-BrBr + L8: Cds-CdH_Cds-CdH_cyc5_1-BrBr + L8: Cds-CdH_Cds-CdH_cyc5_2-BrBr + L7: Cds-CdH_Cds-C=SH-BrBr + L6: Cds-CdH_Cds-OneDeCs-Br + L7: Cds-CdH_Cds-CtCs-Br + L7: Cds-CdH_Cds-CbCs-Br + L7: Cds-CdH_Cds-COCs-Br + L7: Cds-CdH_Cds-CdCs-Br + L7: Cds-CdH_Cds-C=SCs-Br + L6: Cds-CdH_Cds-OneDeOs-Br + L7: Cds-CdH_Cds-CtOs-Br + L7: Cds-CdH_Cds-CbOs-Br + L7: Cds-CdH_Cds-COOs-Br + L7: Cds-CdH_Cds-CdOs-Br + L7: Cds-CdH_Cds-C=SOs-Br + L6: Cds-CdH_Cds-OneDeSs-Br + L7: Cds-CdH_Cds-CtSs-Br + L7: Cds-CdH_Cds-CbSs-Br + L7: Cds-CdH_Cds-COSs-Br + L7: Cds-CdH_Cds-CdSs-Br + L7: Cds-CdH_Cds-C=SSs-Br + L6: Cds-CdH_Cds-TwoDe-Br + L7: Cds-CdH_Cds-CdCd_cyc6-Br + L8: Cds-CdH_Cds-CdCd_cyc6_cyc5-Br + L6: Cds-CdH_Cds-CdH_cyc5_1-HBr + L6: Cds-CdH_Cds-CdH_cyc5_1-FBr + L6: Cds-CdH_Cds-CdH_cyc5_1-ClBr + L5: Cds-C=SH_Cds-Br L2: Ct_R L3: Ct_Ct - L4: Ct-H_Ct-H - L4: Ct-H_Ct-Cs - L4: Ct-Cs_Ct-H + L4: Ct-/H_or_Val7/Ct-/H_or_Val7/ + L5: Ct-H_Ct-H + L5: Ct-H_Ct-H-HF + L5: Ct-H_Ct-H-HCl + L5: Ct-H_Ct-H-HBr + L5: Ct-H_Ct-H-FF + L5: Ct-H_Ct-H-FCl + L5: Ct-H_Ct-H-FBr + L5: Ct-H_Ct-H-ClCl + L5: Ct-H_Ct-H-ClBr + L5: Ct-H_Ct-H-BrBr + L4: Ct-/H_or_Val7/Ct-Cs + L5: Ct-H_Ct-Cs + L5: Ct-H_Ct-Cs-F + L5: Ct-H_Ct-Cs-Cl + L5: Ct-H_Ct-Cs-Br + L4: Ct-Cs_Ct-/H_or_Val7/ + L5: Ct-Cs_Ct-H + L5: Ct-Cs_Ct-H-F + L5: Ct-Cs_Ct-H-Cl + L5: Ct-Cs_Ct-H-Br L4: Ct-Cs_Ct-Cs - L4: Ct-H_Ct-De - L5: Ct-H_Ct-Ct - L5: Ct-H_Ct-Cb - L5: Ct-H_Ct-CO - L5: Ct-H_Ct-Cd - L6: Ct-H_Ct-Cd-C-Cb - L5: Ct-H_Ct-C=S + L4: Ct-/H_or_Val7/Ct-De + L5: Ct-H_Ct-De + L6: Ct-H_Ct-Ct + L6: Ct-H_Ct-Cb + L6: Ct-H_Ct-CO + L6: Ct-H_Ct-Cd + L7: Ct-H_Ct-Cd-C-Cb + L6: Ct-H_Ct-C=S + L5: Ct-H_Ct-De-F + L6: Ct-H_Ct-Ct-F + L6: Ct-H_Ct-Cb-F + L6: Ct-H_Ct-CO-F + L6: Ct-H_Ct-Cd-F + L7: Ct-H_Ct-Cd-C-Cb-F + L6: Ct-H_Ct-C=S-F + L5: Ct-H_Ct-De-Cl + L6: Ct-H_Ct-Ct-Cl + L6: Ct-H_Ct-Cb-Cl + L6: Ct-H_Ct-CO-Cl + L6: Ct-H_Ct-Cd-Cl + L7: Ct-H_Ct-Cd-C-Cb-Cl + L6: Ct-H_Ct-C=S-Cl + L5: Ct-H_Ct-De-Br + L6: Ct-H_Ct-Ct-Br + L6: Ct-H_Ct-Cb-Br + L6: Ct-H_Ct-CO-Br + L6: Ct-H_Ct-Cd-Br + L7: Ct-H_Ct-Cd-C-Cb-Br + L6: Ct-H_Ct-C=S-Br L4: Ct-Cs_Ct-De L5: Ct-Cs_Ct-Ct L5: Ct-Cs_Ct-Cb L5: Ct-Cs_Ct-CO L5: Ct-Cs_Ct-Cd L5: Ct-Cs_Ct-C=S - L4: Ct-De_Ct-H - L5: Ct-Cb_Ct-H - L5: Ct-CO_Ct-H - L5: Ct-Cd_Ct-H - L5: Ct-Ct_Ct-H - L5: Ct-C=S_Ct-H + L4: Ct-De_Ct-/H_or_Val7/ + L5: Ct-De_Ct-H + L6: Ct-Cb_Ct-H + L6: Ct-CO_Ct-H + L6: Ct-Cd_Ct-H + L6: Ct-Ct_Ct-H + L6: Ct-C=S_Ct-H + L5: Ct-De_Ct-H-F + L6: Ct-Cb_Ct-H-F + L6: Ct-CO_Ct-H-F + L6: Ct-Cd_Ct-H-F + L6: Ct-Ct_Ct-H-F + L6: Ct-C=S_Ct-H-F + L5: Ct-De_Ct-H-Cl + L6: Ct-Cb_Ct-H-Cl + L6: Ct-CO_Ct-H-Cl + L6: Ct-Cd_Ct-H-Cl + L6: Ct-Ct_Ct-H-Cl + L6: Ct-C=S_Ct-H-Cl + L5: Ct-De_Ct-H-Br + L6: Ct-Cb_Ct-H-Br + L6: Ct-CO_Ct-H-Br + L6: Ct-Cd_Ct-H-Br + L6: Ct-Ct_Ct-H-Br + L6: Ct-C=S_Ct-H-Br L4: Ct-De_Ct-Cs L5: Ct-Cb_Ct-Cs L5: Ct-CO_Ct-Cs @@ -18565,20 +47440,51 @@ L5: Ct-O_Ct-Cb L3: Ct_Nt L4: Ct_N3t - L5: Ct-H_N3t + L5: Ct-/H_or_Val7/N3t + L6: Ct-H_N3t + L6: Ct-H_N3t-F + L6: Ct-H_N3t-Cl + L6: Ct-H_N3t-Br L5: Ct-NonDe_N3t L5: Ct-OneDe_N3t L4: Ct_N5t L2: Od_R L3: Od_CO - L4: Od_CO-HH - L4: Od_CO-NdH - L5: Od_CO-CsH + L4: Od_CO-/H_or_Val7/H_or_Val7/ + L5: Od_CO-HH + L5: Od_CO-HH-HF + L5: Od_CO-HH-HCl + L5: Od_CO-HH-HBr + L5: Od_CO-HH-FF + L5: Od_CO-HH-FCl + L5: Od_CO-HH-FBr + L5: Od_CO-HH-ClCl + L5: Od_CO-HH-ClBr + L5: Od_CO-HH-BrBr + L4: Od_CO-Nd/H_or_Val7/ + L5: Od_CO-NdH + L6: Od_CO-CsH + L5: Od_CO-NdH-F + L6: Od_CO-CsH-F + L5: Od_CO-NdH-Cl + L6: Od_CO-CsH-Cl + L5: Od_CO-NdH-Br + L6: Od_CO-CsH-Br L4: Od_CO-NdNd L5: Od_CO-CsCs - L4: Od_CO-DeH - L5: Od_CO-CdH - L5: Od_CO-CtH + L4: Od_CO-De/H_or_Val7/ + L5: Od_CO-DeH + L6: Od_CO-CdH + L6: Od_CO-CtH + L5: Od_CO-DeH-F + L6: Od_CO-CdH-F + L6: Od_CO-CtH-F + L5: Od_CO-DeH-Cl + L6: Od_CO-CdH-Cl + L6: Od_CO-CtH-Cl + L5: Od_CO-DeH-Br + L6: Od_CO-CdH-Br + L6: Od_CO-CtH-Br L4: Od_CO-DeNd L5: Od_CO-CdCs L5: Od_CO-CtCs @@ -18592,30 +47498,77 @@ L3: N3d_R L4: N3d_Cd L5: N3d_Cds - L6: N3d-H_Cds - L7: N3d-H_Cds-HH - L7: N3d-H_Cds-NonDeH - L7: N3d-H_Cds-NonDe2 + L6: N3d-/H_or_Val7/Cds + L7: N3d-H_Cds + L8: N3d-H_Cds-HH + L8: N3d-H_Cds-NonDeH + L8: N3d-H_Cds-NonDe2 + L7: N3d-H_Cds-F + L8: N3d-H_Cds-HH-HHF + L8: N3d-H_Cds-HH-HFF + L8: N3d-H_Cds-HH-FFF + L8: N3d-H_Cds-NonDeH-HF + L8: N3d-H_Cds-NonDeH-FF + L8: N3d-H_Cds-NonDe2-F + L7: N3d-H_Cds-Cl + L8: N3d-H_Cds-HH-HHCl + L8: N3d-H_Cds-HH-HFCl + L8: N3d-H_Cds-HH-HClCl + L8: N3d-H_Cds-HH-FFCl + L8: N3d-H_Cds-HH-FClCl + L8: N3d-H_Cds-HH-ClClCl + L8: N3d-H_Cds-NonDeH-HCl + L8: N3d-H_Cds-NonDeH-FCl + L8: N3d-H_Cds-NonDeH-ClCl + L8: N3d-H_Cds-NonDe2-Cl + L7: N3d-H_Cds-Br L6: N3d-NonDe_Cds L6: N3d-OneDe_Cds L5: N3d_Cdd L4: N3d_Od - L5: N3d-H_Od + L5: N3d-/H_or_Val7/Od + L6: N3d-H_Od + L6: N3d-H_Od-F + L6: N3d-H_Od-Cl + L6: N3d-H_Od-Br L5: N3d-NonDe_Od L5: N3d-OneDe_Od L4: N3d_Nd L5: N3d_N3d - L6: N3d-H_N3d - L7: N3d-H_N3d-H - L7: N3d-H_N3d-NonDe - L7: N3d-H_N3d-OneDe + L6: N3d-/H_or_Val7/N3d + L7: N3d-H_N3d + L8: N3d-H_N3d-H + L8: N3d-H_N3d-H-HF + L8: N3d-H_N3d-H-HCl + L8: N3d-H_N3d-H-HBr + L8: N3d-H_N3d-NonDe + L8: N3d-H_N3d-OneDe + L7: N3d-H_N3d-F + L8: N3d-H_N3d-H-FF + L8: N3d-H_N3d-H-FCl + L8: N3d-H_N3d-H-FBr + L8: N3d-H_N3d-NonDe-F + L8: N3d-H_N3d-OneDe-F + L7: N3d-H_N3d-Cl + L8: N3d-H_N3d-H-ClCl + L8: N3d-H_N3d-H-ClBr + L8: N3d-H_N3d-NonDe-Cl + L8: N3d-H_N3d-OneDe-Cl + L7: N3d-H_N3d-Br + L8: N3d-H_N3d-H-BrBr + L8: N3d-H_N3d-NonDe-Br + L8: N3d-H_N3d-OneDe-Br L6: N3d-NonDe_N3d L6: N3d-OneDe_N3d L5: N3d_N5dc L2: Nt_R L3: N3t_R L4: N3t_Ct - L5: N3t_Ct-H + L5: N3t_Ct-/H_or_Val7/ + L6: N3t_Ct-H + L6: N3t_Ct-H-F + L6: N3t_Ct-H-Cl + L6: N3t_Ct-H-Br L5: N3t_Ct-NonDe L5: N3t_Ct-OneDe L4: N3t_N3t @@ -18624,17 +47577,54 @@ L3: Sd_Cdd L4: Sd_Cdd-S2d L3: Sd_Cd - L4: Sd_Cds-HH - L4: Sd_Cds-CsH - L4: Sd_Cds-OsH + L4: Sd_Cds-/H_or_Val7/H_or_Val7/ + L5: Sd_Cds-HH + L5: Sd_Cds-HH-HF + L5: Sd_Cds-HH-HCl + L5: Sd_Cds-HH-HBr + L5: Sd_Cds-HH-FF + L5: Sd_Cds-HH-FCl + L5: Sd_Cds-HH-FBr + L5: Sd_Cds-HH-ClCl + L5: Sd_Cds-HH-ClBr + L5: Sd_Cds-HH-BrBr + L4: Sd_Cds-Cs/H_or_Val7/ + L5: Sd_Cds-CsH + L5: Sd_Cds-CsH-F + L5: Sd_Cds-CsH-Cl + L5: Sd_Cds-CsH-Br + L4: Sd_Cds-Os/H_or_Val7/ + L5: Sd_Cds-OsH + L5: Sd_Cds-OsH-F + L5: Sd_Cds-OsH-Cl + L5: Sd_Cds-OsH-Br L4: Sd_Cds-OsCs L4: Sd_Cds-CsCs - L4: Sd_Cds-OneDeH - L5: Sd_Cds-CtH - L5: Sd_Cds-CbH - L5: Sd_Cds-COH - L5: Sd_Cds-CdH - L5: Sd_Cds-C=SH + L4: Sd_Cds-OneDe/H_or_Val7/ + L5: Sd_Cds-OneDeH + L6: Sd_Cds-CtH + L6: Sd_Cds-CbH + L6: Sd_Cds-COH + L6: Sd_Cds-CdH + L6: Sd_Cds-C=SH + L5: Sd_Cds-OneDeH-F + L6: Sd_Cds-CtH-F + L6: Sd_Cds-CbH-F + L6: Sd_Cds-COH-F + L6: Sd_Cds-CdH-F + L6: Sd_Cds-C=SH-F + L5: Sd_Cds-OneDeH-Cl + L6: Sd_Cds-CtH-Cl + L6: Sd_Cds-CbH-Cl + L6: Sd_Cds-COH-Cl + L6: Sd_Cds-CdH-Cl + L6: Sd_Cds-C=SH-Cl + L5: Sd_Cds-OneDeH-Br + L6: Sd_Cds-CtH-Br + L6: Sd_Cds-CbH-Br + L6: Sd_Cds-COH-Br + L6: Sd_Cds-CdH-Br + L6: Sd_Cds-C=SH-Br L4: Sd_Cds-OneDeCs L5: Sd_Cds-CtCs L5: Sd_Cds-CbCs @@ -18658,21 +47648,48 @@ L5: Sd_Cds-CdC=S L5: Sd_Cds-C=SC=S L1: YJ - L2: HJ + L2: HVal7J + L3: HJ + L3: Val7J + L4: FJ + L4: ClJ + L4: BrJ L2: Y_1centerquadrad L3: C_quintet L3: C_triplet L2: Y_1centertrirad L3: N_atom_quartet L3: N_atom_doublet - L3: CH_quartet - L3: CH_doublet + L3: C/H_or_Val7/quartet + L4: CH_quartet + L4: CH_quartet-F + L4: CH_quartet-Cl + L4: CH_quartet-Br + L3: C/H_or_Val7/doublet + L4: CH_doublet + L4: CH_doublet-F + L4: CH_doublet-Cl + L4: CH_doublet-Br L2: Y_1centerbirad L3: O_atom_triplet L3: SJJ - L3: CH2_triplet + L3: C/H_or_Val7/2_triplet + L4: CH2_triplet + L4: CH2_triplet-HF + L4: CH2_triplet-HCl + L4: CH2_triplet-HBr + L4: CH2_triplet-FF + L4: CH2_triplet-FCl + L4: CH2_triplet-FBr + L4: CH2_triplet-ClCl + L4: CH2_triplet-ClBr + L4: CH2_triplet-BrBr L3: CO_birad - L3: NH_triplet + L3: N/H_or_Val7/triplet + L4: NH_triplet + L4: NH_triplet-F + L4: NH_triplet-Cl + L4: NH_triplet-Br L2: CJ L3: CbJ L3: CtJ @@ -18680,7 +47697,11 @@ L4: CtJ_N3t L3: C2b L3: C=SJ - L4: C=SJ-H + L4: C=SJ-/H_or_Val7/ + L5: C=SJ-H + L5: C=SJ-H-F + L5: C=SJ-H-Cl + L5: C=SJ-H-Br L4: C=SJ-Cs L4: C=SJ-Ct L4: C=SJ-Cb @@ -18690,30 +47711,111 @@ L4: C=SJ-Cd L4: C=SJ-C=S L3: CO_rad - L4: CO_pri_rad + L4: CO_pri_rad-H_or_Val7-1 + L5: CO_pri_rad + L5: CO_pri_rad-F + L5: CO_pri_rad-Cl + L5: CO_pri_rad-Br L4: CO_sec_rad L5: CO_rad/NonDe L5: CO_rad/OneDe L3: CsJ - L4: CsJ-HHH - L4: CsJ-CsHH - L4: CsJ-CsCsH + L4: CsJ-/H_or_Val7/H_or_Val7/H_or_Val7/ + L5: CsJ-HHH + L4: CsJ-Cs/H_or_Val7/H_or_Val7/ + L5: CsJ-CsHH + L5: CsJ-CsHH-HF + L5: CsJ-CsHH-HCl + L5: CsJ-CsHH-HBr + L5: CsJ-CsHH-FF + L5: CsJ-CsHH-FCl + L5: CsJ-CsHH-FBr + L5: CsJ-CsHH-ClCl + L5: CsJ-CsHH-ClBr + L5: CsJ-CsHH-BrBr + L4: CsJ-CsCs/H_or_Val7/ + L5: CsJ-CsCsH + L5: CsJ-CsCsH-F + L5: CsJ-CsCsH-Cl + L5: CsJ-CsCsH-Br L4: CsJ-CsCsCs - L4: CsJ-OsHH - L4: CsJ-OsCsH + L4: CsJ-Os/H_or_Val7/H_or_Val7/ + L5: CsJ-OsHH + L5: CsJ-OsHH-HF + L5: CsJ-OsHH-HCl + L5: CsJ-OsHH-HBr + L5: CsJ-OsHH-FF + L5: CsJ-OsHH-FCl + L5: CsJ-OsHH-FBr + L5: CsJ-OsHH-ClCl + L5: CsJ-OsHH-ClBr + L5: CsJ-OsHH-BrBr + L4: CsJ-OsCs/H_or_Val7/ + L5: CsJ-OsCsH + L5: CsJ-OsCsH-F + L5: CsJ-OsCsH-Cl + L5: CsJ-OsCsH-Br L4: CsJ-OsCsCs - L4: CsJ-OsOsH + L4: CsJ-OsOs/H_or_Val7/ + L5: CsJ-OsOsH + L5: CsJ-OsOsH-F + L5: CsJ-OsOsH-Cl + L5: CsJ-OsOsH-Br L4: CsJ-OsOsCs L4: CsJ-OsOsOs - L4: CsJ-SsHH - L4: CsJ-SsCsH + L4: CsJ-Ss/H_or_Val7/H_or_Val7/ + L5: CsJ-SsHH + L5: CsJ-SsHH-HF + L5: CsJ-SsHH-HCl + L5: CsJ-SsHH-HBr + L5: CsJ-SsHH-FF + L5: CsJ-SsHH-FCl + L5: CsJ-SsHH-FBr + L5: CsJ-SsHH-ClCl + L5: CsJ-SsHH-ClBr + L5: CsJ-SsHH-BrBr + L4: CsJ-SsCs/H_or_Val7/ + L5: CsJ-SsCsH + L5: CsJ-SsCsH-F + L5: CsJ-SsCsH-Cl + L5: CsJ-SsCsH-Br L4: CsJ-SsCsCs - L4: CsJ-SsSsH + L4: CsJ-SsSs/H_or_Val7/ + L5: CsJ-SsSsH + L5: CsJ-SsSsH-F + L5: CsJ-SsSsH-Cl + L5: CsJ-SsSsH-Br L4: CsJ-SsSsCs L4: CsJ-SsSsSs - L4: CsJ-NsHH - L4: CsJ-NsCsH + L4: CsJ-Ns/H_or_Val7/H_or_Val7/ + L5: CsJ-NsHH + L5: CsJ-NsHH-HF + L5: CsJ-NsHH-HCl + L5: CsJ-NsHH-HBr + L5: CsJ-NsHH-FF + L5: CsJ-NsHH-FCl + L5: CsJ-NsHH-FBr + L5: CsJ-NsHH-ClCl + L5: CsJ-NsHH-ClBr + L5: CsJ-NsHH-BrBr + L4: CsJ-NsCs/H_or_Val7/ + L5: CsJ-NsCsH + L5: CsJ-NsCsH-F + L5: CsJ-NsCsH-Cl + L5: CsJ-NsCsH-Br L4: CsJ-OneDe + L5: CsJ-OneDeCsCs + L6: CsJ-CtCsCs + L6: CsJ-CbCsCs + L6: CsJ-COCsCs + L6: CsJ-CdCsCs + L6: CsJ-C=SCsCs + L5: CsJ-OneDeOsCs + L5: CsJ-OneDeSsCs + L5: CsJ-OneDeOsOs + L5: CsJ-OneDeOsSs + L5: CsJ-OneDeSsSs + L5: CsJ-OneDeNsCs L5: CsJ-OneDeHH L6: CsJ-CtHH L6: CsJ-CbHH @@ -18729,36 +47831,8 @@ L6: CsJ-C=SCsH L5: CsJ-OneDeOsH L5: CsJ-OneDeSsH - L5: CsJ-OneDeCsCs - L6: CsJ-CtCsCs - L6: CsJ-CbCsCs - L6: CsJ-COCsCs - L6: CsJ-CdCsCs - L6: CsJ-C=SCsCs - L5: CsJ-OneDeOsCs - L5: CsJ-OneDeSsCs - L5: CsJ-OneDeOsOs - L5: CsJ-OneDeOsSs - L5: CsJ-OneDeSsSs L5: CsJ-OneDeNsH - L5: CsJ-OneDeNsCs L4: CsJ-TwoDe - L5: CsJ-TwoDeH - L6: CsJ-CtCtH - L6: CsJ-CtCbH - L6: CsJ-CtCOH - L6: CsJ-CbCbH - L6: CsJ-CbCOH - L6: CsJ-COCOH - L6: CsJ-CdCtH - L6: CsJ-CdCbH - L6: CsJ-CdCOH - L6: CsJ-CtC=SH - L6: CsJ-CbC=SH - L6: CsJ-COC=SH - L6: CsJ-CdCdH - L6: CsJ-CdC=SH - L6: CsJ-C=SC=SH L5: CsJ-TwoDeCs L6: CsJ-CtCtCs L6: CsJ-CtCbCs @@ -18777,11 +47851,118 @@ L6: CsJ-C=SC=SCs L5: CsJ-TwoDeOs L5: CsJ-TwoDeSs + L5: CsJ-TwoDeH + L6: CsJ-CtCtH + L6: CsJ-CtCbH + L6: CsJ-CtCOH + L6: CsJ-CbCbH + L6: CsJ-CbCOH + L6: CsJ-COCOH + L6: CsJ-CdCtH + L6: CsJ-CdCbH + L6: CsJ-CdCOH + L6: CsJ-CtC=SH + L6: CsJ-CbC=SH + L6: CsJ-COC=SH + L6: CsJ-CdCdH + L6: CsJ-CdC=SH + L6: CsJ-C=SC=SH L4: CsJ-ThreeDe + L4: CsJ-OneDeHH-HF + L5: CsJ-CtHH-HF + L5: CsJ-CbHH-HF + L5: CsJ-COHH-HF + L5: CsJ-CdHH-HF + L6: CsJ-(CdC)HH-HF + L5: CsJ-C=SHH-HF + L4: CsJ-OneDeHH-HCl + L5: CsJ-CtHH-HCl + L5: CsJ-CbHH-HCl + L5: CsJ-COHH-HCl + L5: CsJ-CdHH-HCl + L6: CsJ-(CdC)HH-HCl + L5: CsJ-C=SHH-HCl + L4: CsJ-OneDeHH-HBr + L5: CsJ-CtHH-HBr + L5: CsJ-CbHH-HBr + L5: CsJ-COHH-HBr + L5: CsJ-CdHH-HBr + L6: CsJ-(CdC)HH-HBr + L5: CsJ-C=SHH-HBr + L4: CsJ-OneDeHH-FF + L5: CsJ-CtHH-FF + L5: CsJ-CbHH-FF + L5: CsJ-COHH-FF + L5: CsJ-CdHH-FF + L6: CsJ-(CdC)HH-FF + L5: CsJ-C=SHH-FF + L4: CsJ-OneDeHH-FCl + L5: CsJ-CtHH-FCl + L5: CsJ-CbHH-FCl + L5: CsJ-COHH-FCl + L5: CsJ-CdHH-FCl + L6: CsJ-(CdC)HH-FCl + L5: CsJ-C=SHH-FCl + L4: CsJ-OneDeHH-FBr + L5: CsJ-CtHH-FBr + L5: CsJ-CbHH-FBr + L5: CsJ-COHH-FBr + L5: CsJ-CdHH-FBr + L6: CsJ-(CdC)HH-FBr + L5: CsJ-C=SHH-FBr + L4: CsJ-OneDeHH-ClCl + L5: CsJ-CtHH-ClCl + L5: CsJ-CbHH-ClCl + L5: CsJ-COHH-ClCl + L5: CsJ-CdHH-ClCl + L6: CsJ-(CdC)HH-ClCl + L5: CsJ-C=SHH-ClCl + L4: CsJ-OneDeHH-ClBr + L5: CsJ-CtHH-ClBr + L5: CsJ-CbHH-ClBr + L5: CsJ-COHH-ClBr + L5: CsJ-CdHH-ClBr + L6: CsJ-(CdC)HH-ClBr + L5: CsJ-C=SHH-ClBr + L4: CsJ-OneDeHH-BrBr + L5: CsJ-CtHH-BrBr + L5: CsJ-CbHH-BrBr + L5: CsJ-COHH-BrBr + L5: CsJ-CdHH-BrBr + L6: CsJ-(CdC)HH-BrBr + L5: CsJ-C=SHH-BrBr + L4: CsJ-OneDeCsH-F + L5: CsJ-CtCsH-F + L5: CsJ-CbCsH-F + L5: CsJ-COCsH-F + L5: CsJ-CdCsH-F + L5: CsJ-C=SCsH-F + L4: CsJ-OneDeCsH-Cl + L5: CsJ-CtCsH-Cl + L5: CsJ-CbCsH-Cl + L5: CsJ-COCsH-Cl + L5: CsJ-CdCsH-Cl + L5: CsJ-C=SCsH-Cl + L4: CsJ-OneDeCsH-Br + L5: CsJ-CtCsH-Br + L5: CsJ-CbCsH-Br + L5: CsJ-COCsH-Br + L5: CsJ-CdCsH-Br + L5: CsJ-C=SCsH-Br + L4: CsJ-TwoDeH-F + L4: CsJ-TwoDeH-Cl + L4: CsJ-TwoDeH-Br L3: CdsJ=Cdd L3: CdsJ - L4: CdsJ-H - L5: CdsJ-(CdCb)H + L4: CdsJ-/H_or_Val7/ + L5: CdsJ-H + L6: CdsJ-(CdCb)H + L5: CdsJ-H-F + L6: CdsJ-(CdCb)H-F + L5: CdsJ-H-Cl + L6: CdsJ-(CdCb)H-Cl + L5: CdsJ-H-Br + L6: CdsJ-(CdCb)H-Br L4: CdsJ-Cs L4: CdsJ-Ct L4: CdsJ-Cb @@ -18791,7 +47972,11 @@ L4: CdsJ-Cd L4: CdsJ-C=S L2: OJ - L3: OJ_pri + L3: OJ_pri-H_or_Val7-1 + L4: OJ_pri + L4: OJ_pri-F + L4: OJ_pri-Cl + L4: OJ_pri-Br L3: OJ_sec L4: OJ-NonDe L5: O_rad/NonDe @@ -18805,7 +47990,11 @@ L3: O2b L2: SJ L3: SsJ - L4: SsJ-H + L4: SsJ-/H_or_Val7/ + L5: SsJ-H + L5: SsJ-H-F + L5: SsJ-H-Cl + L5: SsJ-H-Br L4: SsJ-Cs L4: SsJ-S2s L4: SsJ-OneDe @@ -18817,13 +48006,40 @@ L2: NJ L3: N3J L4: N3sJ - L5: NH2J - L5: N3sJ-NonDeH - L6: N3sJ-CsH - L6: N3sJ-OsH - L6: N3sJ-NsH + L5: N/H_or_Val7/2J + L6: NH2J + L6: NH2J-HF + L6: NH2J-HCl + L6: NH2J-HBr + L6: NH2J-FF + L6: NH2J-FCl + L6: NH2J-FBr + L6: NH2J-ClCl + L6: NH2J-ClBr + L6: NH2J-BrBr + L5: N3sJ-NonDe/H_or_Val7/ + L6: N3sJ-NonDeH + L7: N3sJ-CsH + L7: N3sJ-OsH + L7: N3sJ-NsH + L6: N3sJ-NonDeH-F + L7: N3sJ-CsH-F + L7: N3sJ-OsH-F + L7: N3sJ-NsH-F + L6: N3sJ-NonDeH-Cl + L7: N3sJ-CsH-Cl + L7: N3sJ-OsH-Cl + L7: N3sJ-NsH-Cl + L6: N3sJ-NonDeH-Br + L7: N3sJ-CsH-Br + L7: N3sJ-OsH-Br + L7: N3sJ-NsH-Br L5: N3sJ-NonDe2 - L5: N3sJ-OneDeH + L5: N3sJ-OneDe/H_or_Val7/ + L6: N3sJ-OneDeH + L6: N3sJ-OneDeH-F + L6: N3sJ-OneDeH-Cl + L6: N3sJ-OneDeH-Br L5: N3sJ-OneDeCs L5: N3sJ-TwoDe L4: N3dJ @@ -18835,15 +48051,14 @@ forbidden( label = "O2d", - group = + group = """ 1 *1 O u0 {2,D} 2 *2 O u0 {1,D} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) - From d1a63328ccc4282bb2db2fa916aa4cb07bd9a71d Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 15:29:50 -0400 Subject: [PATCH 12/45] Added R_Addition_MulitpleBond training reactions for halogens --- .../training/dictionary.txt | 2119 +++++++++++------ .../training/reactions.py | 601 +++++ 2 files changed, 1943 insertions(+), 777 deletions(-) diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index 154a67f837..9744cb7143 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -83879,870 +83879,870 @@ C12H16-2 28 H u0 p0 c0 {10,S} C12H14-3 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} -4 C u0 p0 c0 {3,S} {5,S} {12,S} {20,S} -5 *1 C u0 p0 c0 {4,S} {6,D} {21,S} -6 *2 C u0 p0 c0 {5,D} {7,S} {22,S} -7 C u0 p0 c0 {6,S} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {23,S} -9 C u0 p0 c0 {8,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {10,B} {12,B} {26,S} -12 C u0 p0 c0 {4,S} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} - -C12H15-74 -multiplicity 2 -1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 C u0 p0 c0 {2,S} {4,S} {19,S} {20,S} -4 C u0 p0 c0 {3,S} {5,S} {13,S} {21,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {22,S} {23,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {6,S} {9,B} {13,B} -9 C u0 p0 c0 {8,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {10,B} {12,B} {26,S} -12 C u0 p0 c0 {11,B} {13,B} {27,S} -13 C u0 p0 c0 {4,S} {8,B} {12,B} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {5,S} {7,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {6,B} {9,B} +6 C u0 p0 c0 {5,B} {8,S} {10,B} +7 *1 C u0 p0 c0 {1,S} {8,D} {21,S} +8 *2 C u0 p0 c0 {6,S} {7,D} {22,S} +9 C u0 p0 c0 {5,B} {12,B} {26,S} +10 C u0 p0 c0 {6,B} {11,B} {23,S} +11 C u0 p0 c0 {10,B} {12,B} {24,S} +12 C u0 p0 c0 {9,B} {11,B} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} 17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {4,S} -22 *3 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {12,S} - -C12H14-4 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *2 C u0 p0 c0 {2,S} {4,D} {12,S} -4 *1 C u0 p0 c0 {3,D} {5,S} {18,S} -5 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} -6 C u0 p0 c0 {5,S} {7,S} {21,S} {22,S} -7 C u0 p0 c0 {6,S} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {23,S} -9 C u0 p0 c0 {8,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {10,B} {12,B} {26,S} -12 C u0 p0 c0 {3,S} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {9,S} -C12H15-75 +C12H15-74 multiplicity 2 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} 2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {12,S} -4 *1 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} -5 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S} -6 C u0 p0 c0 {5,S} {7,S} {22,S} {23,S} -7 C u0 p0 c0 {6,S} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {24,S} -9 C u0 p0 c0 {8,B} {10,B} {25,S} -10 C u0 p0 c0 {9,B} {11,B} {26,S} -11 C u0 p0 c0 {10,B} {12,B} {27,S} -12 C u0 p0 c0 {3,S} {7,B} {11,B} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {6,B} {8,S} {10,B} +8 *2 C u1 p0 c0 {4,S} {7,S} {23,S} +9 C u0 p0 c0 {6,B} {12,B} {27,S} +10 C u0 p0 c0 {7,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {25,S} +12 C u0 p0 c0 {9,B} {11,B} {26,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {2,S} 17 H u0 p0 c0 {2,S} 18 *3 H u0 p0 c0 {4,S} 19 H u0 p0 c0 {4,S} 20 H u0 p0 c0 {5,S} 21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} -C12H14-5 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 C u0 p0 c0 {2,S} {4,S} {12,S} {18,S} -4 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} -5 *1 C u0 p0 c0 {4,S} {6,D} {21,S} -6 *2 C u0 p0 c0 {5,D} {7,S} {22,S} -7 C u0 p0 c0 {6,S} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {23,S} -9 C u0 p0 c0 {8,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {10,B} {12,B} {26,S} -12 C u0 p0 c0 {3,S} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} +C12H14-4 +1 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +2 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 *2 C u0 p0 c0 {2,S} {7,S} {8,D} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {5,S} {6,B} {10,B} +8 *1 C u0 p0 c0 {3,S} {5,D} {22,S} +9 C u0 p0 c0 {6,B} {11,B} {23,S} +10 C u0 p0 c0 {7,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {24,S} +12 C u0 p0 c0 {10,B} {11,B} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} 19 H u0 p0 c0 {4,S} 20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {10,S} -C12H15-76 +C12H15-75 multiplicity 2 -1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 C u0 p0 c0 {2,S} {4,S} {13,S} {19,S} -4 C u0 p0 c0 {3,S} {5,S} {20,S} {21,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {22,S} {23,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {6,S} {9,B} {13,B} -9 C u0 p0 c0 {8,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {10,B} {12,B} {26,S} -12 C u0 p0 c0 {11,B} {13,B} {27,S} -13 C u0 p0 c0 {3,S} {8,B} {12,B} +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {21,S} {22,S} {23,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +7 C u0 p0 c0 {3,S} {8,B} {9,B} +8 C u0 p0 c0 {6,S} {7,B} {10,B} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {2,S} 18 H u0 p0 c0 {2,S} 19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 *3 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} 23 H u0 p0 c0 {5,S} 24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {10,S} -C12H12-5 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *1 C u0 p0 c0 {2,S} {4,B} {12,B} -4 C u0 p0 c0 {3,B} {5,B} {18,S} -5 C u0 p0 c0 {4,B} {6,B} {19,S} -6 C u0 p0 c0 {5,B} {7,B} {20,S} -7 C u0 p0 c0 {6,B} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {21,S} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} +C12H14-5 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {6,B} {9,B} +6 C u0 p0 c0 {5,B} {8,S} {10,B} +7 *1 C u0 p0 c0 {3,S} {8,D} {21,S} +8 *2 C u0 p0 c0 {6,S} {7,D} {22,S} +9 C u0 p0 c0 {5,B} {12,B} {26,S} +10 C u0 p0 c0 {6,B} {11,B} {23,S} 11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 *2 C u0 p0 c0 {3,B} {7,B} {11,B} +12 C u0 p0 c0 {9,B} {11,B} {25,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} 18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C12H12-6 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *2 C u0 p0 c0 {2,S} {4,B} {12,B} -4 *1 C u0 p0 c0 {3,B} {5,B} {18,S} -5 C u0 p0 c0 {4,B} {6,B} {19,S} -6 C u0 p0 c0 {5,B} {7,B} {20,S} -7 C u0 p0 c0 {6,B} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {21,S} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} -11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 C u0 p0 c0 {3,B} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C12H12-7 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 C u0 p0 c0 {2,S} {4,B} {12,B} -4 C u0 p0 c0 {3,B} {5,B} {18,S} -5 *2 C u0 p0 c0 {4,B} {6,B} {19,S} -6 *1 C u0 p0 c0 {5,B} {7,B} {20,S} -7 C u0 p0 c0 {6,B} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {21,S} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} -11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 C u0 p0 c0 {3,B} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C12H12-8 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 C u0 p0 c0 {2,S} {4,B} {12,B} -4 C u0 p0 c0 {3,B} {5,B} {18,S} -5 *1 C u0 p0 c0 {4,B} {6,B} {19,S} -6 *2 C u0 p0 c0 {5,B} {7,B} {20,S} -7 C u0 p0 c0 {6,B} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {21,S} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} -11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 C u0 p0 c0 {3,B} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C12H13-53 -multiplicity 2 -1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {13,S} {19,S} -4 C u0 p0 c0 {3,S} {5,S} {6,D} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,D} {7,S} {20,S} -7 C u0 p0 c0 {6,S} {8,D} {21,S} -8 C u0 p0 c0 {7,D} {9,S} {13,S} -9 C u0 p0 c0 {8,S} {10,D} {22,S} -10 C u0 p0 c0 {9,D} {11,S} {23,S} -11 C u0 p0 c0 {10,S} {12,D} {24,S} -12 C u0 p0 c0 {11,D} {13,S} {25,S} -13 *2 C u1 p0 c0 {3,S} {8,S} {12,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 *3 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} 21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} 23 H u0 p0 c0 {10,S} 24 H u0 p0 c0 {11,S} 25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {9,S} -C12H13-54 +C12H15-76 multiplicity 2 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {12,S} -4 *1 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} -5 C u0 p0 c0 {4,S} {6,D} {20,S} -6 C u0 p0 c0 {5,D} {7,S} {21,S} -7 C u0 p0 c0 {6,S} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {22,S} -9 C u0 p0 c0 {8,B} {10,B} {23,S} -10 C u0 p0 c0 {9,B} {11,B} {24,S} +1 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {2,S} {8,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {6,B} {8,S} {10,B} +8 *2 C u1 p0 c0 {4,S} {7,S} {23,S} +9 C u0 p0 c0 {6,B} {12,B} {27,S} +10 C u0 p0 c0 {7,B} {11,B} {24,S} 11 C u0 p0 c0 {10,B} {12,B} {25,S} -12 C u0 p0 c0 {3,S} {7,B} {11,B} +12 C u0 p0 c0 {9,B} {11,B} {26,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {2,S} 17 H u0 p0 c0 {2,S} 18 *3 H u0 p0 c0 {4,S} 19 H u0 p0 c0 {4,S} 20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} 24 H u0 p0 c0 {10,S} 25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} -C12H13-55 -multiplicity 2 -1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 C u0 p0 c0 {2,S} {4,D} {13,S} -4 C u0 p0 c0 {3,D} {5,S} {19,S} -5 *2 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 *1 C u0 p0 c0 {5,S} {8,S} {20,S} {21,S} -8 C u0 p0 c0 {7,S} {9,B} {13,B} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} -11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 C u0 p0 c0 {11,B} {13,B} {25,S} -13 C u0 p0 c0 {3,S} {8,B} {12,B} +C12H12-5 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 *1 C u0 p0 c0 {1,S} {4,B} {6,B} +4 *2 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,B} {8,B} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 C u0 p0 c0 {5,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {21,S} +9 C u0 p0 c0 {4,B} {12,B} {24,S} +10 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {8,B} {12,B} {22,S} +12 C u0 p0 c0 {9,B} {11,B} {23,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} 17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {4,S} -20 *3 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} -25 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} -C12H13-56 -multiplicity 2 -1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 C u0 p0 c0 {2,S} {4,D} {13,S} -4 C u0 p0 c0 {3,D} {5,S} {19,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {6,S} {9,B} {13,B} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} -11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 C u0 p0 c0 {11,B} {13,B} {25,S} -13 C u0 p0 c0 {3,S} {8,B} {12,B} +C12H12-6 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 *2 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,B} {8,B} +6 *1 C u0 p0 c0 {3,B} {10,B} {18,S} +7 C u0 p0 c0 {5,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {21,S} +9 C u0 p0 c0 {4,B} {12,B} {24,S} +10 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {8,B} {12,B} {22,S} +12 C u0 p0 c0 {9,B} {11,B} {23,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} 17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {4,S} -20 *3 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} -25 H u0 p0 c0 {12,S} - -C9H13-76 -multiplicity 2 -1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {16,S} -4 *2 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,S} {7,S} {8,D} -7 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -8 C u0 p0 c0 {6,D} {9,S} {20,S} -9 C u0 p0 c0 {8,S} {10,D} {21,S} -10 C u0 p0 c0 {3,S} {9,D} {22,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} + +C12H12-7 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,B} {8,B} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 *1 C u0 p0 c0 {5,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {21,S} +9 C u0 p0 c0 {4,B} {12,B} {24,S} +10 *2 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {8,B} {12,B} {22,S} +12 C u0 p0 c0 {9,B} {11,B} {23,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} -C9H13-77 -multiplicity 2 -1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {9,S} {16,S} -4 *2 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {8,S} {18,S} -8 C u0 p0 c0 {7,S} {9,D} {19,S} -9 C u0 p0 c0 {3,S} {8,D} {10,S} -10 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +C12H12-8 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,B} {8,B} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 *2 C u0 p0 c0 {5,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {21,S} +9 C u0 p0 c0 {4,B} {12,B} {24,S} +10 *1 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {8,B} {12,B} {22,S} +12 C u0 p0 c0 {9,B} {11,B} {23,S} 13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} + +C12H13-53 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,D} {9,S} +6 C u0 p0 c0 {1,S} {10,D} {19,S} +7 C u0 p0 c0 {4,S} {12,D} {25,S} +8 C u0 p0 c0 {5,D} {10,S} {21,S} +9 C u0 p0 c0 {5,S} {11,D} {22,S} +10 C u0 p0 c0 {6,D} {8,S} {20,S} +11 C u0 p0 c0 {9,D} {12,S} {23,S} +12 C u0 p0 c0 {7,D} {11,S} {24,S} +13 *3 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} 16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {7,S} -C9H13-78 +C12H13-54 multiplicity 2 -1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {16,S} -4 *2 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {8,S} {9,S} -8 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -9 C u0 p0 c0 {7,S} {10,D} {21,S} -10 C u0 p0 c0 {3,S} {9,D} {22,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,B} {10,B} +6 C u0 p0 c0 {5,B} {8,S} {9,B} +7 C u0 p0 c0 {2,S} {8,D} {20,S} +8 C u0 p0 c0 {6,S} {7,D} {21,S} +9 C u0 p0 c0 {6,B} {11,B} {22,S} +10 C u0 p0 c0 {5,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {24,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {1,S} +15 *3 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} -C9H13-79 +C12H13-55 multiplicity 2 -1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} -4 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -5 *2 C u1 p0 c0 {3,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 C u0 p0 c0 {5,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {9,S} {20,S} -9 C u0 p0 c0 {8,S} {10,D} {21,S} -10 C u0 p0 c0 {3,S} {9,D} {22,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,S} {8,D} +5 C u0 p0 c0 {2,S} {6,B} {9,B} +6 C u0 p0 c0 {4,S} {5,B} {10,B} +7 *2 C u1 p0 c0 {2,S} {8,S} {20,S} +8 C u0 p0 c0 {4,D} {7,S} {21,S} +9 C u0 p0 c0 {5,B} {11,B} {22,S} +10 C u0 p0 c0 {6,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {24,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 *3 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} + +C12H13-56 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {7,S} {8,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {5,S} {7,D} +5 C u0 p0 c0 {4,S} {6,B} {10,B} +6 C u0 p0 c0 {5,B} {8,S} {9,B} +7 C u0 p0 c0 {2,S} {4,D} {21,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {20,S} +9 C u0 p0 c0 {6,B} {11,B} {22,S} +10 C u0 p0 c0 {5,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {24,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 *3 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} + +C9H13-76 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {4,S} {6,S} {8,D} +6 *2 C u1 p0 c0 {1,S} {5,S} {19,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {5,D} {9,S} {21,S} +9 C u0 p0 c0 {7,D} {8,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +C9H13-77 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {4,S} {7,D} +6 *2 C u1 p0 c0 {1,S} {8,S} {19,S} +7 C u0 p0 c0 {5,D} {9,S} {22,S} +8 C u0 p0 c0 {6,S} {9,D} {20,S} +9 C u0 p0 c0 {7,S} {8,D} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {8,S} 21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {7,S} + +C9H13-78 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {4,S} {8,D} {9,S} +6 *2 C u1 p0 c0 {1,S} {8,S} {19,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {5,D} {6,S} {21,S} +9 C u0 p0 c0 {5,S} {7,D} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +C9H13-79 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {18,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {9,S} {22,S} +9 C u0 p0 c0 {7,D} {8,S} {21,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} C14H15-40 multiplicity 2 -1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} -2 C u0 p0 c0 {1,S} {3,S} {8,D} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {19,S} -6 C u0 p0 c0 {5,S} {7,D} {20,S} -7 C u0 p0 c0 {6,D} {8,S} {21,S} -8 C u0 p0 c0 {2,D} {7,S} {22,S} -9 *3 C u0 p0 c0 {5,S} {10,S} {23,S} {24,S} -10 C u0 p0 c0 {9,S} {11,D} {15,S} -11 C u0 p0 c0 {10,D} {12,S} {25,S} -12 C u0 p0 c0 {11,S} {13,D} {26,S} -13 C u0 p0 c0 {12,D} {14,S} {27,S} -14 C u0 p0 c0 {13,S} {15,D} {28,S} -15 C u0 p0 c0 {10,S} {14,D} {29,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {12,S} -27 H u0 p0 c0 {13,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {15,S} +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {9,B} {10,B} +5 C u0 p0 c0 {3,S} {6,S} {8,D} +6 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +7 C u0 p0 c0 {1,S} {11,D} {22,S} +8 C u0 p0 c0 {5,D} {11,S} {24,S} +9 C u0 p0 c0 {4,B} {12,B} {25,S} +10 C u0 p0 c0 {4,B} {14,B} {29,S} +11 C u0 p0 c0 {7,D} {8,S} {23,S} +12 C u0 p0 c0 {9,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {10,B} {13,B} {28,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {10,S} C14H15-41 multiplicity 2 -1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {19,S} -4 C u0 p0 c0 {3,S} {5,D} {20,S} -5 C u0 p0 c0 {4,D} {6,S} {21,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 *1 C u0 p0 c0 {2,S} {6,S} {9,S} {22,S} -9 *3 C u0 p0 c0 {8,S} {10,S} {23,S} {24,S} -10 C u0 p0 c0 {9,S} {11,D} {15,S} -11 C u0 p0 c0 {10,D} {12,S} {25,S} -12 C u0 p0 c0 {11,S} {13,D} {26,S} -13 C u0 p0 c0 {12,D} {14,S} {27,S} -14 C u0 p0 c0 {13,S} {15,D} {28,S} -15 C u0 p0 c0 {10,S} {14,D} {29,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {12,S} -27 H u0 p0 c0 {13,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {15,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {3,S} {7,D} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {10,S} {21,S} +7 C u0 p0 c0 {4,D} {11,S} {22,S} +8 C u0 p0 c0 {5,B} {12,B} {25,S} +9 C u0 p0 c0 {5,B} {14,B} {29,S} +10 C u0 p0 c0 {6,S} {11,D} {24,S} +11 C u0 p0 c0 {7,S} {10,D} {23,S} +12 C u0 p0 c0 {8,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {9,B} {13,B} {28,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {9,S} C14H15-42 multiplicity 2 -1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} -2 C u0 p0 c0 {1,S} {3,S} {8,D} -3 C u0 p0 c0 {2,S} {4,D} {19,S} -4 C u0 p0 c0 {3,D} {5,S} {20,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {9,S} {21,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {2,D} {6,S} {22,S} -9 *3 C u0 p0 c0 {5,S} {10,S} {23,S} {24,S} -10 C u0 p0 c0 {9,S} {11,D} {15,S} -11 C u0 p0 c0 {10,D} {12,S} {25,S} -12 C u0 p0 c0 {11,S} {13,D} {26,S} -13 C u0 p0 c0 {12,D} {14,S} {27,S} -14 C u0 p0 c0 {13,S} {15,D} {28,S} -15 C u0 p0 c0 {10,S} {14,D} {29,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {12,S} -27 H u0 p0 c0 {13,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {15,S} +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {10,B} {11,B} +5 C u0 p0 c0 {3,S} {8,S} {9,D} +6 *2 C u1 p0 c0 {1,S} {9,S} {21,S} +7 C u0 p0 c0 {1,S} {8,D} {22,S} +8 C u0 p0 c0 {5,S} {7,D} {23,S} +9 C u0 p0 c0 {5,D} {6,S} {24,S} +10 C u0 p0 c0 {4,B} {12,B} {25,S} +11 C u0 p0 c0 {4,B} {14,B} {29,S} +12 C u0 p0 c0 {10,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {11,B} {13,B} {28,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {11,S} C14H15-43 multiplicity 2 -1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 C u0 p0 c0 {3,S} {6,D} {19,S} -6 C u0 p0 c0 {5,D} {7,S} {20,S} -7 C u0 p0 c0 {6,S} {8,D} {21,S} -8 C u0 p0 c0 {2,S} {7,D} {22,S} -9 *3 C u0 p0 c0 {2,S} {10,S} {23,S} {24,S} -10 C u0 p0 c0 {9,S} {11,D} {15,S} -11 C u0 p0 c0 {10,D} {12,S} {25,S} -12 C u0 p0 c0 {11,S} {13,D} {26,S} -13 C u0 p0 c0 {12,D} {14,S} {27,S} -14 C u0 p0 c0 {13,S} {15,D} {28,S} -15 C u0 p0 c0 {10,S} {14,D} {29,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {12,S} -27 H u0 p0 c0 {13,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {15,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {9,S} {20,S} +6 C u0 p0 c0 {1,S} {10,D} {21,S} +7 C u0 p0 c0 {4,B} {12,B} {25,S} +8 C u0 p0 c0 {4,B} {14,B} {29,S} +9 C u0 p0 c0 {5,S} {11,D} {22,S} +10 C u0 p0 c0 {6,D} {11,S} {24,S} +11 C u0 p0 c0 {9,D} {10,S} {23,S} +12 C u0 p0 c0 {7,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {8,B} {13,B} {28,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {8,S} C15H17-45 multiplicity 2 -1 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -2 C u0 p0 c0 {1,S} {3,S} {8,D} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {20,S} -6 C u0 p0 c0 {5,S} {7,D} {21,S} -7 C u0 p0 c0 {6,D} {8,S} {22,S} -8 C u0 p0 c0 {2,D} {7,S} {23,S} -9 *3 C u0 p0 c0 {5,S} {10,S} {11,S} {24,S} -10 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -11 C u0 p0 c0 {9,S} {12,D} {16,S} -12 C u0 p0 c0 {11,D} {13,S} {28,S} -13 C u0 p0 c0 {12,S} {14,D} {29,S} -14 C u0 p0 c0 {13,D} {15,S} {30,S} -15 C u0 p0 c0 {14,S} {16,D} {31,S} -16 C u0 p0 c0 {11,S} {15,D} {32,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {13,S} -30 H u0 p0 c0 {14,S} -31 H u0 p0 c0 {15,S} -32 H u0 p0 c0 {16,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {10,B} {11,B} +6 C u0 p0 c0 {4,S} {7,S} {9,D} +7 *2 C u1 p0 c0 {2,S} {6,S} {24,S} +8 C u0 p0 c0 {2,S} {12,D} {25,S} +9 C u0 p0 c0 {6,D} {12,S} {27,S} +10 C u0 p0 c0 {5,B} {13,B} {28,S} +11 C u0 p0 c0 {5,B} {15,B} {32,S} +12 C u0 p0 c0 {8,D} {9,S} {26,S} +13 C u0 p0 c0 {10,B} {14,B} {29,S} +14 C u0 p0 c0 {13,B} {15,B} {30,S} +15 C u0 p0 c0 {11,B} {14,B} {31,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {11,S} C15H17-46 multiplicity 2 -1 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {20,S} -4 C u0 p0 c0 {3,S} {5,D} {21,S} -5 C u0 p0 c0 {4,D} {6,S} {22,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 *1 C u0 p0 c0 {2,S} {6,S} {9,S} {23,S} -9 *3 C u0 p0 c0 {8,S} {10,S} {11,S} {24,S} -10 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -11 C u0 p0 c0 {9,S} {12,D} {16,S} -12 C u0 p0 c0 {11,D} {13,S} {28,S} -13 C u0 p0 c0 {12,S} {14,D} {29,S} -14 C u0 p0 c0 {13,D} {15,S} {30,S} -15 C u0 p0 c0 {14,S} {16,D} {31,S} -16 C u0 p0 c0 {11,S} {15,D} {32,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {13,S} -30 H u0 p0 c0 {14,S} -31 H u0 p0 c0 {15,S} -32 H u0 p0 c0 {16,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {4,S} {8,D} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {2,S} {11,S} {24,S} +8 C u0 p0 c0 {5,D} {12,S} {25,S} +9 C u0 p0 c0 {6,B} {13,B} {28,S} +10 C u0 p0 c0 {6,B} {15,B} {32,S} +11 C u0 p0 c0 {7,S} {12,D} {27,S} +12 C u0 p0 c0 {8,S} {11,D} {26,S} +13 C u0 p0 c0 {9,B} {14,B} {29,S} +14 C u0 p0 c0 {13,B} {15,B} {30,S} +15 C u0 p0 c0 {10,B} {14,B} {31,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {10,S} C15H17-47 multiplicity 2 -1 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -2 C u0 p0 c0 {1,S} {3,S} {8,D} -3 C u0 p0 c0 {2,S} {4,D} {20,S} -4 C u0 p0 c0 {3,D} {5,S} {21,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {9,S} {22,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {2,D} {6,S} {23,S} -9 *3 C u0 p0 c0 {5,S} {10,S} {11,S} {24,S} -10 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -11 C u0 p0 c0 {9,S} {12,D} {16,S} -12 C u0 p0 c0 {11,D} {13,S} {28,S} -13 C u0 p0 c0 {12,S} {14,D} {29,S} -14 C u0 p0 c0 {13,D} {15,S} {30,S} -15 C u0 p0 c0 {14,S} {16,D} {31,S} -16 C u0 p0 c0 {11,S} {15,D} {32,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {13,S} -30 H u0 p0 c0 {14,S} -31 H u0 p0 c0 {15,S} -32 H u0 p0 c0 {16,S} - -C15H17-48 -multiplicity 2 -1 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {20,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {5,S} {21,S} -5 C u0 p0 c0 {4,S} {6,D} {22,S} -6 C u0 p0 c0 {5,D} {7,S} {23,S} -7 C u0 p0 c0 {6,S} {8,D} {24,S} -8 C u0 p0 c0 {3,S} {7,D} {25,S} -9 *1 C u0 p0 c0 {2,S} {10,S} {11,S} {16,S} -10 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} -11 *2 C u1 p0 c0 {9,S} {12,S} {13,S} -12 H u0 p0 c0 {11,S} -13 C u0 p0 c0 {11,S} {14,D} {29,S} -14 C u0 p0 c0 {13,D} {15,S} {30,S} -15 C u0 p0 c0 {14,S} {16,D} {31,S} -16 C u0 p0 c0 {9,S} {15,D} {32,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {11,B} {12,B} +6 C u0 p0 c0 {4,S} {9,S} {10,D} +7 *2 C u1 p0 c0 {2,S} {10,S} {24,S} +8 C u0 p0 c0 {2,S} {9,D} {25,S} +9 C u0 p0 c0 {6,S} {8,D} {26,S} +10 C u0 p0 c0 {6,D} {7,S} {27,S} +11 C u0 p0 c0 {5,B} {13,B} {28,S} +12 C u0 p0 c0 {5,B} {15,B} {32,S} +13 C u0 p0 c0 {11,B} {14,B} {29,S} +14 C u0 p0 c0 {13,B} {15,B} {30,S} +15 C u0 p0 c0 {12,B} {14,B} {31,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} 21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} 24 H u0 p0 c0 {7,S} 25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} 27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} 29 H u0 p0 c0 {13,S} 30 H u0 p0 c0 {14,S} 31 H u0 p0 c0 {15,S} -32 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {12,S} + +C15H17-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {16,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {10,S} {23,S} +7 C u0 p0 c0 {1,S} {11,D} {24,S} +8 C u0 p0 c0 {5,B} {12,B} {25,S} +9 C u0 p0 c0 {5,B} {14,B} {29,S} +10 C u0 p0 c0 {6,S} {15,D} {30,S} +11 C u0 p0 c0 {7,D} {15,S} {32,S} +12 C u0 p0 c0 {8,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {9,B} {13,B} {28,S} +15 C u0 p0 c0 {10,D} {11,S} {31,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {11,S} C8H10-7 -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {4,B} {5,B} -4 *2 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {4,B} {5,B} +4 *2 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} C14H15-44 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -4 *3 C u0 p0 c0 {1,S} {7,B} {8,B} -5 *2 C u1 p0 c0 {1,S} {10,S} {20,S} -6 C u0 p0 c0 {1,S} {9,D} {21,S} -7 C u0 p0 c0 {4,B} {12,B} {24,S} -8 C u0 p0 c0 {4,B} {13,B} {25,S} -9 C u0 p0 c0 {6,D} {14,S} {27,S} -10 C u0 p0 c0 {5,S} {14,D} {29,S} -11 C u0 p0 c0 {12,B} {13,B} {22,S} -12 C u0 p0 c0 {7,B} {11,B} {23,S} -13 C u0 p0 c0 {8,B} {11,B} {26,S} -14 C u0 p0 c0 {9,S} {10,D} {28,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {11,S} -23 H u0 p0 c0 {12,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {13,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {10,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {10,S} {20,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 C u0 p0 c0 {4,B} {12,B} {24,S} +8 C u0 p0 c0 {4,B} {13,B} {25,S} +9 C u0 p0 c0 {6,D} {14,S} {27,S} +10 C u0 p0 c0 {5,S} {14,D} {29,S} +11 C u0 p0 c0 {12,B} {13,B} {22,S} +12 C u0 p0 c0 {7,B} {11,B} {23,S} +13 C u0 p0 c0 {8,B} {11,B} {26,S} +14 C u0 p0 c0 {9,S} {10,D} {28,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {10,S} C12H10-3 -1 *1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 C u0 p0 c0 {1,S} {5,B} {6,B} -3 *2 C u0 p0 c0 {1,B} {8,B} {15,S} -4 C u0 p0 c0 {1,B} {9,B} {16,S} -5 C u0 p0 c0 {2,B} {10,B} {18,S} -6 C u0 p0 c0 {2,B} {12,B} {22,S} -7 C u0 p0 c0 {8,B} {9,B} {13,S} -8 C u0 p0 c0 {3,B} {7,B} {14,S} -9 C u0 p0 c0 {4,B} {7,B} {17,S} -10 C u0 p0 c0 {5,B} {11,B} {19,S} -11 C u0 p0 c0 {10,B} {12,B} {20,S} -12 C u0 p0 c0 {6,B} {11,B} {21,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {11,S} -21 H u0 p0 c0 {12,S} -22 H u0 p0 c0 {6,S} +1 *1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 *2 C u0 p0 c0 {1,B} {8,B} {15,S} +4 C u0 p0 c0 {1,B} {9,B} {16,S} +5 C u0 p0 c0 {2,B} {10,B} {18,S} +6 C u0 p0 c0 {2,B} {12,B} {22,S} +7 C u0 p0 c0 {8,B} {9,B} {13,S} +8 C u0 p0 c0 {3,B} {7,B} {14,S} +9 C u0 p0 c0 {4,B} {7,B} {17,S} +10 C u0 p0 c0 {5,B} {11,B} {19,S} +11 C u0 p0 c0 {10,B} {12,B} {20,S} +12 C u0 p0 c0 {6,B} {11,B} {21,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {6,S} C14H15-55 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -4 C u0 p0 c0 {1,S} {7,B} {8,B} -5 *2 C u1 p0 c0 {1,S} {10,S} {20,S} -6 C u0 p0 c0 {1,S} {9,D} {21,S} -7 C u0 p0 c0 {4,B} {12,B} {24,S} -8 C u0 p0 c0 {4,B} {13,B} {25,S} -9 C u0 p0 c0 {6,D} {14,S} {27,S} -10 C u0 p0 c0 {5,S} {14,D} {29,S} -11 C u0 p0 c0 {12,B} {13,B} {22,S} -12 C u0 p0 c0 {7,B} {11,B} {23,S} -13 C u0 p0 c0 {8,B} {11,B} {26,S} -14 C u0 p0 c0 {9,S} {10,D} {28,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {11,S} -23 H u0 p0 c0 {12,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {13,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {10,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {10,S} {20,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 C u0 p0 c0 {4,B} {12,B} {24,S} +8 C u0 p0 c0 {4,B} {13,B} {25,S} +9 C u0 p0 c0 {6,D} {14,S} {27,S} +10 C u0 p0 c0 {5,S} {14,D} {29,S} +11 C u0 p0 c0 {12,B} {13,B} {22,S} +12 C u0 p0 c0 {7,B} {11,B} {23,S} +13 C u0 p0 c0 {8,B} {11,B} {26,S} +14 C u0 p0 c0 {9,S} {10,D} {28,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {10,S} C7H9-72 multiplicity 2 @@ -84765,22 +84765,587 @@ multiplicity 2 OCCdNj_p multiplicity 2 -1 O u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 N u1 p1 c0 {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {3,S} {8,S} +2 N u1 p1 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} OCNdCj_p multiplicity 2 -1 O u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 N u0 p1 c0 {2,S} {4,D} -4 C u1 p0 c0 {3,D} {5,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,S} {7,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u1 p0 c0 {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} + +CF3CCH +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *2 C u0 p0 c0 {4,S} {6,T} +6 *1 C u0 p0 c0 {5,T} {7,S} +7 H u0 p0 c0 {6,S} + +CF3CCH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u1 p0 c0 {4,S} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CFCHCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {8,S} +7 C u1 p0 c0 {4,S} {6,D} +8 H u0 p0 c0 {6,S} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} + +C2HF +1 F u0 p3 c0 {3,S} +2 *1 C u0 p0 c0 {3,T} {4,S} +3 *2 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +CH-CFCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 C u1 p0 c0 {6,D} {8,S} +8 H u0 p0 c0 {7,S} + +C2HF_2 +1 F u0 p3 c0 {3,S} +2 *2 C u0 p0 c0 {3,T} {4,S} +3 *1 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +C6H2-2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 *1 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 *2 C u0 p0 c0 {3,T} {7,S} +6 C u0 p0 c0 {4,T} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +C6H3-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,D} {7,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 *2 C u1 p0 c0 {1,D} {8,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {9,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} + +C5H5O +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C5H4O +1 *2 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {4,S} {7,S} +3 C u0 p0 c0 {2,D} {5,S} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 *1 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {4,D} {5,S} {10,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} + +C5H4O-2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {4,D} {7,S} +4 *2 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {2,S} {5,D} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +C5H5O-2 +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {6,S} +5 C u0 p0 c0 {3,S} {6,D} {10,S} +6 C u0 p0 c0 {4,S} {5,D} {11,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C5H5O-3 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {6,S} {9,S} +6 C u0 p0 c0 {3,D} {5,S} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {1,S} + +C5H4O-3 +1 *1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {6,S} {9,S} +6 C u0 p0 c0 {3,D} {5,S} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +F +multiplicity 2 +1 *3 F u1 p3 c0 + +C2F4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *2 C u0 p0 c0 {3,S} {4,S} {5,D} + +C2F5 +multiplicity 2 +1 *3 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *2 C u1 p0 c0 {4,S} {5,S} {6,S} + +C3H2BrF3 +1 Br u0 p3 c0 {6,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +7 *2 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +C3H3BrF3 +multiplicity 2 +1 Br u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 *2 C u1 p0 c0 {5,S} {9,S} {10,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} + +Br +multiplicity 2 +1 *3 Br u1 p3 c0 + +C3H3F3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *1 C u0 p0 c0 {4,S} {6,D} {7,S} +6 *2 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} + +C3H3BrF3-2 +multiplicity 2 +1 *3 Br u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 *2 C u1 p0 c0 {5,S} {9,S} {10,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} + +C3HBrF3 +multiplicity 2 +1 *3 Br u0 p3 c0 {6,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +7 *2 C u1 p0 c0 {6,D} {8,S} +8 H u0 p0 c0 {7,S} + +C3HF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *1 C u0 p0 c0 {4,S} {6,T} +6 *2 C u0 p0 c0 {5,T} {7,S} +7 H u0 p0 c0 {6,S} + +C3H2F3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +5 *1 C u0 p0 c0 {6,D} {7,S} {8,S} +6 *2 C u1 p0 c0 {4,S} {5,D} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +C3HF4 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *3 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *1 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *2 C u1 p0 c0 {6,D} {8,S} +8 H u0 p0 c0 {7,S} + +C3HF4-2 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 *3 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *1 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *2 C u1 p0 c0 {6,D} {8,S} +8 H u0 p0 c0 {7,S} + +C3H2F4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *2 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *1 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +C3H3F4 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +6 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *2 C u1 p0 c0 {4,S} {5,S} {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} + +C3H3F4O +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 *2 O u1 p2 c0 {6,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +8 *3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} + +C2F4O +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 *2 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *1 C u0 p0 c0 {4,S} {5,D} {6,S} + +C3H3F4O-2 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 F u0 p3 c0 {8,S} +5 *2 O u1 p2 c0 {6,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} + +C2H3FO +1 F u0 p3 c0 {4,S} +2 *2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C3H2F4-2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *1 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *2 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +C3H3F4-2 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 *2 C u1 p0 c0 {5,S} {9,S} {10,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} + +C3H3F4-3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 *2 C u1 p0 c0 {5,S} {9,S} {10,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} + +C2H3F +1 F u0 p3 c0 {3,S} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C3H2F4O +multiplicity 3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {8,S} +5 *3 O u1 p2 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +7 *1 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +8 *2 C u1 p0 c0 {4,S} {6,S} {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} + +C3H2F4O-2 +multiplicity 3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {8,S} +5 *2 O u1 p2 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +7 *1 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +8 C u1 p0 c0 {4,S} {6,S} {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} + +C3HF4O +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 *2 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u1 p0 c0 {4,S} {6,S} {8,S} +8 *1 C u0 p0 c0 {5,D} {7,S} {9,S} +9 H u0 p0 c0 {8,S} + +C3H2F4O-3 +multiplicity 3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 *3 O u1 p2 c0 {6,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +8 *2 C u1 p0 c0 {6,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} + +C3H2F4O-4 +multiplicity 3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 *2 O u1 p2 c0 {6,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +8 C u1 p0 c0 {6,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} + +C2H2FO +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 *2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C3H2F4O-5 +multiplicity 3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 *2 O u1 p2 c0 {6,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +8 *3 C u1 p0 c0 {6,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} + +C3H3F4O-3 +multiplicity 2 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 *3 O u0 p2 c0 {6,S} {11,S} +6 *1 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 *2 C u1 p0 c0 {4,S} {6,S} {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} + +C3H3F4O-4 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 F u0 p3 c0 {8,S} +5 *2 O u1 p2 c0 {7,S} +6 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +8 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} + +C2HF4 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *3 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +C3H3F4O-5 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {8,S} {11,S} +6 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +7 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +8 *2 C u1 p0 c0 {5,S} {6,S} {10,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {5,S} + +C2H3FO-2 +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {3,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {4,D} {5,S} +4 *1 C u0 p0 c0 {1,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +C3H3F4O-6 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 *3 O u0 p2 c0 {6,S} {11,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +8 *2 C u1 p0 c0 {6,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 601ab86e0b..3ef2416d1e 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -58036,3 +58036,604 @@ pivots: [1, 2], dihedral: [6, 1, 2, 7], rotor symmetry: 1, max scan energy: 21.39 kJ/mol """, ) + +entry( + index = 2894, + label = "CF3CCH + H <=> CF3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 2895, + label = "CFCHCF3 <=> CF3 + C2HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(55000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 2896, + label = "CH-CFCF3 <=> CF3 + C2HF_2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(45000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) +entry( + index = 2897, + label = "CH3 + C2H2 <=> C3H5-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.2e+35,'cm^3/(mol*s)'), n=-7.76, Ea=(13300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> CH3CHCH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H2 + CH3 <=> CH3CHCH +""", +) + +entry( + index = 2898, + label = "C2H3 + C2H2 <=> C4H5-8", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.3e+38,'cm^3/(mol*s)'), n=-8.76, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> nC4H5""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H3 + C2H2 <=> nC4H5 +""", +) + +entry( + index = 2899, + label = "CH3 + C2H4 <=> C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H4 + CH3 <=> nC3H7""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H4 + CH3 <=> nC3H7 +""", +) + +entry( + index = 2900, + label = "C2H3 + C2H4 <=> C4H7-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7.93e+38,'cm^3/(mol*s)'), n=-8.47, Ea=(14220,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H4 + C2H3 <=> C4H7""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H4 + C2H3 <=> C4H7 +""", +) + +entry( + index = 2901, + label = "H + C3H4-3 <=> C3H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.46e+42,'cm^3/(mol*s)'), n=-9.43, Ea=(11190,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is aC3H4 + H <=> CH3CCH2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: aC3H4 + H <=> CH3CCH2 +""", +) + +entry( + index = 2902, + label = "H + C3H4 <=> C3H5-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.52e+59,'cm^3/(mol*s)'), n=-13.54, Ea=(26949,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is aC3H4 + H <=> aC3H5""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: aC3H4 + H <=> aC3H5 +""", +) + +entry( + index = 2903, + label = "CH3 + C3H4 <=> C4H7-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is aC3H4 + CH3 <=> iC4H7""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: aC3H4 + CH3 <=> iC4H7 +""", +) + +entry( + index = 2904, + label = "H + C3H4-2 <=> C3H5-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.66e+47,'cm^3/(mol*s)'), n=-10.58, Ea=(13690,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is pC3H4 + H <=> CH3CCH2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: pC3H4 + H <=> CH3CCH2 +""", +) + +entry( + index = 2905, + label = "H + C3H4-4 <=> C3H5-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+28,'cm^3/(mol*s)'), n=-5.74, Ea=(4300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is pC3H4 + H <=> CH3CHCH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: pC3H4 + H <=> CH3CHCH +""", +) + +entry( + index = 2906, + label = "H + C4H2-2 <=> C4H3-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.1e+42,'cm^3/(mol*s)'), n=-8.72, Ea=(15300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H2 + H <=> nC4H3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H2 + H <=> nC4H3 +""", +) + +entry( + index = 2907, + label = "H + C4H2 <=> C4H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H2 + H <=> iC4H3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H2 + H <=> iC4H3 +""", +) + +entry( + index = 2908, + label = "H + C4H4-2 <=> C4H5-7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(16500,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H4 + H <=> nC4H5""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H4 + H <=> nC4H5 +""", +) + +entry( + index = 2909, + label = "H + C4H4-3 <=> C4H5-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.9e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(17700,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H4 + H <=> iC4H5""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H4 + H <=> iC4H5 +""", +) + +entry( + index = 2910, + label = "C4H7-11 <=> C4H6-2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.48e+53,'s^-1'), n=-12.3, Ea=(52000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H7 <=> C4H6 + H""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H7 <=> C4H6 + H +""", +) + +entry( + index = 2911, + label = "C2H5 + C2H4 <=> C4H9-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H4 + C2H5 <=> pC4H9""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H4 + C2H5 <=> pC4H9 +""", +) + +entry( + index = 2912, + label = "H + C6H2-2 <=> C6H3-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H2 + H <=> C6H3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H2 + H <=> C6H3 +""", +) + +entry( + index = 2913, + label = "C5H5O <=> C5H4O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H5O(2,4) <=> C5H4O + H""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H5O(2,4) <=> C5H4O + H +""", +) + +entry( + index = 2914, + label = "H + C5H4O-2 <=> C5H5O-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H4O + H <=> C5H5O(1,3)""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H4O + H <=> C5H5O(1,3) +""", +) + +entry( + index = 2915, + label = "C5H5O-3 <=> C5H4O-3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e+13,'s^-1'), n=0, Ea=(48000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H4OH <=> C5H4O + H""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H4OH <=> C5H4O + H +""", +) + +entry( + index = 2916, + label = "OH + C2H4 <=> C2H5O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.41e+11,'cm^3/(mol*s)'), n=0, Ea=(-2385,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H4 + OH <=> C2H4OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H4 + OH <=> C2H4OH +""", +) + +entry( + index = 2917, + label = "F + C2F4 <=> C2F5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF2:CF2 + F <=> CF3-CF2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF2:CF2 + F <=> CF3-CF2 +""", +) + +entry( + index = 2918, + label = "H + C3H2BrF3 <=> C3H3BrF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BTP + H <=> CF3CHBRCH2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BTP + H <=> CF3CHBRCH2 +""", +) + +entry( + index = 2919, + label = "Br + C3H3F3 <=> C3H3BrF3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2630,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3CHCH2 + BR <=> CF3CHBRCH2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3CHCH2 + BR <=> CF3CHBRCH2 +""", +) + +entry( + index = 2920, + label = "C3HBrF3 <=> C3HF3 + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(7170,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3CBRCH <=> CF3CCH + BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3CBRCH <=> CF3CCH + BR +""", +) + +entry( + index = 2921, + label = "H + CF3CCH <=> C3H2F3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3CCH + H <=> CF3CCH2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3CCH + H <=> CF3CCH2 +""", +) + +entry( + index = 2922, + label = "C3HF4 <=> C3HF3 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.404e+10,'s^-1'), n=0, Ea=(36700,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is Z-CHCFCF3 <=> F + CF3CCH""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: Z-CHCFCF3 <=> F + CF3CCH +""", +) + +entry( + index = 2923, + label = "C3HF4-2 <=> C2HF_2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.246e+10,'s^-1'), n=0, Ea=(38356,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is E-CHCFCF3 <=> C2HF + CF3""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: E-CHCFCF3 <=> C2HF + CF3 +""", +) + +entry( + index = 2924, + label = "H + C3H2F4 <=> C3H3F4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.635e+12,'cm^3/(mol*s)'), n=0, Ea=(588,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CFCF3 + H <=> CH3CFCF3""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH2CFCF3 + H <=> CH3CFCF3 +""", +) + +entry( + index = 2925, + label = "C3H3F4O <=> C2F4O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.128e+07,'s^-1'), n=0, Ea=(5919,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3COFCF3 <=> CH3 + CF3COF""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH3COFCF3 <=> CH3 + CF3COF +""", +) + +entry( + index = 2926, + label = "C3H3F4O-2 <=> C2H3FO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.982e+09,'s^-1'), n=0, Ea=(4542,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3COFCF3 <=> CF3 + CH3COF""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH3COFCF3 <=> CF3 + CH3COF +""", +) + +entry( + index = 2927, + label = "H + C3H2F4-2 <=> C3H3F4-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.154e+09,'cm^3/(mol*s)'), n=0, Ea=(128,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CFCF3 + H <=> CH2CHFCF3""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH2CFCF3 + H <=> CH2CHFCF3 +""", +) + +entry( + index = 2928, + label = "C3H3F4-3 <=> C2H3F + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.68e+12,'s^-1'), n=0, Ea=(29473,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CHFCF3 <=> CH2:CHF + CF3""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH2CHFCF3 <=> CH2:CHF + CF3 +""", +) + +entry( + index = 2929, + label = "O + C3H2F4 <=> C3H2F4O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.692e+07,'cm^3/(mol*s)'), n=1.64, Ea=(977,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CH2OCFCF3""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH2CFCF3 + O <=> CH2OCFCF3 +""", +) + +entry( + index = 2930, + label = "C3H2F4O-2 <=> C3HF4O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.025e+09,'s^-1'), n=1.524, Ea=(16656,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2OCFCF3 <=> CHOCFCF3 + H""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH2OCFCF3 <=> CHOCFCF3 + H +""", +) + +entry( + index = 2931, + label = "O + C3H2F4-2 <=> C3H2F4O-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(341500,'cm^3/(mol*s)'), n=2.187, Ea=(304,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CH2COFCF3""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH2CFCF3 + O <=> CH2COFCF3 +""", +) + +entry( + index = 2932, + label = "C3H2F4O-4 <=> C2H2FO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.293e+13,'s^-1'), n=0.281, Ea=(5580,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2COFCF3 <=> CH2COF + CF3""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH2COFCF3 <=> CH2COF + CF3 +""", +) + +entry( + index = 2933, + label = "C3H2F4O-5 <=> C2F4O + CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.616e+11,'s^-1'), n=1.132, Ea=(18465,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2COFCF3 <=> CF3COF + CH2""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH2COFCF3 <=> CF3COF + CH2 +""", +) + +entry( + index = 2934, + label = "OH + C3H2F4 <=> C3H3F4O-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.235e+08,'cm^3/(mol*s)'), n=0, Ea=(5078,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH2OHCFCF3""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH2CFCF3 + OH <=> CH2OHCFCF3 +""", +) + +entry( + index = 2935, + label = "C3H3F4O-4 <=> CH2O + C2HF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.228e+16,'s^-1'), n=-0.991, Ea=(6851,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2OCHFCF3 <=> CH2O + CF3-CHF""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH2OCHFCF3 <=> CH2O + CF3-CHF +""", +) + +entry( + index = 2936, + label = "C3H3F4O-5 <=> C2H3FO-2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.446e+15,'s^-1'), n=0, Ea=(38560,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHOHCHFCF3 <=> CF3 + CHFCHOH""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CHOHCHFCF3 <=> CF3 + CHFCHOH +""", +) + +entry( + index = 2937, + label = "OH + C3H2F4-2 <=> C3H3F4O-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.297e+09,'cm^3/(mol*s)'), n=0, Ea=(6681,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH2COHFCF3""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH2CFCF3 + OH <=> CH2COHFCF3 +""", +) + From d4e98817a5128ea281950ace2904fb5a520a375e Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 15:31:29 -0400 Subject: [PATCH 13/45] added halogen nodes to 1,2_Insertion_carbene family tree --- .../families/1,2_Insertion_carbene/groups.py | 774 ++++++++++++++++-- 1 file changed, 706 insertions(+), 68 deletions(-) diff --git a/input/kinetics/families/1,2_Insertion_carbene/groups.py b/input/kinetics/families/1,2_Insertion_carbene/groups.py index fcc6c06296..283d2ffc7f 100644 --- a/input/kinetics/families/1,2_Insertion_carbene/groups.py +++ b/input/kinetics/families/1,2_Insertion_carbene/groups.py @@ -25,26 +25,157 @@ group = """ 1 *1 C2s u0 p1 {2,S} {3,S} +2 [H,Val7] u0 px {1,S} +3 [H,Val7] u0 px {1,S} +""", + kinetics = None, +) + +entry( + index = 1000, + label = "carbene-HH", + group = +""" +1 *1 C2s u0 p1 {2,S} {3,S} 2 H u0 p0 {1,S} 3 H u0 p0 {1,S} """, kinetics = None, ) +entry( + index = 1001, + label = "carbene-YHY", + group = +""" +1 *1 C2s u0 p1 {2,S} {3,S} +2 Val7 u0 p3 {1,S} +3 [H,Val7] u0 px {1,S} +""", + kinetics = None, +) + +entry( + index = 1002, + label = "carbene-YY", + group = +""" +1 *1 C2s u0 p1 {2,S} {3,S} +2 Val7 u0 p3 {1,S} +3 Val7 u0 p3 {1,S} +""", + kinetics = None, +) + +entry( + index = 10020, + label = "carbene-YH", + group = +""" +1 *1 C2s u0 p1 {2,S} {3,S} +2 Val7 u0 p3 {1,S} +3 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1003, + label = "carbene-HF", + group = +""" +1 *1 C2s u0 p1 {2,S} {3,S} +2 F1s u0 p3 {1,S} +3 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1004, + label = "carbene-FF", + group = +""" +1 *1 C2s u0 p1 {2,S} {3,S} +2 F1s u0 p3 {1,S} +3 F1s u0 p3 {1,S} +""", + kinetics = None, +) + +entry( + index = 1005, + label = "carbene-HCl", + group = +""" +1 *1 C2s u0 p1 {2,S} {3,S} +2 Cl1s u0 p3 {1,S} +3 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1006, + label = "carbene-ClCl", + group = +""" +1 *1 C2s u0 p1 {2,S} {3,S} +2 Cl1s u0 p3 {1,S} +3 Cl1s u0 p3 {1,S} +""", + kinetics = None, +) + +entry( + index = 1007, + label = "carbene-HBr", + group = +""" +1 *1 C2s u0 p1 {2,S} {3,S} +2 Br1s u0 p3 {1,S} +3 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1008, + label = "carbene-BrBr", + group = +""" +1 *1 C2s u0 p1 {2,S} {3,S} +2 Br1s u0 p3 {1,S} +3 Br1s u0 p3 {1,S} +""", + kinetics = None, +) + entry( index = 1, label = "RR'", - group = "OR{R_H, R_R'}", + group = "OR{R_HY, R_R'}", kinetics = None, ) entry( index = 2, + label = "R_HY", + group = +""" +1 *2 [H,Cs,Cd,Cb,Ct,O,Sis,Sid,N,S,Val7] u0 {2,S} +2 *3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2000, label = "R_H", group = """ -1 *2 [H,Cs,Cd,Cb,Ct,O,Sis,Sid,N,S] u0 {2,S} -2 *3 H u0 {1,S} +1 *2 [H,Cs,Cd,Cb,Ct,O,Sis,Sid,N,S,Val7] u0 {2,S} +2 *3 H u0 {1,S} """, kinetics = None, ) @@ -60,6 +191,83 @@ kinetics = None, ) +entry( + index = 3000, + label = "YH", + group = +""" +1 *2 Val7 u0 {2,S} +2 *3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3001, + label = "FH", + group = +""" +1 *2 F1s u0 p3 {2,S} +2 *3 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3002, + label = "ClH", + group = +""" +1 *2 Cl1s u0 p3 {2,S} +2 *3 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3003, + label = "BrH", + group = +""" +1 *2 Br1s u0 p3 {2,S} +2 *3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3004, + label = "FF", + group = +""" +1 *2 F1s u0 p3 {2,S} +2 *3 F1s u0 p3 {1,S} +""", + kinetics = None, +) + +entry( + index = 3005, + label = "ClCl", + group = +""" +1 *2 Cl1s u0 p3 {2,S} +2 *3 Cl1s u0 p3 {1,S} +""", + kinetics = None, +) + +entry( + index = 3006, + label = "BrBr", + group = +""" +1 *2 Br1s u0 p3 {2,S} +2 *3 Br1s u0 p3 {1,S} +""", + kinetics = None, +) + entry( index = 4, label = "Ct_H", @@ -84,6 +292,58 @@ kinetics = None, ) +entry( + index = 5000, + label = "acetylene-YH", + group = +""" +1 *2 Ct u0 {2,S} {3,T} +2 *3 H u0 {1,S} +3 Ct u0 {1,T} {4,S} +4 [H,Val7] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 5001, + label = "acetylene-F", + group = +""" +1 *2 Ct u0 {2,S} {3,T} +2 *3 H u0 {1,S} +3 Ct u0 {1,T} {4,S} +4 F1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 5002, + label = "acetylene-Cl", + group = +""" +1 *2 Ct u0 {2,S} {3,T} +2 *3 H u0 {1,S} +3 Ct u0 {1,T} {4,S} +4 Cl1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 5003, + label = "acetylene-Br", + group = +""" +1 *2 Ct u0 {2,S} {3,T} +2 *3 H u0 {1,S} +3 Ct u0 {1,T} {4,S} +4 Br1s u0 {3,S} +""", + kinetics = None, +) + entry( index = 6, label = "RO_H", @@ -158,6 +418,58 @@ kinetics = None, ) +entry( + index = 1100, + label = "Cd_pri-YH", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 *3 H u0 {1,S} +4 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11001, + label = "Cd_pri-F", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 *3 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11002, + label = "Cd_pri-Cl", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 *3 H u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11003, + label = "Cd_pri-Br", + group = +""" +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 *3 H u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + entry( index = 12, label = "ethene", @@ -266,7 +578,7 @@ ) entry( - index = 20, + index = 20000, label = "C_methane", group = """ @@ -279,6 +591,62 @@ kinetics = None, ) +entry( + index = 20001, + label = "C_methane-YH", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 20002, + label = "C_methane-HFFF", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 20003, + label = "C_methane-HClClCl", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 20004, + label = "C_methane-HBrBrBr", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + entry( index = 21, label = "C_pri", @@ -293,6 +661,62 @@ kinetics = None, ) +entry( + index = 2100, + label = "C_pri-YH", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2103, + label = "C_pri-FF", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2101, + label = "C_pri-ClCl", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2102, + label = "C_pri-BrBr", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 R!H u0 {1,S} +""", + kinetics = None, +) + entry( index = 22, label = "C_pri/NonDeC", @@ -391,6 +815,62 @@ kinetics = None, ) +entry( + index = 2800, + label = "C_sec-YH", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 [H,Val7] u0 {1,S} +4 R!H u0 {1,S} +5 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2801, + label = "C_sec-F", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 F1s u0 {1,S} +4 R!H u0 {1,S} +5 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2802, + label = "C_sec-Cl", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 Cl1s u0 {1,S} +4 R!H u0 {1,S} +5 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2803, + label = "C_sec-Br", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 Br1s u0 {1,S} +4 R!H u0 {1,S} +5 R!H u0 {1,S} +""", + kinetics = None, +) + entry( index = 29, label = "C/H2/NonDeC", @@ -762,9 +1242,9 @@ """ 1 *2 [Cs,Sis,N] u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *3 [Cs,Cd,Cb,Ct,Sis,Sid,N,S] u0 c0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -783,6 +1263,62 @@ kinetics = None, ) +entry( + index = 5601, + label = "Cs_Cs-YH", + group = +""" +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u0 c0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5602, + label = "Cs_Cs-FFF", + group = +""" +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u0 c0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5603, + label = "Cs_Cs-ClClCl", + group = +""" +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u0 c0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5604, + label = "Cs_Cs-BrBrBr", + group = +""" +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u0 c0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + entry( index = 57, label = "C_methyl_C_methyl", @@ -865,6 +1401,62 @@ kinetics = None, ) +entry( + index = 6100, + label = "Cs_Cd-YH", + group = +""" +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u0 c0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 6101, + label = "Cs_Cd-FFF", + group = +""" +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u0 c0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +5 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 6102, + label = "Cs_Cd-ClClCl", + group = +""" +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u0 c0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 6103, + label = "Cs_Cd-BrBrBr", + group = +""" +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u0 c0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +5 Br1s u0 {1,S} +""", + kinetics = None, +) + entry( index = 62, label = "C_methyl_Cd_pri", @@ -914,69 +1506,115 @@ tree( """ L1: carbene + L2: carbene-HH + L2: carbene-YHY + L3: carbene-YY + L4: carbene-FF + L4: carbene-ClCl + L4: carbene-BrBr + L3: carbene-YH + L4: carbene-HF + L4: carbene-HCl + L4: carbene-HBr L1: RR' - L2: R_H - L3: H2 - L3: Ct_H - L4: acetylene - L3: RO_H - L4: CsO_H - L3: RS_H - L4: CsS_H - L3: Cd_H - L4: Cd_pri - L5: ethene - L4: Cd_sec - L5: Cd/H/NonDeC - L5: Cd/H/NonDeO - L5: Cd/H/NonDeS - L5: Cd/H/OneDe - L3: Cb_H - L3: Cs_H - L4: C_methane - L4: C_pri - L5: C_pri/NonDeC - L5: C_pri/NonDeO - L5: C_pri/NonDeS - L5: C_pri/De - L6: C_pri/Cd - L6: C_pri/Ct - L4: C_sec - L5: C/H2/NonDeC - L5: C/H2/NonDeO - L6: C/H2/CsO - L6: C/H2/O2 - L5: C/H2/NonDeS - L6: C/H2/CsS - L6: C/H2/S2 - L5: C/H2/OneDe - L6: C/H2/OneDeC - L6: C/H2/OneDeO - L6: C/H2/OneDeS - L5: C/H2/TwoDe - L4: C_ter - L5: C/H/NonDeC - L6: C/H/Cs3 - L6: C/H/NDMustO - L6: C/H/NDMustS - L5: C/H/OneDe - L6: C/H/Cs2 - L6: C/H/ODMustO - L6: C/H/ODMustS - L5: C/H/TwoDe - L6: C/H/Cs - L6: C/H/TDMustO - L6: C/H/TDMustS - L5: C/H/ThreeDe + L2: R_HY + L3: FF + L3: ClCl + L3: BrBr + L3: R_H + L4: H2 + L4: YH + L5: FH + L5: ClH + L5: BrH + L4: Ct_H + L5: acetylene-YH + L6: acetylene + L6: acetylene-F + L6: acetylene-Cl + L6: acetylene-Br + L4: RO_H + L5: CsO_H + L4: RS_H + L5: CsS_H + L4: Cd_H + L5: Cd_pri-YH + L6: Cd_pri-F + L6: Cd_pri-Cl + L6: Cd_pri-Br + L6: Cd_pri + L7: ethene + L5: Cd_sec + L6: Cd/H/NonDeC + L6: Cd/H/NonDeO + L6: Cd/H/NonDeS + L6: Cd/H/OneDe + L4: Cb_H + L4: Cs_H + L5: C_methane-YH + L6: C_methane-HFFF + L6: C_methane-HClClCl + L6: C_methane-HBrBrBr + L6: C_methane + L5: C_pri-YH + L6: C_pri-FF + L6: C_pri-ClCl + L6: C_pri-BrBr + L6: C_pri + L7: C_pri/NonDeC + L7: C_pri/NonDeO + L7: C_pri/NonDeS + L7: C_pri/De + L8: C_pri/Cd + L8: C_pri/Ct + L5: C_sec-YH + L6: C_sec-F + L6: C_sec-Cl + L6: C_sec-Br + L6: C_sec + L7: C/H2/NonDeC + L7: C/H2/NonDeO + L8: C/H2/CsO + L8: C/H2/O2 + L7: C/H2/NonDeS + L8: C/H2/CsS + L8: C/H2/S2 + L7: C/H2/OneDe + L8: C/H2/OneDeC + L8: C/H2/OneDeO + L8: C/H2/OneDeS + L7: C/H2/TwoDe + L5: C_ter + L6: C/H/NonDeC + L7: C/H/Cs3 + L7: C/H/NDMustO + L7: C/H/NDMustS + L6: C/H/OneDe + L7: C/H/Cs2 + L7: C/H/ODMustO + L7: C/H/ODMustS + L6: C/H/TwoDe + L7: C/H/Cs + L7: C/H/TDMustO + L7: C/H/TDMustS + L6: C/H/ThreeDe L2: R_R' - L3: Cs_Cs - L4: C_methyl_C_methyl - L4: C_methyl_C_pri - L4: C_methyl_C_sec - L4: C_methyl_C_ter - L3: Cs_Cd - L4: C_methyl_Cd_pri - L4: C_methyl_Cd_sec + L3: Cs_Cs-YH + L4: Cs_Cs-FFF + L4: Cs_Cs-ClClCl + L4: Cs_Cs-BrBrBr + L4: Cs_Cs + L5: C_methyl_C_methyl + L5: C_methyl_C_pri + L5: C_methyl_C_sec + L5: C_methyl_C_ter + L3: Cs_Cd-YH + L4: Cs_Cd-FFF + L4: Cs_Cd-ClClCl + L4: Cs_Cd-BrBrBr + L4: Cs_Cd + L5: C_methyl_Cd_pri + L5: C_methyl_Cd_sec L3: Cs_Cb """ ) From b42315bd8c5d0a9e431f6997c21c4c98215bd193 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 15:32:05 -0400 Subject: [PATCH 14/45] added 1,2_Insertion_carbene halogen training reactions --- .../training/dictionary.txt | 45 +++++++++++++++++++ .../training/reactions.py | 28 ++++++++++++ 2 files changed, 73 insertions(+) diff --git a/input/kinetics/families/1,2_Insertion_carbene/training/dictionary.txt b/input/kinetics/families/1,2_Insertion_carbene/training/dictionary.txt index 273a9bd5cc..351241fb44 100644 --- a/input/kinetics/families/1,2_Insertion_carbene/training/dictionary.txt +++ b/input/kinetics/families/1,2_Insertion_carbene/training/dictionary.txt @@ -287,3 +287,48 @@ CH3CHCHCHCH2 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} +CHF_r1 +1 F u0 p3 c0 {2,S} +2 *1 C u0 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +H2_r23 +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} + +CF_p123 +1 F u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *2 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} + +CF4_r23 +1 *3 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CF2_r1 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *1 C u0 p1 c0 {1,S} {2,S} + +FC(F)(F)C(F)(F)F_p123 +1 *3 F u0 p3 c0 {8,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +8 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} + +FCF_p123 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *2 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/1,2_Insertion_carbene/training/reactions.py b/input/kinetics/families/1,2_Insertion_carbene/training/reactions.py index db08627531..00ceb33c97 100644 --- a/input/kinetics/families/1,2_Insertion_carbene/training/reactions.py +++ b/input/kinetics/families/1,2_Insertion_carbene/training/reactions.py @@ -331,3 +331,31 @@ """, ) +entry( + index = 12, + label = "CHF_r1 + H2_r23 <=> CF_p123", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.25e+17,'cm^3/(mol*s)'), n=-2.85, Ea=(13000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 13, + label = "CF4_r23 + CF2_r1 => FC(F)(F)C(F)(F)F_p123", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(51000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 14, + label = "CF2_r1 + H2_r23 <=> FCF_p123", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=-0.71, Ea=(40900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + From d226df0e8a2e7ce3e9620f921d4ffb8c255483d9 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 15:32:38 -0400 Subject: [PATCH 15/45] added `Val7` to 1+2_Cycloaddition groups --- .../families/1+2_Cycloaddition/groups.py | 72 +++++++++---------- 1 file changed, 36 insertions(+), 36 deletions(-) diff --git a/input/kinetics/families/1+2_Cycloaddition/groups.py b/input/kinetics/families/1+2_Cycloaddition/groups.py index 415ac98a0a..4cb5fe9ac8 100644 --- a/input/kinetics/families/1+2_Cycloaddition/groups.py +++ b/input/kinetics/families/1+2_Cycloaddition/groups.py @@ -59,8 +59,8 @@ group = """ 1 *3 C u0 p1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -72,10 +72,10 @@ """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u0 p1 {1,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {1,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -87,7 +87,7 @@ """ 1 *3 C u0 p1 {2,S} {3,S} 2 Cb u0 {1,S} {4,B} {5,B} -3 H u0 {1,S} +3 [H,Val7] u0 {1,S} 4 Cb u0 {2,B} {6,B} 5 Cb u0 {2,B} {7,B} 6 Cb u0 {4,B} {8,B} @@ -105,12 +105,12 @@ 1 Cs u0 {3,S} {4,S} {5,S} {6,S} 2 Cs u0 {3,S} {7,S} {8,S} {9,S} 3 *3 C u0 p1 {1,S} {2,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {1,S} +6 [H,Val7] u0 {1,S} +7 [H,Val7] u0 {2,S} +8 [H,Val7] u0 {2,S} +9 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -144,8 +144,8 @@ """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -157,7 +157,7 @@ """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O u0 {1,D} -3 H u0 {1,S} +3 [H,Val7] u0 {1,S} 4 [Cs,O] u0 {1,S} """, kinetics = None, @@ -170,7 +170,7 @@ """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O u0 {1,D} -3 H u0 {1,S} +3 [H,Val7] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, @@ -222,8 +222,8 @@ """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -235,7 +235,7 @@ """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S u0 {1,D} -3 H u0 {1,S} +3 [H,Val7] u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, kinetics = None, @@ -248,7 +248,7 @@ """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S u0 {1,D} -3 H u0 {1,S} +3 [H,Val7] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, @@ -323,10 +323,10 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {2,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -338,9 +338,9 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {2,S} 6 R!H u0 {2,S} """, kinetics = None, @@ -353,9 +353,9 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {2,S} 6 [Cs,O,S] u0 {2,S} """, kinetics = None, @@ -368,9 +368,9 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, @@ -383,8 +383,8 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} 5 R!H u0 {2,S} 6 R!H u0 {2,S} """, From 2f418fa00ae62005df8d56ee8604aae03e76e3de Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 15:33:08 -0400 Subject: [PATCH 16/45] added `Val7` to 1,2-Birad_to_alkene groups --- .../families/1,2-Birad_to_alkene/groups.py | 56 +++++++++---------- 1 file changed, 28 insertions(+), 28 deletions(-) diff --git a/input/kinetics/families/1,2-Birad_to_alkene/groups.py b/input/kinetics/families/1,2-Birad_to_alkene/groups.py index 2bba9cdf0d..bf7780cb1a 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/groups.py +++ b/input/kinetics/families/1,2-Birad_to_alkene/groups.py @@ -39,10 +39,10 @@ """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {2,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -55,9 +55,9 @@ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cs,O2s] u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {2,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -78,8 +78,8 @@ 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cs,O2s,S2s] u0 c0 {1,S} 4 [Cs,O2s,S2s] u0 c0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +5 [H,Val7] u0 {2,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -92,9 +92,9 @@ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cs,O2s,S2s] u0 c0 {1,S} -4 H u0 {1,S} +4 [H,Val7] u0 {1,S} 5 [Cs,O2s,S2s] u0 c0 {2,S} -6 H u0 {2,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -109,7 +109,7 @@ 3 [Cs,O2s,S2s] u0 c0 {1,S} 4 [Cs,O2s,S2s] u0 c0 {1,S} 5 [Cs,O2s,S2s] u0 c0 {2,S} -6 H u0 {2,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -137,9 +137,9 @@ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {2,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -160,8 +160,8 @@ 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +5 [H,Val7] u0 {2,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -174,9 +174,9 @@ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {1,S} +4 [H,Val7] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} -6 H u0 {2,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -191,7 +191,7 @@ 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} -6 H u0 {2,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -227,8 +227,8 @@ 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cs,O2s,S2s] u0 c0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +5 [H,Val7] u0 {2,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -241,9 +241,9 @@ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {1,S} +4 [H,Val7] u0 {1,S} 5 [Cs,O2s,S2s] u0 c0 {2,S} -6 H u0 {2,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -265,7 +265,7 @@ 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} 5 [Cs,O2s,S2s] u0 c0 {2,S} -6 H u0 {2,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -280,7 +280,7 @@ 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cs,O2s,S2s] u0 c0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} -6 H u0 {2,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -302,7 +302,7 @@ 3 [Cs,O2s,S2s] u0 c0 {1,S} 4 [Cs,O2s,S2s] u0 c0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} -6 H u0 {2,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -317,7 +317,7 @@ 3 [Cs,O2s,S2s] u0 c0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} 5 [Cs,O2s,S2s] u0 c0 {2,S} -6 H u0 {2,S} +6 [H,Val7] u0 {2,S} """, kinetics = None, ) From 128802219a6ed1a3e95b82c044f233e83fb80b39 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 15:43:55 -0400 Subject: [PATCH 17/45] added `Val7` to top of 1,2_Insertion_CO family tree --- input/kinetics/families/1,2_Insertion_CO/groups.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/families/1,2_Insertion_CO/groups.py b/input/kinetics/families/1,2_Insertion_CO/groups.py index f1d24b4ae7..9e702347c0 100644 --- a/input/kinetics/families/1,2_Insertion_CO/groups.py +++ b/input/kinetics/families/1,2_Insertion_CO/groups.py @@ -67,7 +67,7 @@ group = """ 1 *2 [H,Cs,Cd,Cb,Ct,CO,O,Sis,Sid,N,S] u0 {2,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) From 24229eecf03a3ca6fc351a6737f5f3e5ec8e2056 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 15:44:26 -0400 Subject: [PATCH 18/45] added training reactions for 1,2_insertion_CO --- .../1,2_Insertion_CO/training/dictionary.txt | 48 +++++++++++++++++++ .../1,2_Insertion_CO/training/reactions.py | 28 +++++++++++ 2 files changed, 76 insertions(+) diff --git a/input/kinetics/families/1,2_Insertion_CO/training/dictionary.txt b/input/kinetics/families/1,2_Insertion_CO/training/dictionary.txt index d18abdbd2a..53ac7bb920 100644 --- a/input/kinetics/families/1,2_Insertion_CO/training/dictionary.txt +++ b/input/kinetics/families/1,2_Insertion_CO/training/dictionary.txt @@ -152,3 +152,51 @@ C2H4O2 7 H u0 p0 c0 {3,S} 8 *3 H u0 p0 c0 {4,S} +C4H6O +1 *4 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 *2 C u0 p0 c0 {3,D} {5,S} {10,S} +5 *1 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {5,S} + +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H5O +multiplicity 2 +1 *4 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {4,S} {6,S} +3 *2 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u1 p0 c0 {2,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,D} {3,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C3H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,D} {5,S} {6,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/1,2_Insertion_CO/training/reactions.py b/input/kinetics/families/1,2_Insertion_CO/training/reactions.py index c744a88b45..2ecb6ee2aa 100644 --- a/input/kinetics/families/1,2_Insertion_CO/training/reactions.py +++ b/input/kinetics/families/1,2_Insertion_CO/training/reactions.py @@ -165,3 +165,31 @@ """, ) +entry( + index = 8, + label = "C4H6O <=> CO + C3H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.9e+14,'s^-1'), n=0, Ea=(69000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHCHCHO <=> C3H6 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHCHCHO <=> C3H6 + CO +""", +) + +entry( + index = 9, + label = "C4H5O <=> CO + C3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CHCHCHO <=> aC3H5 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2CHCHCHO <=> aC3H5 + CO +""", +) + From 17b0399ac541ad1330f7ba0b43b5151061c5da34 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 15:45:57 -0400 Subject: [PATCH 19/45] added halogen nodes to 1,3_Insertion_CO2 --- .../families/1,3_Insertion_CO2/groups.py | 50 ++++++++++++++++++- 1 file changed, 49 insertions(+), 1 deletion(-) diff --git a/input/kinetics/families/1,3_Insertion_CO2/groups.py b/input/kinetics/families/1,3_Insertion_CO2/groups.py index bc1653b831..aee27a2b7b 100644 --- a/input/kinetics/families/1,3_Insertion_CO2/groups.py +++ b/input/kinetics/families/1,3_Insertion_CO2/groups.py @@ -100,7 +100,7 @@ label = "R_H", group = """ -1 *3 [H,Cs,Cd,Cb,Sis,Sid,N] u0 c0 {2,S} +1 *3 [H,Cs,Cd,Cb,Sis,Sid,N,Val7] u0 c0 {2,S} 2 *4 H u0 p0 c0 {1,S} """, kinetics = None, @@ -117,6 +117,50 @@ kinetics = None, ) +entry( + index = 9000, + label = "YH", + group = +""" +1 *3 Val7 u0 p3 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9001, + label = "FH", + group = +""" +1 *3 F1s u0 p3 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9003, + label = "ClH", + group = +""" +1 *3 Cl1s u0 p3 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9004, + label = "BrH", + group = +""" +1 *3 Br1s u0 p3 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} +""", + kinetics = None, +) + entry( index = 10, label = "Cb_H", @@ -795,6 +839,10 @@ L1: RR' L2: R_H L3: H2 + L3: YH + L4: FH + L4: ClH + L4: BrH L3: Cb_H L3: Cd_H L4: Cd_pri From 647ab8e51dac2377c575ff83159d06f582ef04db Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 15:47:48 -0400 Subject: [PATCH 20/45] added `Val7` to top of 1,3_Insertion_ROR --- input/kinetics/families/1,3_Insertion_ROR/groups.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/input/kinetics/families/1,3_Insertion_ROR/groups.py b/input/kinetics/families/1,3_Insertion_ROR/groups.py index b6348c274c..32722db271 100644 --- a/input/kinetics/families/1,3_Insertion_ROR/groups.py +++ b/input/kinetics/families/1,3_Insertion_ROR/groups.py @@ -1204,8 +1204,8 @@ group = """ 1 *4 O2s u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 [H,Cs,Cd,Sis,Sid,N] u0 {1,S} +2 *3 [H,Val7] u0 {1,S} +3 [H,Val7,Cs,Cd,Sis,Sid,N] u0 {1,S} """, kinetics = None, ) @@ -1216,8 +1216,8 @@ group = """ 1 *4 O2s u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) From 7f4c121a2f48693a036614a1a219ad710a6dc405 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 16:15:40 -0400 Subject: [PATCH 21/45] added halogen nodes to Birad_R_Recombination --- .../families/Birad_R_Recombination/groups.py | 2908 +++++++++++++++-- 1 file changed, 2583 insertions(+), 325 deletions(-) diff --git a/input/kinetics/families/Birad_R_Recombination/groups.py b/input/kinetics/families/Birad_R_Recombination/groups.py index 10073461f9..f850d53b9b 100644 --- a/input/kinetics/families/Birad_R_Recombination/groups.py +++ b/input/kinetics/families/Birad_R_Recombination/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Birad_R_Recombination/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ This reaction family is reserved for recombination of O_atom, S_atom, N_R_birad (triplets only). The forbidden groups at the bottom prevent it from reacting with other forms of O, S, NH. """ @@ -22,7 +22,7 @@ entry( index = 0, label = "Y_rad", - group = + group = """ 1 *1 R u1 """, @@ -32,17 +32,27 @@ entry( index = 1, label = "Birad", - group = + group = """ -1 *2 R!H u2 +1 *2 R!H!Val7 u2 """, kinetics = None, ) entry( index = 2, + label = "Val7_or_H/rad", + group = +""" +1 *1 [H,Val7] u1 +""", + kinetics = None, +) + +entry( + index = 3, label = "H_rad", - group = + group = """ 1 *1 H u1 """, @@ -50,9 +60,49 @@ ) entry( - index = 3, + index = 4, + label = "Val7_rad", + group = +""" +1 *1 Val7 u1 p3 +""", + kinetics = None, +) + +entry( + index = 5, + label = "F_rad", + group = +""" +1 *1 F u1 p3 +""", + kinetics = None, +) + +entry( + index = 6, + label = "Cl_rad", + group = +""" +1 *1 Cl u1 p3 +""", + kinetics = None, +) + +entry( + index = 7, + label = "Br_rad", + group = +""" +1 *1 Br u1 p3 +""", + kinetics = None, +) + +entry( + index = 8, label = "Ct_rad", - group = + group = """ 1 *1 C u1 {2,T} 2 C u0 {1,T} @@ -61,9 +111,9 @@ ) entry( - index = 4, + index = 9, label = "O_rad", - group = + group = """ 1 *1 O u1 {2,S} 2 R u0 {1,S} @@ -72,9 +122,20 @@ ) entry( - index = 5, + index = 10, + label = "O_pri_rad-H_or_Val7-1", + group = +""" +1 *1 O u1 {2,S} +2 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, label = "O_pri_rad", - group = + group = """ 1 *1 O u1 {2,S} 2 H u0 {1,S} @@ -83,20 +144,53 @@ ) entry( - index = 6, + index = 12, + label = "O_pri_rad-F", + group = +""" +1 *1 O u1 {2,S} +2 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "O_pri_rad-Cl", + group = +""" +1 *1 O u1 {2,S} +2 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "O_pri_rad-Br", + group = +""" +1 *1 O u1 {2,S} +2 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 15, label = "O_sec_rad", - group = + group = """ 1 *1 O u1 {2,S} -2 R!H u0 {1,S} +2 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 7, + index = 16, label = "O_rad/NonDe", - group = + group = """ 1 *1 O u1 {2,S} 2 [Cs,O,S] u0 {1,S} @@ -105,9 +199,9 @@ ) entry( - index = 8, + index = 17, label = "O_rad/OneDe", - group = + group = """ 1 *1 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -116,9 +210,9 @@ ) entry( - index = 9, + index = 18, label = "S_rad", - group = + group = """ 1 *1 S u1 {2,S} 2 R u0 {1,S} @@ -127,9 +221,20 @@ ) entry( - index = 10, + index = 19, + label = "S_pri_rad-H_or_Val7-1", + group = +""" +1 *1 S u1 {2,S} +2 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 20, label = "S_pri_rad", - group = + group = """ 1 *1 S u1 {2,S} 2 H u0 {1,S} @@ -138,20 +243,53 @@ ) entry( - index = 11, + index = 21, + label = "S_pri_rad-F", + group = +""" +1 *1 S u1 {2,S} +2 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 22, + label = "S_pri_rad-Cl", + group = +""" +1 *1 S u1 {2,S} +2 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 23, + label = "S_pri_rad-Br", + group = +""" +1 *1 S u1 {2,S} +2 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 24, label = "S_sec_rad", - group = + group = """ 1 *1 S u1 {2,S} -2 R!H u0 {1,S} +2 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 12, + index = 25, label = "S_rad/NonDe", - group = + group = """ 1 *1 S u1 {2,S} 2 [Cs,O,S] u0 {1,S} @@ -160,9 +298,9 @@ ) entry( - index = 13, + index = 26, label = "S_rad/OneDe", - group = + group = """ 1 *1 S u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -171,9 +309,9 @@ ) entry( - index = 14, + index = 27, label = "Cd_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -183,9 +321,21 @@ ) entry( - index = 15, + index = 28, + label = "Cd_pri_rad-H_or_Val7-1", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 29, label = "Cd_pri_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -195,21 +345,57 @@ ) entry( - index = 16, + index = 30, + label = "Cd_pri_rad-F", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 31, + label = "Cd_pri_rad-Cl", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 32, + label = "Cd_pri_rad-Br", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 33, label = "Cd_sec_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} -3 R!H u0 {1,S} +3 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 17, + index = 34, label = "Cd_rad/NonDe", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -219,9 +405,9 @@ ) entry( - index = 18, + index = 35, label = "Cd_rad/OneDe", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -231,313 +417,2177 @@ ) entry( - index = 19, - label = "Cb_rad", - group = + index = 36, + label = "Cb_rad", + group = +""" +1 *1 Cb u1 {2,B} {3,B} +2 [Cb,Cbf] u0 {1,B} +3 [Cb,Cbf] u0 {1,B} +""", + kinetics = None, +) + +entry( + index = 37, + label = "CO_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 38, + label = "CO_pri_rad-H_or_Val7-1", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 39, + label = "CO_pri_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 40, + label = "CO_pri_rad-F", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 41, + label = "CO_pri_rad-Cl", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 42, + label = "CO_pri_rad-Br", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 43, + label = "CO_sec_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 44, + label = "CO_rad/NonDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 45, + label = "CO_rad/OneDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 46, + label = "CS_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 47, + label = "CS_pri_rad-H_or_Val7-1", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 48, + label = "CS_pri_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 49, + label = "CS_pri_rad-F", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 50, + label = "CS_pri_rad-Cl", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 51, + label = "CS_pri_rad-Br", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 52, + label = "CS_sec_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 53, + label = "CS_rad/NonDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 54, + label = "CS_rad/OneDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 55, + label = "Cs_rad", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 R u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 56, + label = "C_methyl-H_or_Val7-3", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 57, + label = "C_methyl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 58, + label = "C_methyl-HHF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 59, + label = "C_methyl-HHCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 60, + label = "C_methyl-HHBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 61, + label = "C_methyl-HFF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 62, + label = "C_methyl-HFCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 63, + label = "C_methyl-HFBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 64, + label = "C_methyl-HClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 65, + label = "C_methyl-HClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 66, + label = "C_methyl-HBrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 67, + label = "C_methyl-FFF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 68, + label = "C_methyl-FFCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 69, + label = "C_methyl-FFBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 70, + label = "C_methyl-FClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 71, + label = "C_methyl-FClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 72, + label = "C_methyl-FBrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 73, + label = "C_methyl-ClClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 74, + label = "C_methyl-ClClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 75, + label = "C_methyl-ClBrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 76, + label = "C_methyl-BrBrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 77, + label = "C_pri_rad-H_or_Val7-2", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 78, + label = "C_pri_rad", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 79, + label = "C_rad/H2/Cs", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 80, + label = "C_rad/H2/Cd", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 81, + label = "C_rad/H2/Ct", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 82, + label = "C_rad/H2/Cb", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 83, + label = "C_rad/H2/CO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 84, + label = "C_rad/H2/CS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 85, + label = "C_rad/H2/O", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 86, + label = "C_rad/H2/S", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 87, + label = "C_pri_rad-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 88, + label = "C_rad/H2/Cs-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 89, + label = "C_rad/H2/Cd-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 90, + label = "C_rad/H2/Ct-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 91, + label = "C_rad/H2/Cb-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 92, + label = "C_rad/H2/CO-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 93, + label = "C_rad/H2/CS-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 94, + label = "C_rad/H2/O-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 95, + label = "C_rad/H2/S-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 96, + label = "C_pri_rad-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 97, + label = "C_rad/H2/Cs-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 98, + label = "C_rad/H2/Cd-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 99, + label = "C_rad/H2/Ct-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 100, + label = "C_rad/H2/Cb-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 101, + label = "C_rad/H2/CO-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 102, + label = "C_rad/H2/CS-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 103, + label = "C_rad/H2/O-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 104, + label = "C_rad/H2/S-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 105, + label = "C_pri_rad-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 106, + label = "C_rad/H2/Cs-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 107, + label = "C_rad/H2/Cd-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 108, + label = "C_rad/H2/Ct-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 109, + label = "C_rad/H2/Cb-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 110, + label = "C_rad/H2/CO-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 111, + label = "C_rad/H2/CS-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 112, + label = "C_rad/H2/O-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 113, + label = "C_rad/H2/S-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 114, + label = "C_pri_rad-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 115, + label = "C_rad/H2/Cs-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 116, + label = "C_rad/H2/Cd-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 117, + label = "C_rad/H2/Ct-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 118, + label = "C_rad/H2/Cb-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 119, + label = "C_rad/H2/CO-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 120, + label = "C_rad/H2/CS-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 121, + label = "C_rad/H2/O-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 122, + label = "C_rad/H2/S-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 123, + label = "C_pri_rad-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 124, + label = "C_rad/H2/Cs-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 125, + label = "C_rad/H2/Cd-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 126, + label = "C_rad/H2/Ct-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 127, + label = "C_rad/H2/Cb-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 128, + label = "C_rad/H2/CO-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 129, + label = "C_rad/H2/CS-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 130, + label = "C_rad/H2/O-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 131, + label = "C_rad/H2/S-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 132, + label = "C_pri_rad-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 133, + label = "C_rad/H2/Cs-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 134, + label = "C_rad/H2/Cd-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 135, + label = "C_rad/H2/Ct-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 136, + label = "C_rad/H2/Cb-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 137, + label = "C_rad/H2/CO-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 138, + label = "C_rad/H2/CS-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 139, + label = "C_rad/H2/O-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 140, + label = "C_rad/H2/S-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 141, + label = "C_pri_rad-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 142, + label = "C_rad/H2/Cs-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 143, + label = "C_rad/H2/Cd-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 144, + label = "C_rad/H2/Ct-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 145, + label = "C_rad/H2/Cb-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 146, + label = "C_rad/H2/CO-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 147, + label = "C_rad/H2/CS-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 148, + label = "C_rad/H2/O-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 149, + label = "C_rad/H2/S-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 150, + label = "C_pri_rad-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 151, + label = "C_rad/H2/Cs-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 152, + label = "C_rad/H2/Cd-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 153, + label = "C_rad/H2/Ct-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 154, + label = "C_rad/H2/Cb-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 155, + label = "C_rad/H2/CO-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 156, + label = "C_rad/H2/CS-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 157, + label = "C_rad/H2/O-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 158, + label = "C_rad/H2/S-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 159, + label = "C_pri_rad-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 160, + label = "C_rad/H2/Cs-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 161, + label = "C_rad/H2/Cd-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 162, + label = "C_rad/H2/Ct-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 163, + label = "C_rad/H2/Cb-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 164, + label = "C_rad/H2/CO-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 165, + label = "C_rad/H2/CS-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 166, + label = "C_rad/H2/O-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 167, + label = "C_rad/H2/S-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 168, + label = "C_sec_rad-H_or_Val7-1", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [H,Val7] u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 169, + label = "C_sec_rad", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 170, + label = "C_rad/H/NonDeC", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 171, + label = "C_rad/H/NonDeO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 172, + label = "C_rad/H/CsO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 173, + label = "C_rad/H/O2", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 174, + label = "C_rad/H/NonDeS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 175, + label = "C_rad/H/OneDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 176, + label = "C_rad/H/OneDeC", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 177, + label = "C_rad/H/OneDeO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 178, + label = "C_rad/H/OneDeS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 179, + label = "C_rad/H/TwoDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 180, + label = "C_sec_rad-F", + group = """ -1 *1 Cb u1 {2,B} {3,B} -2 [Cb,Cbf] u0 {1,B} -3 [Cb,Cbf] u0 {1,B} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 20, - label = "CO_rad", - group = + index = 181, + label = "C_rad/H/NonDeC-F", + group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 21, - label = "CO_pri_rad", - group = + index = 182, + label = "C_rad/H/NonDeO-F", + group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 22, - label = "CO_sec_rad", - group = + index = 183, + label = "C_rad/H/CsO-F", + group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R!H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 23, - label = "CO_rad/NonDe", - group = + index = 184, + label = "C_rad/H/O2-F", + group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 24, - label = "CO_rad/OneDe", - group = + index = 185, + label = "C_rad/H/NonDeS-F", + group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 S u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 25, - label = "CS_rad", - group = + index = 186, + label = "C_rad/H/OneDe-F", + group = """ -1 *1 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 R u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 26, - label = "CS_pri_rad", - group = + index = 187, + label = "C_rad/H/OneDeC-F", + group = """ -1 *1 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 27, - label = "CS_sec_rad", - group = + index = 188, + label = "C_rad/H/OneDeO-F", + group = """ -1 *1 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 R!H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 28, - label = "CS_rad/NonDe", - group = + index = 189, + label = "C_rad/H/OneDeS-F", + group = """ -1 *1 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 29, - label = "CS_rad/OneDe", - group = + index = 190, + label = "C_rad/H/TwoDe-F", + group = """ -1 *1 C u1 {2,D} {3,S} -2 S u0 {1,D} +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 30, - label = "Cs_rad", - group = + index = 191, + label = "C_sec_rad-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 31, - label = "C_methyl", - group = + index = 192, + label = "C_rad/H/NonDeC-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 32, - label = "C_pri_rad", - group = + index = 193, + label = "C_rad/H/NonDeO-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 R!H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 33, - label = "C_rad/H2/Cs", - group = + index = 194, + label = "C_rad/H/CsO-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 34, - label = "C_rad/H2/Cd", - group = + index = 195, + label = "C_rad/H/O2-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cd u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 35, - label = "C_rad/H2/Ct", - group = + index = 196, + label = "C_rad/H/NonDeS-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Ct u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 S u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 36, - label = "C_rad/H2/Cb", - group = + index = 197, + label = "C_rad/H/OneDe-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cb u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 37, - label = "C_rad/H2/CO", - group = + index = 198, + label = "C_rad/H/OneDeC-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 CO u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 38, - label = "C_rad/H2/CS", - group = + index = 199, + label = "C_rad/H/OneDeO-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 CS u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 39, - label = "C_rad/H2/O", - group = + index = 200, + label = "C_rad/H/OneDeS-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} """, kinetics = None, ) entry( - index = 40, - label = "C_rad/H2/S", - group = + index = 201, + label = "C_rad/H/TwoDe-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 S u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 41, - label = "C_sec_rad", - group = + index = 202, + label = "C_sec_rad-Br", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 42, - label = "C_rad/H/NonDeC", - group = + index = 203, + label = "C_rad/H/NonDeC-Br", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 43, - label = "C_rad/H/NonDeO", - group = + index = 204, + label = "C_rad/H/NonDeO-Br", + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 Br1s u0 {1,S} 3 O u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -545,38 +2595,38 @@ ) entry( - index = 44, - label = "C_rad/H/CsO", - group = + index = 205, + label = "C_rad/H/CsO-Br", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 O u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 45, - label = "C_rad/H/O2", - group = + index = 206, + label = "C_rad/H/O2-Br", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 O u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 46, - label = "C_rad/H/NonDeS", - group = + index = 207, + label = "C_rad/H/NonDeS-Br", + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 Br1s u0 {1,S} 3 S u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -584,12 +2634,12 @@ ) entry( - index = 47, - label = "C_rad/H/OneDe", - group = + index = 208, + label = "C_rad/H/OneDe-Br", + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 Br1s u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -597,12 +2647,12 @@ ) entry( - index = 48, - label = "C_rad/H/OneDeC", - group = + index = 209, + label = "C_rad/H/OneDeC-Br", + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 Br1s u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 Cs u0 {1,S} """, @@ -610,12 +2660,12 @@ ) entry( - index = 49, - label = "C_rad/H/OneDeO", - group = + index = 210, + label = "C_rad/H/OneDeO-Br", + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 Br1s u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 O u0 {1,S} """, @@ -623,12 +2673,12 @@ ) entry( - index = 50, - label = "C_rad/H/OneDeS", - group = + index = 211, + label = "C_rad/H/OneDeS-Br", + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 Br1s u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 S u0 {1,S} """, @@ -636,12 +2686,12 @@ ) entry( - index = 51, - label = "C_rad/H/TwoDe", - group = + index = 212, + label = "C_rad/H/TwoDe-Br", + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 Br1s u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -649,22 +2699,22 @@ ) entry( - index = 52, + index = 213, label = "C_ter_rad", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} +2 R!H!Val7 u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 53, + index = 214, label = "C_rad/NonDeC", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cs,O,S] u0 {1,S} @@ -675,9 +2725,9 @@ ) entry( - index = 54, + index = 215, label = "C_rad/Cs3", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -688,9 +2738,9 @@ ) entry( - index = 55, + index = 216, label = "C_rad/NDMustO", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} @@ -701,9 +2751,9 @@ ) entry( - index = 56, + index = 217, label = "C_rad/OneDe", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -714,9 +2764,9 @@ ) entry( - index = 57, + index = 218, label = "C_rad/Cs2", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -727,9 +2777,9 @@ ) entry( - index = 58, + index = 219, label = "C_rad/ODMustO", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -740,9 +2790,9 @@ ) entry( - index = 59, + index = 220, label = "C_rad/TwoDe", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -753,9 +2803,9 @@ ) entry( - index = 60, + index = 221, label = "C_rad/Cs", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -766,9 +2816,9 @@ ) entry( - index = 61, + index = 222, label = "C_rad/TDMustO", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -779,9 +2829,9 @@ ) entry( - index = 62, + index = 223, label = "C_rad/ThreeDe", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -792,9 +2842,9 @@ ) entry( - index = 63, + index = 224, label = "O_birad", - group = + group = """ 1 *2 O u2 p2 """, @@ -802,9 +2852,9 @@ ) entry( - index = 64, + index = 225, label = "S_birad", - group = + group = """ 1 *2 S u2 p2 """, @@ -812,9 +2862,9 @@ ) entry( - index = 65, + index = 226, label = "N_R_birad", - group = + group = """ 1 *2 N u2 p1 """, @@ -822,9 +2872,20 @@ ) entry( - index = 66, + index = 227, + label = "N_birad/H_or_Val7/", + group = +""" +1 *2 N u2 p1 {2,S} +2 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 228, label = "N_birad/H", - group = + group = """ 1 *2 N u2 p1 {2,S} 2 H u0 p0 {1,S} @@ -833,9 +2894,42 @@ ) entry( - index = 67, + index = 229, + label = "N_birad/H-F", + group = +""" +1 *2 N u2 p1 {2,S} +2 F1s u0 p3 {1,S} +""", + kinetics = None, +) + +entry( + index = 230, + label = "N_birad/H-Cl", + group = +""" +1 *2 N u2 p1 {2,S} +2 Cl1s u0 p3 {1,S} +""", + kinetics = None, +) + +entry( + index = 231, + label = "N_birad/H-Br", + group = +""" +1 *2 N u2 p1 {2,S} +2 Br1s u0 p3 {1,S} +""", + kinetics = None, +) + +entry( + index = 232, label = "N_birad/C", - group = + group = """ 1 *2 N u2 p1 {2,S} 2 C ux {1,S} @@ -844,9 +2938,9 @@ ) entry( - index = 68, + index = 233, label = "N_birad/O", - group = + group = """ 1 *2 N u2 p1 {2,S} 2 O ux {1,S} @@ -855,9 +2949,9 @@ ) entry( - index = 69, + index = 234, label = "N_birad/N", - group = + group = """ 1 *2 N u2 p1 {2,S} 2 N ux {1,S} @@ -866,9 +2960,9 @@ ) entry( - index = 70, + index = 235, label = "N_birad/S", - group = + group = """ 1 *2 N u2 p1 {2,S} 2 S ux {1,S} @@ -879,56 +2973,217 @@ tree( """ L1: Y_rad - L2: H_rad + L2: Val7_or_H/rad + L3: H_rad + L3: Val7_rad + L4: F_rad + L4: Cl_rad + L4: Br_rad L2: Ct_rad L2: O_rad - L3: O_pri_rad + L3: O_pri_rad-H_or_Val7-1 + L4: O_pri_rad + L4: O_pri_rad-F + L4: O_pri_rad-Cl + L4: O_pri_rad-Br L3: O_sec_rad L4: O_rad/NonDe L4: O_rad/OneDe L2: S_rad - L3: S_pri_rad + L3: S_pri_rad-H_or_Val7-1 + L4: S_pri_rad + L4: S_pri_rad-F + L4: S_pri_rad-Cl + L4: S_pri_rad-Br L3: S_sec_rad L4: S_rad/NonDe L4: S_rad/OneDe L2: Cd_rad - L3: Cd_pri_rad + L3: Cd_pri_rad-H_or_Val7-1 + L4: Cd_pri_rad + L4: Cd_pri_rad-F + L4: Cd_pri_rad-Cl + L4: Cd_pri_rad-Br L3: Cd_sec_rad L4: Cd_rad/NonDe L4: Cd_rad/OneDe L2: Cb_rad L2: CO_rad - L3: CO_pri_rad + L3: CO_pri_rad-H_or_Val7-1 + L4: CO_pri_rad + L4: CO_pri_rad-F + L4: CO_pri_rad-Cl + L4: CO_pri_rad-Br L3: CO_sec_rad L4: CO_rad/NonDe L4: CO_rad/OneDe L2: CS_rad - L3: CS_pri_rad + L3: CS_pri_rad-H_or_Val7-1 + L4: CS_pri_rad + L4: CS_pri_rad-F + L4: CS_pri_rad-Cl + L4: CS_pri_rad-Br L3: CS_sec_rad L4: CS_rad/NonDe L4: CS_rad/OneDe L2: Cs_rad - L3: C_methyl - L3: C_pri_rad - L4: C_rad/H2/Cs - L4: C_rad/H2/Cd - L4: C_rad/H2/Ct - L4: C_rad/H2/Cb - L4: C_rad/H2/CO - L4: C_rad/H2/CS - L4: C_rad/H2/O - L4: C_rad/H2/S - L3: C_sec_rad - L4: C_rad/H/NonDeC - L4: C_rad/H/NonDeO - L5: C_rad/H/CsO - L5: C_rad/H/O2 - L4: C_rad/H/NonDeS - L4: C_rad/H/OneDe - L5: C_rad/H/OneDeC - L5: C_rad/H/OneDeO - L5: C_rad/H/OneDeS - L4: C_rad/H/TwoDe + L3: C_methyl-H_or_Val7-3 + L4: C_methyl + L4: C_methyl-HHF + L4: C_methyl-HHCl + L4: C_methyl-HHBr + L4: C_methyl-HFF + L4: C_methyl-HFCl + L4: C_methyl-HFBr + L4: C_methyl-HClCl + L4: C_methyl-HClBr + L4: C_methyl-HBrBr + L4: C_methyl-FFF + L4: C_methyl-FFCl + L4: C_methyl-FFBr + L4: C_methyl-FClCl + L4: C_methyl-FClBr + L4: C_methyl-FBrBr + L4: C_methyl-ClClCl + L4: C_methyl-ClClBr + L4: C_methyl-ClBrBr + L4: C_methyl-BrBrBr + L3: C_pri_rad-H_or_Val7-2 + L4: C_pri_rad + L5: C_rad/H2/Cs + L5: C_rad/H2/Cd + L5: C_rad/H2/Ct + L5: C_rad/H2/Cb + L5: C_rad/H2/CO + L5: C_rad/H2/CS + L5: C_rad/H2/O + L5: C_rad/H2/S + L4: C_pri_rad-HF + L5: C_rad/H2/Cs-HF + L5: C_rad/H2/Cd-HF + L5: C_rad/H2/Ct-HF + L5: C_rad/H2/Cb-HF + L5: C_rad/H2/CO-HF + L5: C_rad/H2/CS-HF + L5: C_rad/H2/O-HF + L5: C_rad/H2/S-HF + L4: C_pri_rad-HCl + L5: C_rad/H2/Cs-HCl + L5: C_rad/H2/Cd-HCl + L5: C_rad/H2/Ct-HCl + L5: C_rad/H2/Cb-HCl + L5: C_rad/H2/CO-HCl + L5: C_rad/H2/CS-HCl + L5: C_rad/H2/O-HCl + L5: C_rad/H2/S-HCl + L4: C_pri_rad-HBr + L5: C_rad/H2/Cs-HBr + L5: C_rad/H2/Cd-HBr + L5: C_rad/H2/Ct-HBr + L5: C_rad/H2/Cb-HBr + L5: C_rad/H2/CO-HBr + L5: C_rad/H2/CS-HBr + L5: C_rad/H2/O-HBr + L5: C_rad/H2/S-HBr + L4: C_pri_rad-FF + L5: C_rad/H2/Cs-FF + L5: C_rad/H2/Cd-FF + L5: C_rad/H2/Ct-FF + L5: C_rad/H2/Cb-FF + L5: C_rad/H2/CO-FF + L5: C_rad/H2/CS-FF + L5: C_rad/H2/O-FF + L5: C_rad/H2/S-FF + L4: C_pri_rad-FCl + L5: C_rad/H2/Cs-FCl + L5: C_rad/H2/Cd-FCl + L5: C_rad/H2/Ct-FCl + L5: C_rad/H2/Cb-FCl + L5: C_rad/H2/CO-FCl + L5: C_rad/H2/CS-FCl + L5: C_rad/H2/O-FCl + L5: C_rad/H2/S-FCl + L4: C_pri_rad-FBr + L5: C_rad/H2/Cs-FBr + L5: C_rad/H2/Cd-FBr + L5: C_rad/H2/Ct-FBr + L5: C_rad/H2/Cb-FBr + L5: C_rad/H2/CO-FBr + L5: C_rad/H2/CS-FBr + L5: C_rad/H2/O-FBr + L5: C_rad/H2/S-FBr + L4: C_pri_rad-ClCl + L5: C_rad/H2/Cs-ClCl + L5: C_rad/H2/Cd-ClCl + L5: C_rad/H2/Ct-ClCl + L5: C_rad/H2/Cb-ClCl + L5: C_rad/H2/CO-ClCl + L5: C_rad/H2/CS-ClCl + L5: C_rad/H2/O-ClCl + L5: C_rad/H2/S-ClCl + L4: C_pri_rad-ClBr + L5: C_rad/H2/Cs-ClBr + L5: C_rad/H2/Cd-ClBr + L5: C_rad/H2/Ct-ClBr + L5: C_rad/H2/Cb-ClBr + L5: C_rad/H2/CO-ClBr + L5: C_rad/H2/CS-ClBr + L5: C_rad/H2/O-ClBr + L5: C_rad/H2/S-ClBr + L4: C_pri_rad-BrBr + L5: C_rad/H2/Cs-BrBr + L5: C_rad/H2/Cd-BrBr + L5: C_rad/H2/Ct-BrBr + L5: C_rad/H2/Cb-BrBr + L5: C_rad/H2/CO-BrBr + L5: C_rad/H2/CS-BrBr + L5: C_rad/H2/O-BrBr + L5: C_rad/H2/S-BrBr + L3: C_sec_rad-H_or_Val7-1 + L4: C_sec_rad + L5: C_rad/H/NonDeC + L5: C_rad/H/NonDeO + L6: C_rad/H/CsO + L6: C_rad/H/O2 + L5: C_rad/H/NonDeS + L5: C_rad/H/OneDe + L6: C_rad/H/OneDeC + L6: C_rad/H/OneDeO + L6: C_rad/H/OneDeS + L5: C_rad/H/TwoDe + L4: C_sec_rad-F + L5: C_rad/H/NonDeC-F + L5: C_rad/H/NonDeO-F + L6: C_rad/H/CsO-F + L6: C_rad/H/O2-F + L5: C_rad/H/NonDeS-F + L5: C_rad/H/OneDe-F + L6: C_rad/H/OneDeC-F + L6: C_rad/H/OneDeO-F + L6: C_rad/H/OneDeS-F + L5: C_rad/H/TwoDe-F + L4: C_sec_rad-Cl + L5: C_rad/H/NonDeC-Cl + L5: C_rad/H/NonDeO-Cl + L6: C_rad/H/CsO-Cl + L6: C_rad/H/O2-Cl + L5: C_rad/H/NonDeS-Cl + L5: C_rad/H/OneDe-Cl + L6: C_rad/H/OneDeC-Cl + L6: C_rad/H/OneDeO-Cl + L6: C_rad/H/OneDeS-Cl + L5: C_rad/H/TwoDe-Cl + L4: C_sec_rad-Br + L5: C_rad/H/NonDeC-Br + L5: C_rad/H/NonDeO-Br + L6: C_rad/H/CsO-Br + L6: C_rad/H/O2-Br + L5: C_rad/H/NonDeS-Br + L5: C_rad/H/OneDe-Br + L6: C_rad/H/OneDeC-Br + L6: C_rad/H/OneDeO-Br + L6: C_rad/H/OneDeS-Br + L5: C_rad/H/TwoDe-Br L3: C_ter_rad L4: C_rad/NonDeC L5: C_rad/Cs3 @@ -944,7 +3199,11 @@ L2: O_birad L2: S_birad L2: N_R_birad - L3: N_birad/H + L3: N_birad/H_or_Val7/ + L4: N_birad/H + L4: N_birad/H-F + L4: N_birad/H-Cl + L4: N_birad/H-Br L3: N_birad/C L3: N_birad/O L3: N_birad/N @@ -954,13 +3213,13 @@ forbidden( label = "O2_p1", - group = + group = """ 1 *2 O u2 p1 """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" This family is intended to handle [O] u2 p2, or [S] u2 p2, or @@ -971,29 +3230,29 @@ forbidden( label = "OS_chain", - group = + group = """ 1 *1 [O,S] u1 p2 {2,S} 2 [O,S] u0 p2 {1,S} {3,S} 3 [O,S] u0 p2 {2,S} {4,S} 4 [O,S] u1 p2 {3,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" Group added to forbid this family from forming S-O chains """, ) forbidden( label = "S2_p0", - group = + group = """ 1 *2 S u2 p0 """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" This family is intended to handle [O] u2 p2, or [S] u2 p2, or @@ -1004,13 +3263,13 @@ forbidden( label = "S2_p1", - group = + group = """ 1 *2 S u2 p1 """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" This family is intended to handle [O] u2 p2, or [S] u2 p2, or @@ -1018,4 +3277,3 @@ instances with a different number of lone pairs are forbidden """, ) - From 9a5b69a89d7504a805b2bec20c52c52480ebf95a Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 16:16:52 -0400 Subject: [PATCH 22/45] added Birad_R_Recombination training reactions --- .../training/dictionary.txt | 27 +++++++++++++++++++ .../training/reactions.py | 13 +++++++++ 2 files changed, 40 insertions(+) diff --git a/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt b/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt index 50522bbe09..04fa85ec00 100644 --- a/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt @@ -85,3 +85,30 @@ multiplicity 2 2 *1 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} +C5H5 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C5H5O +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + diff --git a/input/kinetics/families/Birad_R_Recombination/training/reactions.py b/input/kinetics/families/Birad_R_Recombination/training/reactions.py index 4ec6a84996..cd6ab6d0ef 100644 --- a/input/kinetics/families/Birad_R_Recombination/training/reactions.py +++ b/input/kinetics/families/Birad_R_Recombination/training/reactions.py @@ -161,4 +161,17 @@ Converted to training reaction from rate rule: Y_rad;N_R_birad """, ) +entry( + index = 7, + label = "O + C5H5 <=> C5H5O", + degeneracy = 5.0, + kinetics = Arrhenius(A=(1.12e-12,'cm^3/(mol*s)'), n=5.87, Ea=(-17310,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H5 + O <=> C5H5O(2,4)""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: C5H5 + O <=> C5H5O(2,4) +""", +) From 8316d2b2ef228cbe54b0d450535e85cb16292126 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:05:34 -0400 Subject: [PATCH 23/45] added `Val7` to intra_H_migration reaction family New `intra_Y_migration` (Y=F,Cl,Br) should be made when we have more kinetic data for these --- .../families/intra_H_migration/groups.py | 780 +++++++++--------- 1 file changed, 390 insertions(+), 390 deletions(-) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index 7cc996b8e7..8d0100c9bb 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -43,7 +43,7 @@ group = """ 1 *2 R!H u0 {2,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -62,7 +62,7 @@ """ 1 *2 R!H u0 {2,[S,D,T,B]} {3,S} 2 *1 R!H u1 {1,[S,D,T,B]} -3 *3 H u0 {1,S} +3 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -74,7 +74,7 @@ """ 1 *2 R!H u0 {2,S} {3,S} 2 *1 R!H u1 {1,S} -3 *3 H u0 {1,S} +3 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -87,7 +87,7 @@ 1 *2 R!H u0 {2,S} {3,[S,D,B]} {4,S} 2 *1 R!H u1 {1,S} {3,[S,D,B]} 3 R!H u0 {1,[S,D,B]} {2,[S,D,B]} -4 *3 H u0 {1,S} +4 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -101,7 +101,7 @@ 2 *1 R!H u1 {1,S} {4,[S,D,B]} 3 R!H u0 {1,[S,D,B]} {4,[S,D,B]} 4 R!H u0 {2,[S,D,B]} {3,[S,D,B]} -5 *3 H u0 {1,S} +5 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -116,7 +116,7 @@ 3 R!H u0 {1,[S,D,B]} {4,[S,D,B]} 4 R!H u0 {3,[S,D,B]} {5,[S,D,B]} 5 R!H u0 {2,[S,D,B]} {4,[S,D,B]} -6 *3 H u0 {1,S} +6 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -128,7 +128,7 @@ """ 1 *1 R!H u1 {2,S} {6,[S,D,B]} {7,[S,D,B]} 2 *2 R!H u0 {1,S} {3,S} {4,[S,D,B]} -3 *3 H u0 {2,S} +3 *3 [H,Val7] u0 {2,S} 4 R!H u0 {2,[S,D,B]} {5,[S,D,B]} 5 R!H u0 {4,[S,D,B]} {6,[S,D,B]} 6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} {11,[S,D,B]} @@ -148,7 +148,7 @@ """ 1 *2 R!H u0 {2,D} {3,S} 2 *1 R!H u1 {1,D} -3 *3 H u0 {1,S} +3 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -160,7 +160,7 @@ """ 1 *1 R!H u1 {2,B} 2 *2 R!H u0 {1,B} {3,S} -3 *3 H u0 {2,S} +3 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -173,7 +173,7 @@ 1 *4 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} 2 *2 R!H u0 {1,[S,D,T,B]} {4,S} 3 *1 R!H u1 {1,[S,D,T,B]} -4 *3 H u0 {2,S} +4 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -186,7 +186,7 @@ 1 *1 R!H u1 {2,[S,D,T,B]} 2 *4 R!H u1 {1,[S,D,T,B]} {3,[S,D,T,B]} 3 *2 R!H u0 {2,[S,D,T,B]} {4,S} -4 *3 H u0 {3,S} +4 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -199,7 +199,7 @@ 1 *4 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} 2 *2 R!H u0 {1,[S,D,T,B]} {4,S} 3 *1 R!H u1 {1,[S,D,T,B]} -4 *3 H u0 {2,S} +4 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -212,7 +212,7 @@ 1 *4 R!H u0 {2,[S,D,T,B]} {3,S} 2 *2 R!H u0 {1,[S,D,T,B]} {4,S} 3 *1 R!H u1 {1,S} -4 *3 H u0 {2,S} +4 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -225,7 +225,7 @@ 1 *4 R!H u0 {2,S} {3,S} 2 *2 R!H u0 {1,S} {4,S} 3 *1 R!H u1 {1,S} -4 *3 H u0 {2,S} +4 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -239,7 +239,7 @@ 2 *1 R!H u1 {1,S} {3,[S,D,B]} 3 R!H u0 {1,[S,D,B]} {2,[S,D,B]} 4 *2 R!H u0 {1,S} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -253,7 +253,7 @@ 2 *2 R!H u0 {1,S} {3,[S,D,B]} {5,S} 3 R!H u0 {1,[S,D,B]} {2,[S,D,B]} 4 *1 R!H u1 {1,S} -5 *3 H u0 {2,S} +5 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -266,7 +266,7 @@ 1 *1 R!H u1 {2,S} {5,[S,D,B]} 2 *4 R!H u0 {1,S} {3,S} 3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} -4 *3 H u0 {3,S} +4 *3 [H,Val7] u0 {3,S} 5 *5 R!H u0 {1,[S,D,B]} {3,[S,D,B]} """, kinetics = None, @@ -282,7 +282,7 @@ 3 R!H u0 {1,[S,D,B]} {4,[S,D,B]} 4 R!H u0 {2,[S,D,B]} {3,[S,D,B]} 5 *2 R!H u0 {1,S} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -297,7 +297,7 @@ 3 R!H u0 {2,[S,D,B]} {4,[S,D,B]} 4 R!H u0 {1,[S,D,B]} {3,[S,D,B]} 5 *1 R!H u1 {1,S} -6 *3 H u0 {2,S} +6 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -312,7 +312,7 @@ 3 R!H u0 {1,[S,D,B]} {5,[S,D,B]} 4 *1 R!H u1 {2,S} {5,[S,D,B]} 5 R!H u0 {3,[S,D,B]} {4,[S,D,B]} -6 *3 H u0 {1,S} +6 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -328,7 +328,7 @@ 4 R!H u0 {3,[S,D,B]} {5,[S,D,B]} 5 R!H u0 {2,[S,D,B]} {4,[S,D,B]} 6 *2 R!H u0 {1,S} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -344,7 +344,7 @@ 4 R!H u0 {1,[S,D,B]} {5,[S,D,B]} 5 R!H u0 {3,[S,D,B]} {4,[S,D,B]} 6 *1 R!H u1 {1,S} -7 *3 H u0 {2,S} +7 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -357,7 +357,7 @@ 1 *4 Cd u0 {2,S} {3,S} 2 *2 R!H u0 {1,S} {4,S} 3 *1 R!H u1 {1,S} -4 *3 H u0 {2,S} +4 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -370,7 +370,7 @@ 1 *4 O2s u0 {2,S} {3,S} 2 *2 R!H u0 {1,S} {4,S} 3 *1 R!H u1 {1,S} -4 *3 H u0 {2,S} +4 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -383,7 +383,7 @@ 1 *4 Cs u0 {2,S} {3,S} 2 *2 R!H u0 {1,S} {4,S} 3 *1 R!H u1 {1,S} -4 *3 H u0 {2,S} +4 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -396,7 +396,7 @@ 1 *4 S2s u0 {2,S} {3,S} 2 *2 R!H u0 {1,S} {4,S} 3 *1 R!H u1 {1,S} -4 *3 H u0 {2,S} +4 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -409,7 +409,7 @@ 1 *4 Cd u0 {2,D} {3,S} 2 *2 R!H u0 {1,D} {4,S} 3 *1 R!H u1 {1,S} -4 *3 H u0 {2,S} +4 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -422,7 +422,7 @@ 1 *1 R!H u1 {2,S} 2 *4 Ct u0 {1,S} {3,T} 3 *2 R!H u0 {2,T} {4,S} -4 *3 H u0 {3,S} +4 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -435,7 +435,7 @@ 1 *1 R!H u1 {2,S} 2 *4 Cb u0 {1,S} {3,B} 3 *2 R!H u0 {2,B} {4,S} -4 *3 H u0 {3,S} +4 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -448,7 +448,7 @@ 1 *4 R!H u0 {2,S} {3,[D,T,B]} 2 *2 R!H u0 {1,S} {4,S} 3 *1 R!H u1 {1,[D,T,B]} -4 *3 H u0 {2,S} +4 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -461,7 +461,7 @@ 1 *4 Cd u0 {2,S} {3,D} 2 *2 R!H u0 {1,S} {4,S} 3 *1 R!H u1 {1,D} -4 *3 H u0 {2,S} +4 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -481,7 +481,7 @@ 8 Cb u0 {4,B} {9,B} 9 Cb u0 {5,B} {8,B} 10 *1 R!H u1 {3,D} -11 *3 H u0 {7,S} +11 *3 [H,Val7] u0 {7,S} """, kinetics = None, ) @@ -494,7 +494,7 @@ 1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *2 R!H u0 {2,S} {4,S} -4 *3 H u0 {3,S} +4 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -507,7 +507,7 @@ 1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *2 R!H u0 {2,S} {4,S} -4 *3 H u0 {3,S} +4 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -520,7 +520,7 @@ 1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *2 R!H u0 {2,B} {4,S} -4 *3 H u0 {3,S} +4 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -534,7 +534,7 @@ 2 *4 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} 3 *2 R!H u0 {1,[S,D,T,B]} {5,S} 4 *1 R!H u1 {2,[S,D,T,B]} -5 *3 H u0 {3,S} +5 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -548,7 +548,7 @@ 2 *4 R!H u1 {1,[S,D,T,B]} {3,[S,D,T,B]} 3 *5 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} 4 *2 R!H u0 {3,[S,D,T,B]} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -562,7 +562,7 @@ 2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} 3 *5 R!H u1 {2,[S,D,T,B]} {4,[S,D,T,B]} 4 *2 R!H u0 {3,[S,D,T,B]} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -576,7 +576,7 @@ 2 *4 R!H u0 {1,[S,D,T,B]} {4,[S,D,T,B]} 3 *2 R!H u0 {1,[S,D,T,B]} {5,S} 4 *1 R!H u1 {2,[S,D,T,B]} -5 *3 H u0 {3,S} +5 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -590,7 +590,7 @@ 2 *4 R!H u0 {1,S} {4,[S,D,T,B]} 3 *2 R!H u0 {1,[S,D,T,B]} {5,S} 4 *1 R!H u1 {2,[S,D,T,B]} -5 *3 H u0 {3,S} +5 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -604,7 +604,7 @@ 2 *4 R!H u0 {1,S} {4,[S,D,T,B]} 3 *2 R!H u0 {1,S} {5,S} 4 *1 R!H u1 {2,[S,D,T,B]} -5 *3 H u0 {3,S} +5 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -618,7 +618,7 @@ 2 *4 R!H u0 {1,S} {4,S} 3 *2 R!H u0 {1,S} {5,S} 4 *1 R!H u1 {2,S} -5 *3 H u0 {3,S} +5 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -633,7 +633,7 @@ 3 *2 R!H u0 {1,S} {6,S} 4 Cd u0 {1,D} 5 *1 R!H u1 {2,S} -6 *3 H u0 {3,S} +6 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -648,7 +648,7 @@ 3 *2 R!H u0 {2,S} {6,S} 4 *1 R!H u1 {1,S} 5 Cd u0 {1,D} -6 *3 H u0 {3,S} +6 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -662,7 +662,7 @@ 2 *4 S2s u0 {1,S} {3,S} 3 *5 Cs u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -676,7 +676,7 @@ 2 *4 Cs u0 {1,S} {4,S} 3 *2 R!H u0 {1,S} {5,S} 4 *1 R!H u1 {2,S} -5 *3 H u0 {3,S} +5 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -690,7 +690,7 @@ 2 *4 O2s u0 {1,S} {4,S} 3 *2 R!H u0 {1,S} {5,S} 4 *1 R!H u1 {2,S} -5 *3 H u0 {3,S} +5 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -705,7 +705,7 @@ 3 *2 R!H u0 {1,S} {6,S} 4 Cs u0 {1,S} 5 *1 R!H u1 {2,S} -6 *3 H u0 {3,S} +6 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -721,7 +721,7 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} 6 *1 R!H u1 {2,S} -7 *3 H u0 {3,S} +7 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -735,7 +735,7 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -749,7 +749,7 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -763,7 +763,7 @@ 2 *4 Cb u0 {1,B} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -777,7 +777,7 @@ 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *5 Cd u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -791,7 +791,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 Cd u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -805,7 +805,7 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *5 Cd u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -819,7 +819,7 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *5 Cd u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -833,7 +833,7 @@ 2 *4 Cb u0 {1,B} {3,S} 3 *5 Cd u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -847,7 +847,7 @@ 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *5 Ct u0 {2,S} {4,T} 4 *2 R!H u0 {3,T} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -861,7 +861,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 Ct u0 {2,S} {4,T} 4 *2 R!H u0 {3,T} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -875,7 +875,7 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *5 Ct u0 {2,S} {4,T} 4 *2 R!H u0 {3,T} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -889,7 +889,7 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *5 Ct u0 {2,S} {4,T} 4 *2 R!H u0 {3,T} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -903,7 +903,7 @@ 2 *4 Cb u0 {1,B} {3,S} 3 *5 Ct u0 {2,S} {4,T} 4 *2 R!H u0 {3,T} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -917,7 +917,7 @@ 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *5 Cb u0 {2,S} {4,B} 4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -931,7 +931,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 Cb u0 {2,S} {4,B} 4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -945,7 +945,7 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *5 Cb u0 {2,S} {4,B} 4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -959,7 +959,7 @@ 2 *4 Cd u0 {1,D} {3,S} {6,[S,D,B]} 3 *5 Cb u0 {2,S} {4,B} 4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} 6 C u0 {2,[S,D,B]} """, kinetics = None, @@ -980,7 +980,7 @@ 8 Cb u0 {4,B} {9,B} 9 Cb u0 {5,B} {8,B} 10 *1 R!H u1 {3,D} -11 *3 H u0 {4,S} +11 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -994,7 +994,7 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *5 Cb u0 {2,S} {4,B} 4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1008,7 +1008,7 @@ 2 *4 Cb u0 {1,B} {3,S} 3 *5 Cb u0 {2,S} {4,B} 4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1022,7 +1022,7 @@ 2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {4,S} 3 *2 R!H u0 {1,S} {5,S} 4 *1 R!H u1 {2,S} -5 *3 H u0 {3,S} +5 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -1036,7 +1036,7 @@ 2 *4 Cd u0 {1,D} {4,S} 3 *2 R!H u0 {1,S} {5,S} 4 *1 R!H u1 {2,S} -5 *3 H u0 {3,S} +5 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -1050,7 +1050,7 @@ 2 *4 Ct u0 {1,S} {3,T} 3 *5 Ct u0 {2,T} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1064,7 +1064,7 @@ 2 *4 Cb u0 {1,S} {3,B} 3 *5 Cb u0 {2,B} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1078,7 +1078,7 @@ 2 *4 [Cb,Cd] u0 {1,S} {3,[D,B]} 3 *5 [Cbf,Cdd] u0 {2,[D,B]} {4,[D,B]} 4 *2 R!H u0 {3,[D,B]} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1092,7 +1092,7 @@ 2 *4 Cb u0 {1,S} {3,B} 3 *5 Cbf u0 {2,B} {4,B} 4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1106,7 +1106,7 @@ 2 *4 [Cbf,Cdd] u0 {1,[D,B]} {3,[D,B]} 3 *5 [Cb,Cd] u0 {2,[D,B]} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1120,7 +1120,7 @@ 2 *4 Cbf u0 {1,B} {3,B} 3 *5 Cb u0 {2,B} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1134,7 +1134,7 @@ 2 *4 Cbf u0 {1,B} {3,B} {12,B} 3 *5 Cbf u0 {2,B} {4,B} {9,B} 4 *2 R!H u0 {3,B} {5,S} {6,B} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} 6 [Cb,Cbf] u0 {4,B} {7,B} 7 [Cb,Cbf] u0 {6,B} {8,B} 8 [Cb,Cbf] u0 {7,B} {9,B} @@ -1159,7 +1159,7 @@ 3 *4 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} 4 *2 R!H u0 {2,[S,D,T,B]} {6,S} 5 *1 R!H u1 {3,[S,D,T,B]} -6 *3 H u0 {4,S} +6 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1174,7 +1174,7 @@ 3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1189,7 +1189,7 @@ 3 *6 R!H u1 {2,[S,D,T,B]} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1204,7 +1204,7 @@ 3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} 4 *5 R!H u1 {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1219,7 +1219,7 @@ 3 *4 R!H u0 {1,[S,D,T,B]} {5,[S,D,T,B]} 4 *2 R!H u0 {2,[S,D,T,B]} {6,S} 5 *1 R!H u1 {3,[S,D,T,B]} -6 *3 H u0 {4,S} +6 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1234,7 +1234,7 @@ 3 *4 R!H u0 {1,S} {5,[S,D,T,B]} 4 *2 R!H u0 {2,[S,D,T,B]} {6,S} 5 *1 R!H u1 {3,[S,D,T,B]} -6 *3 H u0 {4,S} +6 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1249,7 +1249,7 @@ 3 *4 R!H u0 {1,S} {5,S} 4 *2 R!H u0 {2,[S,D,T,B]} {6,S} 5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +6 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1264,7 +1264,7 @@ 3 *4 R!H u0 {1,S} {5,S} 4 *2 R!H u0 {2,S} {6,S} 5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +6 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1279,7 +1279,7 @@ 3 *4 C u0 {1,S} {5,S} 4 *2 R!H u0 {2,S} {6,S} 5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +6 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1294,7 +1294,7 @@ 3 *2 R!H u0 {1,S} {6,S} 4 *4 C u0 {2,S} {7,S} 5 Cd u0 {1,D} -6 *3 H u0 {3,S} +6 *3 [H,Val7] u0 {3,S} 7 *1 R!H u1 {4,S} """, kinetics = None, @@ -1311,7 +1311,7 @@ 4 *2 R!H u0 {3,S} {7,S} 5 *1 R!H u1 {1,S} 6 Cd u0 {1,D} -7 *3 H u0 {4,S} +7 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1325,7 +1325,7 @@ 2 *5 C u0 {1,S} {3,S} 3 *6 C u0 {2,S} {4,S} 4 *4 C u0 {3,S} {7,S} -5 *3 H u0 {1,S} +5 *3 [H,Val7] u0 {1,S} 6 O2d u0 {1,D} 7 *1 R!H u1 {4,S} """, @@ -1342,7 +1342,7 @@ 3 *6 C u0 {2,S} {4,S} 4 *5 CO u0 {3,S} {5,S} {7,D} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} 7 O2d u0 {4,D} """, kinetics = None, @@ -1358,7 +1358,7 @@ 3 *6 CO u0 {2,S} {4,S} {7,D} 4 *5 C u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} 7 O2d u0 {3,D} """, kinetics = None, @@ -1374,7 +1374,7 @@ 3 *6 C u0 {2,S} {4,S} 4 *5 C u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} 7 O2d u0 {2,D} """, kinetics = None, @@ -1390,7 +1390,7 @@ 3 *4 Cs u0 {1,S} {5,S} 4 *2 R!H u0 {2,S} {6,S} 5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +6 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1405,7 +1405,7 @@ 3 *4 O2s u0 {1,S} {5,S} 4 *2 R!H u0 {2,S} {6,S} 5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +6 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1421,7 +1421,7 @@ 4 *2 R!H u0 {2,S} {7,S} 5 Cs u0 {1,S} 6 *1 R!H u1 {3,S} -7 *3 H u0 {4,S} +7 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1438,7 +1438,7 @@ 5 Cs u0 {1,S} 6 Cs u0 {1,S} 7 *1 R!H u1 {3,S} -8 *3 H u0 {4,S} +8 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1453,7 +1453,7 @@ 3 *2 R!H u0 {1,S} {6,S} 4 *4 O2s u0 {2,S} {7,S} 5 Cs u0 {1,S} -6 *3 H u0 {3,S} +6 *3 [H,Val7] u0 {3,S} 7 *1 R!H u1 {4,S} """, kinetics = None, @@ -1470,7 +1470,7 @@ 4 *4 O2s u0 {2,S} {8,S} 5 Cs u0 {1,S} 6 Cs u0 {1,S} -7 *3 H u0 {3,S} +7 *3 [H,Val7] u0 {3,S} 8 *1 R!H u1 {4,S} """, kinetics = None, @@ -1486,7 +1486,7 @@ 3 *4 R!H u0 {1,S} {5,S} 4 *2 R!H u0 {2,D} {6,S} 5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +6 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1501,7 +1501,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 Ct u0 {3,S} {5,T} 5 *2 R!H u0 {4,T} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1516,7 +1516,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cb u0 {3,S} {5,B} 5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1531,7 +1531,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,[S,D,T,B]} 5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1546,7 +1546,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1561,7 +1561,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cd u0 {3,S} {5,D} 5 *2 R!H u0 {4,D} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1576,7 +1576,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 Ct u0 {3,S} {5,T} 5 *2 R!H u0 {4,T} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1591,7 +1591,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cb u0 {3,S} {5,B} 5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1606,7 +1606,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,[S,D,T,B]} 5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1621,7 +1621,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1636,7 +1636,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cd u0 {3,S} {5,D} 5 *2 R!H u0 {4,D} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1651,7 +1651,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 Ct u0 {3,S} {5,T} 5 *2 R!H u0 {4,T} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1666,7 +1666,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cb u0 {3,S} {5,B} 5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1681,7 +1681,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,[S,D,T,B]} 5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1696,7 +1696,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1711,7 +1711,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cd u0 {3,S} {5,D} 5 *2 R!H u0 {4,D} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1726,7 +1726,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 Ct u0 {3,S} {5,T} 5 *2 R!H u0 {4,T} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1741,7 +1741,7 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cb u0 {3,S} {5,B} 5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1756,7 +1756,7 @@ 3 *4 R!H u0 {1,S} {5,[S,D,T,B]} 4 *2 R!H u0 {2,S} {6,S} 5 *1 R!H u1 {3,[S,D,T,B]} -6 *3 H u0 {4,S} +6 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1771,7 +1771,7 @@ 3 *6 R!H u0 {2,S} {4,[D,T,B]} 4 *5 R!H u0 {3,[D,T,B]} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1786,7 +1786,7 @@ 3 *6 R!H u0 {2,S} {4,[D,T,B]} 4 *5 R!H u0 {3,[D,T,B]} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} 7 Cd u0 {2,D} """, kinetics = None, @@ -1802,7 +1802,7 @@ 3 *4 Cd u0 {1,S} {5,D} 4 *2 R!H u0 {2,S} {6,S} 5 *1 R!H u1 {3,D} -6 *3 H u0 {4,S} +6 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1817,7 +1817,7 @@ 3 *6 R!H u0 {2,S} {4,[D,T,B]} 4 *5 R!H u0 {3,[D,T,B]} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1832,7 +1832,7 @@ 3 *6 R!H u0 {2,S} {4,[D,T,B]} 4 *5 R!H u0 {3,[D,T,B]} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1847,7 +1847,7 @@ 3 *4 R!H u0 {1,[D,T,B]} {5,S} 4 *2 R!H u0 {2,[S,D,T,B]} {6,S} 5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +6 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1862,7 +1862,7 @@ 3 *4 R!H u0 {1,[D,T,B]} {5,S} 4 *2 R!H u0 {2,S} {6,S} 5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +6 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1877,7 +1877,7 @@ 3 *4 R!H u0 {1,[D,T,B]} {5,S} 4 *2 R!H u0 {2,D} {6,S} 5 *1 R!H u1 {3,S} -6 *3 H u0 {4,S} +6 *3 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -1892,7 +1892,7 @@ 3 *6 R!H u0 {2,[D,T,B]} {4,S} 4 *5 Ct u0 {3,S} {5,T} 5 *2 R!H u0 {4,T} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1907,7 +1907,7 @@ 3 *6 R!H u0 {2,[D,T,B]} {4,S} 4 *5 Cb u0 {3,S} {5,B} 5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1922,7 +1922,7 @@ 3 *6 Cb u0 {2,B} {4,S} 4 *5 R!H u0 {3,S} {5,[S,D,T,B]} 5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1937,7 +1937,7 @@ 3 *6 Cb u0 {2,B} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1952,7 +1952,7 @@ 3 *6 Cb u0 {2,B} {4,S} 4 *5 Cd u0 {3,S} {5,D} 5 *2 R!H u0 {4,D} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1967,7 +1967,7 @@ 3 *6 Cb u0 {2,B} {4,S} 4 *5 Ct u0 {3,S} {5,T} 5 *2 R!H u0 {4,T} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1982,7 +1982,7 @@ 3 *6 Cb u0 {2,B} {4,S} 4 *5 Cb u0 {3,S} {5,B} 5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -1997,7 +1997,7 @@ 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} 5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -2012,7 +2012,7 @@ 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} 5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -2027,7 +2027,7 @@ 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} 5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -2042,7 +2042,7 @@ 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} 5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -2057,7 +2057,7 @@ 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} 5 *2 R!H u0 {4,B} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -2072,7 +2072,7 @@ 3 *6 Cbf u0 {2,B} {4,B} 4 *5 Cb u0 {3,B} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -2087,7 +2087,7 @@ 3 *6 Cbf u0 {2,B} {4,B} {13,B} 4 *5 Cbf u0 {3,B} {5,B} {10,B} 5 *2 R!H u0 {4,B} {6,S} {7,B} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} 7 [Cb,Cbf] u0 {5,B} {8,B} 8 [Cb,Cbf] u0 {7,B} {9,B} 9 [Cb,Cbf] u0 {8,B} {10,B} @@ -2112,7 +2112,7 @@ 3 *6 Cbf u0 {2,B} {4,B} {10,B} 4 *5 Cb u0 {3,B} {5,S} {7,B} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} 7 [Cb,Cbf] u0 {4,B} {8,B} 8 [Cb,Cbf] u0 {7,B} {9,B} 9 [Cb,Cbf] u0 {8,B} {10,B} @@ -2137,7 +2137,7 @@ 3 *6 Cbf u0 {2,B} {4,B} {13,B} 4 *5 Cbf u0 {3,B} {5,B} {10,B} 5 *2 R!H u0 {4,B} {6,S} {7,B} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} 7 [Cb,Cbf] u0 {5,B} {8,B} 8 [Cb,Cbf] u0 {7,B} {9,B} 9 [Cb,Cbf] u0 {8,B} {10,B} @@ -2165,7 +2165,7 @@ 3 *6 R!H u0 {2,[D,T,B]} {4,[D,T,B]} 4 *5 R!H u0 {3,[D,T,B]} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -2181,7 +2181,7 @@ 4 *4 R!H ux {2,[S,D,T,B]} {6,[S,D,T,B]} 5 *2 R!H u0 {3,[S,D,T,B]} {7,S} 6 *1 R!H u1 {4,[S,D,T,B]} -7 *3 H u0 {5,S} +7 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -2197,7 +2197,7 @@ 4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} 6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2213,7 +2213,7 @@ 4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} 6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2229,7 +2229,7 @@ 4 *7 R!H u1 {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} 6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2245,7 +2245,7 @@ 4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *5 R!H u1 {4,[S,D,T,B]} {6,[S,D,T,B]} 6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2261,7 +2261,7 @@ 4 *4 R!H u0 {2,[S,D,T,B]} {6,[S,D,T,B]} 5 *2 R!H u0 {3,[S,D,T,B]} {7,S} 6 *1 R!H u1 {4,[S,D,T,B]} -7 *3 H u0 {5,S} +7 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -2277,7 +2277,7 @@ 4 *4 R!H u0 {2,S} {6,[S,D,T,B]} 5 *2 R!H u0 {3,[S,D,T,B]} {7,S} 6 *1 R!H u1 {4,[S,D,T,B]} -7 *3 H u0 {5,S} +7 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -2293,7 +2293,7 @@ 4 *4 R!H u0 {2,S} {6,S} 5 *2 R!H u0 {3,[S,D,T,B]} {7,S} 6 *1 R!H u1 {4,S} -7 *3 H u0 {5,S} +7 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -2309,7 +2309,7 @@ 4 *4 R!H u0 {2,S} {6,S} 5 *2 R!H u0 {3,S} {7,S} 6 *1 R!H u1 {4,S} -7 *3 H u0 {5,S} +7 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -2325,7 +2325,7 @@ 4 *2 R!H u0 {1,S} {7,S} 5 *4 R!H u0 {3,S} {8,S} 6 Cd u0 {1,D} -7 *3 H u0 {4,S} +7 *3 [H,Val7] u0 {4,S} 8 *1 R!H u1 {5,S} """, kinetics = None, @@ -2343,7 +2343,7 @@ 5 *2 R!H u0 {4,S} {8,S} 6 *1 R!H u1 {1,S} 7 Cd u0 {1,D} -8 *3 H u0 {5,S} +8 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -2359,7 +2359,7 @@ 4 *4 O2s u0 {2,S} {6,S} 5 *2 R!H u0 {3,S} {7,S} 6 *1 R!H u1 {4,S} -7 *3 H u0 {5,S} +7 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -2376,7 +2376,7 @@ 5 *2 R!H u0 {3,S} {8,S} 6 Cs u0 {1,S} 7 *1 R!H u1 {4,S} -8 *3 H u0 {5,S} +8 *3 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -2392,7 +2392,7 @@ 4 *5 Cs u0 {2,S} {3,S} 5 *4 O2s u0 {1,S} {9,S} 6 Cs u0 {1,S} -7 *3 H u0 {2,S} +7 *3 [H,Val7] u0 {2,S} 8 Cs u0 {2,S} 9 *1 R!H u1 {5,S} """, @@ -2409,7 +2409,7 @@ 3 *7 Cs u0 {2,S} {4,S} 4 *6 Cs u0 {3,S} {5,S} 5 *4 O2s u0 {4,S} {8,S} -6 *3 H u0 {1,S} +6 *3 [H,Val7] u0 {1,S} 7 Cs u0 {1,S} 8 *1 R!H u1 {5,S} """, @@ -2431,7 +2431,7 @@ 8 C u0 {3,S} {5,D} 9 *1 R!H u1 {6,S} {10,S} 10 C u0 {7,S} {9,S} -11 *3 H u0 {3,S} +11 *3 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -2447,7 +2447,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,D} 6 *2 R!H u0 {5,D} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2463,7 +2463,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,T} 6 *2 R!H u0 {5,T} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2479,7 +2479,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,B} 6 *2 R!H u0 {5,B} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2495,7 +2495,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,[S,D,T,B]} 6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2511,7 +2511,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2527,7 +2527,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,D} 6 *2 R!H u0 {5,D} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2543,7 +2543,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,T} 6 *2 R!H u0 {5,T} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2559,7 +2559,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,B} 6 *2 R!H u0 {5,B} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2575,7 +2575,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,[S,D,T,B]} 6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2591,7 +2591,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2607,7 +2607,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,D} 6 *2 R!H u0 {5,D} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2623,7 +2623,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,T} 6 *2 R!H u0 {5,T} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2639,7 +2639,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,B} 6 *2 R!H u0 {5,B} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2655,7 +2655,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,[S,D,T,B]} 6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2671,7 +2671,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2687,7 +2687,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,D} 6 *2 R!H u0 {5,D} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2703,7 +2703,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,T} 6 *2 R!H u0 {5,T} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2719,7 +2719,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,B} 6 *2 R!H u0 {5,B} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2735,7 +2735,7 @@ 4 *7 R!H u0 {3,S} {5,[D,T,B]} 5 *5 R!H u0 {4,[D,T,B]} {6,S} 6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2751,7 +2751,7 @@ 4 *7 R!H u0 {3,S} {5,[D,T,B]} 5 *5 R!H u0 {4,[D,T,B]} {6,S} 6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} 8 Cd u0 {2,D} """, kinetics = None, @@ -2768,7 +2768,7 @@ 4 *7 R!H u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,[S,D,T,B]} 6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2784,7 +2784,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,[S,D,T,B]} 6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2800,7 +2800,7 @@ 4 *7 R!H u0 {3,S} {5,[D,T,B]} 5 *5 R!H u0 {4,[D,T,B]} {6,S} 6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2816,7 +2816,7 @@ 4 *7 R!H u0 {3,S} {5,[S,D,T,B]} 5 *5 R!H u0 {4,[S,D,T,B]} {6,S} 6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2832,7 +2832,7 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,[D,T,B]} 6 *2 R!H u0 {5,[D,T,B]} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2848,7 +2848,7 @@ 4 *7 Cb u0 {3,S} {5,B} 5 *5 Cbf u0 {4,B} {6,B} 6 *2 R!H u0 {5,B} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2864,7 +2864,7 @@ 4 *7 Cb u0 {3,B} {5,S} 5 *5 R!H u0 {4,S} {6,[S,D,T,B]} 6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2880,7 +2880,7 @@ 4 *7 Cbf u0 {3,B} {5,B} 5 *5 Cb u0 {4,B} {6,S} 6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2896,7 +2896,7 @@ 4 *7 Cb u0 {3,B} {5,S} 5 *5 R!H u0 {4,S} {6,[S,D,T,B]} 6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2912,7 +2912,7 @@ 4 *7 Cbf u0 {3,B} {5,B} 5 *5 Cb u0 {4,B} {6,S} 6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2928,7 +2928,7 @@ 4 *7 Cbf u0 {3,B} {5,B} 5 *5 Cbf u0 {4,B} {6,B} 6 *2 R!H u0 {5,B} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2944,7 +2944,7 @@ 4 *7 Cbf u0 {3,B} {5,B} 5 *5 Cbf u0 {4,B} {6,B} 6 *2 R!H u0 {5,B} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2960,7 +2960,7 @@ 4 *7 Cbf u0 {3,B} {5,B} 5 *5 Cb u0 {4,B} {6,S} 6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2976,7 +2976,7 @@ 4 *7 Cbf u0 {3,B} {5,B} 5 *5 Cbf u0 {4,B} {6,B} 6 *2 R!H u0 {5,B} {7,S} -7 *3 H u0 {6,S} +7 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -2993,7 +2993,7 @@ 5 *4 R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} 6 *2 R!H u0 {4,[S,D,T,B]} {8,S} 7 *1 R!H u1 {5,[S,D,T,B]} -8 *3 H u0 {6,S} +8 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -3010,7 +3010,7 @@ 5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} 6 *5 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} 7 *2 R!H u0 {6,[S,D,T,B]} {8,S} -8 *3 H u0 {7,S} +8 *3 [H,Val7] u0 {7,S} """, kinetics = None, ) @@ -3027,7 +3027,7 @@ 5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} 6 *5 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} 7 *2 R!H u0 {6,[S,D,T,B]} {8,S} -8 *3 H u0 {7,S} +8 *3 [H,Val7] u0 {7,S} """, kinetics = None, ) @@ -3044,7 +3044,7 @@ 5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} 6 *5 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} 7 *2 R!H u0 {6,[S,D,T,B]} {8,S} -8 *3 H u0 {7,S} +8 *3 [H,Val7] u0 {7,S} """, kinetics = None, ) @@ -3061,7 +3061,7 @@ 5 *8 R!H u1 {4,[S,D,T,B]} {6,[S,D,T,B]} 6 *5 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} 7 *2 R!H u0 {6,[S,D,T,B]} {8,S} -8 *3 H u0 {7,S} +8 *3 [H,Val7] u0 {7,S} """, kinetics = None, ) @@ -3078,7 +3078,7 @@ 5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} 6 *5 R!H u1 {5,[S,D,T,B]} {7,[S,D,T,B]} 7 *2 R!H u0 {6,[S,D,T,B]} {8,S} -8 *3 H u0 {7,S} +8 *3 [H,Val7] u0 {7,S} """, kinetics = None, ) @@ -3095,7 +3095,7 @@ 5 *4 R!H u0 {3,[S,D,T,B]} {7,[S,D,T,B]} 6 *2 R!H u0 {4,[S,D,T,B]} {8,S} 7 *1 R!H u1 {5,[S,D,T,B]} -8 *3 H u0 {6,S} +8 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -3112,7 +3112,7 @@ 5 *4 O2s u0 {3,S} {7,S} 6 *2 R!H u0 {4,[S,D,T,B]} {8,S} 7 *1 R!H u1 {5,S} -8 *3 H u0 {6,S} +8 *3 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -3128,7 +3128,7 @@ 4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *6 R!H u0 {4,[S,D,T,B]} {6,S} 6 *4 O2s u0 {5,S} {9,S} -7 *3 H u0 {1,S} +7 *3 [H,Val7] u0 {1,S} 8 Cs u0 {1,S} 9 *1 R!H u1 {6,S} """, @@ -3147,7 +3147,7 @@ 5 *8 R!H u0 {4,D} {6,S} 6 *5 R!H u0 {5,S} {7,S} 7 *2 R!H u0 {6,S} {8,S} -8 *3 H u0 {7,S} +8 *3 [H,Val7] u0 {7,S} """, kinetics = None, ) @@ -3165,7 +3165,7 @@ 6 *4 R!H ux {4,[S,D,T,B]} {8,[S,D,T,B]} 7 *2 R!H u0 {5,[S,D,T,B]} {9,S} 8 *1 R!H u1 {6,[S,D,T,B]} -9 *3 H u0 {7,S} +9 *3 [H,Val7] u0 {7,S} """, kinetics = None, ) @@ -3183,7 +3183,7 @@ 6 *9 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} 7 *5 R!H u0 {6,[S,D,T,B]} {8,[S,D,T,B]} 8 *2 R!H u0 {7,[S,D,T,B]} {9,S} -9 *3 H u0 {8,S} +9 *3 [H,Val7] u0 {8,S} """, kinetics = None, ) @@ -3201,7 +3201,7 @@ 6 *9 R!H u0 {5,S} {7,D} 7 *5 R!H u0 {6,D} {8,S} 8 *2 R!H u0 {7,S} {9,S} -9 *3 H u0 {8,S} +9 *3 [H,Val7] u0 {8,S} """, kinetics = None, ) @@ -3304,7 +3304,7 @@ group = """ 1 *1 Cd u1 {2,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -3434,8 +3434,8 @@ group = """ 1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -3446,7 +3446,7 @@ group = """ 1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 R!H u0 {1,S} """, kinetics = None, @@ -3458,7 +3458,7 @@ group = """ 1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 Cs u0 {1,S} """, kinetics = None, @@ -3475,7 +3475,7 @@ 4 Cd u0 {2,D} {5,S} 5 Cd u0 {3,D} {4,S} 6 *1 C u1 {1,S} {7,S} -7 H u0 {6,S} +7 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -3486,7 +3486,7 @@ group = """ 1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 O u0 {1,S} """, kinetics = None, @@ -3498,7 +3498,7 @@ group = """ 1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 S u0 {1,S} """, kinetics = None, @@ -3510,7 +3510,7 @@ group = """ 1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, @@ -3526,7 +3526,7 @@ 3 Cd u0 {1,S} {5,D} 4 *1 C u1 {2,S} {6,S} 5 Cd u0 {3,D} {7,S} -6 H u0 {4,S} +6 [H,Val7] u0 {4,S} 7 Cd u0 {5,S} """, kinetics = None, @@ -3540,7 +3540,7 @@ 1 Cd u0 {2,S} {3,D} 2 *1 C u1 {1,S} {4,S} 3 Cd u0 {1,D} {5,S} -4 H u0 {2,S} +4 [H,Val7] u0 {2,S} 5 Cd u0 {3,S} """, kinetics = None, @@ -3552,7 +3552,7 @@ group = """ 1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 Cd u0 {1,S} """, kinetics = None, @@ -3564,7 +3564,7 @@ group = """ 1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 Cb u0 {1,S} """, kinetics = None, @@ -3576,7 +3576,7 @@ group = """ 1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 Ct u0 {1,S} """, kinetics = None, @@ -3791,7 +3791,7 @@ group = """ 1 *2 CO u0 {2,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -3802,7 +3802,7 @@ group = """ 1 *2 O u0 {2,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -3813,7 +3813,7 @@ group = """ 1 *2 Ct u0 {2,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -3824,7 +3824,7 @@ group = """ 1 *2 Cb u0 {2,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -3835,7 +3835,7 @@ group = """ 1 *2 S u0 {2,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -3846,7 +3846,7 @@ group = """ 1 *2 Cd u0 {2,S} {3,D} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 [Cd,Cdd,O] u0 {1,D} """, kinetics = None, @@ -3858,7 +3858,7 @@ group = """ 1 *2 Cd u0 {2,S} {3,D} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 [Cd,Cdd] u0 {1,D} """, kinetics = None, @@ -3873,7 +3873,7 @@ 2 Cd u0 {1,S} {4,D} 3 *2 Cd u0 {1,D} {5,S} 4 Cd u0 {2,D} {6,S} -5 *3 H u0 {3,S} +5 *3 [H,Val7] u0 {3,S} 6 Cd u0 {4,S} """, kinetics = None, @@ -3885,7 +3885,7 @@ group = """ 1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 R u0 {1,S} """, kinetics = None, @@ -3897,8 +3897,8 @@ group = """ 1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -3909,7 +3909,7 @@ group = """ 1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 [Cs,O] u0 {1,S} """, kinetics = None, @@ -3921,7 +3921,7 @@ group = """ 1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, @@ -3933,7 +3933,7 @@ group = """ 1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 Cb u0 {1,S} """, kinetics = None, @@ -3947,7 +3947,7 @@ 1 Cd u0 {2,S} {3,D} 2 *2 Cd u0 {1,S} {4,S} 3 Cd u0 {1,D} {5,S} -4 *3 H u0 {2,S} +4 *3 [H,Val7] u0 {2,S} 5 Cb u0 {3,S} """, kinetics = None, @@ -3959,7 +3959,7 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} """, @@ -3973,7 +3973,7 @@ """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 O u0 {1,S} {5,S} -3 *3 H u0 {1,S} +3 *3 [H,Val7] u0 {1,S} 4 R u0 {1,S} 5 O u0 {2,S} """, @@ -3987,7 +3987,7 @@ """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 O u0 {1,S} {5,S} -3 *3 H u0 {1,S} +3 *3 [H,Val7] u0 {1,S} 4 Cs u0 {1,S} 5 O u0 {2,S} """, @@ -4001,8 +4001,8 @@ """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 O u0 {1,S} {5,S} -3 *3 H u0 {1,S} -4 H u0 {1,S} +3 *3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} 5 O u0 {2,S} """, kinetics = None, @@ -4014,9 +4014,9 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -4027,7 +4027,7 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 R!H u0 {1,S} 4 R!H u0 {1,S} """, @@ -4040,7 +4040,7 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 [Cs,O] u0 {1,S} 4 [Cs,O] u0 {1,S} """, @@ -4053,7 +4053,7 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -4068,7 +4068,7 @@ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} {3,S} 3 Cs u0 {1,S} {2,S} -4 *3 H u0 {1,S} +4 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -4082,7 +4082,7 @@ 2 Cs u0 {1,S} {4,S} 3 Cs u0 {1,S} {4,S} 4 Cs u0 {2,S} {3,S} -5 *3 H u0 {1,S} +5 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -4097,7 +4097,7 @@ 3 Cs u0 {1,S} {5,S} 4 Cs u0 {2,S} {5,S} 5 Cs u0 {3,S} {4,S} -6 *3 H u0 {1,S} +6 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -4108,7 +4108,7 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 O u0 {1,S} 4 [Cs,O] u0 {1,S} """, @@ -4130,7 +4130,7 @@ 1 *2 Cs u0 {2,S} {4,S} {5,S} 2 C u0 {1,S} {3,T} 3 C u0 {2,T} {6,S} -4 *3 H u0 {1,S} +4 *3 [H,Val7] u0 {1,S} 5 [Cs,O] u0 {1,S} 6 R u0 {3,S} """, @@ -4144,7 +4144,7 @@ """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} {5,D} {6,S} -3 *3 H u0 {1,S} +3 *3 [H,Val7] u0 {1,S} 4 [Cs,O] u0 {1,S} 5 O u0 {2,D} 6 R u0 {2,S} @@ -4158,7 +4158,7 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 C u0 {1,S} {5,D} {6,S} 4 [Cs,O] u0 {1,S} 5 S u0 {3,D} @@ -4176,7 +4176,7 @@ 2 *2 Cs u0 {1,S} {5,S} {6,S} 3 C u0 {1,D} {7,S} {8,S} 4 R u0 {1,S} -5 *3 H u0 {2,S} +5 *3 [H,Val7] u0 {2,S} 6 [Cs,O] u0 {2,S} 7 R u0 {3,S} 8 R u0 {3,S} @@ -4190,7 +4190,7 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 Cd u0 {1,S} {5,D} {6,S} 4 [Cs,O] u0 {1,S} 5 Cd u0 {3,D} {7,S} {8,S} @@ -4218,7 +4218,7 @@ 3 C u0 {1,S} {5,T} 4 C u0 {2,T} {7,S} 5 C u0 {3,T} {8,S} -6 *3 H u0 {1,S} +6 *3 [H,Val7] u0 {1,S} 7 R u0 {4,S} 8 R u0 {5,S} """, @@ -4236,7 +4236,7 @@ 4 C u0 {2,S} {5,T} 5 C u0 {4,T} {10,S} 6 R u0 {1,S} -7 *3 H u0 {2,S} +7 *3 [H,Val7] u0 {2,S} 8 R u0 {3,S} 9 R u0 {3,S} 10 C u0 {5,S} @@ -4254,7 +4254,7 @@ 3 C u0 {1,S} {5,D} {8,S} 4 C u0 {2,D} {9,S} {11,S} 5 C u0 {3,D} {10,S} {12,S} -6 *3 H u0 {1,S} +6 *3 [H,Val7] u0 {1,S} 7 R u0 {2,S} 8 R u0 {3,S} 9 R u0 {4,S} @@ -4275,7 +4275,7 @@ 3 C u0 {1,S} {5,D} 4 C u0 {2,D} {5,S} 5 C u0 {3,D} {4,S} -6 *3 H u0 {1,S} +6 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -4286,7 +4286,7 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 R!H u0 {1,S} 4 Cb u0 {1,S} """, @@ -4299,9 +4299,9 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 R!H u0 {1,S} -4 H u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -4312,9 +4312,9 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 Cs u0 {1,S} -4 H u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -4326,8 +4326,8 @@ """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} {5,S} -3 *3 H u0 {1,S} -4 H u0 {1,S} +3 *3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} 5 Cs u0 {2,S} """, kinetics = None, @@ -4340,8 +4340,8 @@ """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} {5,S} {6,S} -3 *3 H u0 {1,S} -4 H u0 {1,S} +3 *3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} 5 Cs u0 {2,S} 6 Cs u0 {2,S} """, @@ -4358,8 +4358,8 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 *3 H u0 {2,S} -7 H u0 {2,S} +6 *3 [H,Val7] u0 {2,S} +7 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -4372,9 +4372,9 @@ 1 *2 Cs u0 {2,S} {4,S} {5,S} 2 Cs u0 {1,S} {3,S} 3 O u0 {2,S} {6,S} -4 *3 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {3,S} +4 *3 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {1,S} +6 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -4385,9 +4385,9 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 O u0 {1,S} -4 H u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -4398,9 +4398,9 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 S u0 {1,S} -4 H u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -4411,9 +4411,9 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 [Cd,Ct,CS,CO] u0 {1,S} -4 H u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -4426,8 +4426,8 @@ 1 *2 Cs u0 {2,S} {4,S} {5,S} 2 Ct u0 {1,S} {3,T} 3 C u0 {2,T} {6,S} -4 *3 H u0 {1,S} -5 H u0 {1,S} +4 *3 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {1,S} 6 R u0 {3,S} """, kinetics = None, @@ -4440,8 +4440,8 @@ """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} {6,S} -3 *3 H u0 {1,S} -4 H u0 {1,S} +3 *3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} 5 O u0 {2,D} 6 R u0 {2,S} """, @@ -4454,9 +4454,9 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 CS u0 {1,S} {5,D} {6,S} -4 H u0 {1,S} +4 [H,Val7] u0 {1,S} 5 S u0 {3,D} 6 R u0 {3,S} """, @@ -4470,8 +4470,8 @@ """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} -3 *3 H u0 {1,S} -4 H u0 {1,S} +3 *3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} 5 C u0 {2,D} """, kinetics = None, @@ -4485,8 +4485,8 @@ 1 *2 Cs u0 {2,S} {4,S} {5,S} 2 Cd u0 {1,S} {3,D} 3 Cd u0 {2,D} {6,S} -4 *3 H u0 {1,S} -5 H u0 {1,S} +4 *3 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {1,S} 6 Cd u0 {3,S} """, kinetics = None, @@ -4498,9 +4498,9 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} +4 [H,Val7] u0 {1,S} 5 Cd u0 {3,D} {6,S} 6 Cd u0 {5,S} {7,D} 7 Cd u0 {6,D} {8,S} @@ -4518,8 +4518,8 @@ 2 *2 Cs u0 {1,S} {5,S} {6,S} 3 C u0 {1,D} {7,S} {8,S} 4 R u0 {1,S} -5 *3 H u0 {2,S} -6 H u0 {2,S} +5 *3 [H,Val7] u0 {2,S} +6 [H,Val7] u0 {2,S} 7 Cb u0 {3,S} 8 R u0 {3,S} """, @@ -4532,9 +4532,9 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 Cb u0 {1,S} -4 H u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -4548,7 +4548,7 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *5 Cd u0 {2,S} {4,D} {7,S} 4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +5 *3 [H,Val7] u0 {4,S} 6 Cd u0 {1,S} {7,D} 7 Cd u0 {3,S} {6,D} """, @@ -4884,12 +4884,12 @@ 5 Cb u0 {6,B} {7,B} 6 Cb u0 {3,B} {5,B} 7 *2 Cb u0 {4,B} {5,B} {8,S} -8 *3 H u0 {7,S} +8 *3 [H,Val7] u0 {7,S} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position +Forbid a radical 1 atoms away from a phenyl side group from abstracting an [H,Val7]from the meta-position because the TS would be far too strained. Resonance form 1. """, ) @@ -4905,12 +4905,12 @@ 5 C u0 {2,S} {6,D} 6 C u0 {4,S} {5,D} 7 *1 R!H u1 {1,[S,D,T]} -8 *3 H u0 {2,S} +8 *3 [H,Val7] u0 {2,S} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position +Forbid a radical 1 atoms away from a phenyl side group from abstracting an [H,Val7]from the meta-position because the TS would be far too strained. Resonance form 2. """, ) @@ -4926,12 +4926,12 @@ 5 C u0 {2,D} {6,S} 6 C u0 {4,D} {5,S} 7 *1 R!H u1 {1,[S,D,T]} -8 *3 H u0 {2,S} +8 *3 [H,Val7] u0 {2,S} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position +Forbid a radical 1 atoms away from a phenyl side group from abstracting an [H,Val7]from the meta-position because the TS would be far too strained. Resonance form 3. """, ) @@ -4948,12 +4948,12 @@ 6 Cb u0 {7,B} {8,B} 7 *2 Cb u0 {4,B} {6,B} {9,S} 8 Cb u0 {5,B} {6,B} -9 *3 H u0 {7,S} +9 *3 [H,Val7] u0 {7,S} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +Forbid a radical 2 atoms away from a phenyl side group from abstracting an [H,Val7]from the meta-position because the TS would be far too strained. Resonance form 1. """, ) @@ -4969,13 +4969,13 @@ 5 C u0 {2,D} {6,S} 6 C u0 {4,D} {5,S} 7 R!H u0 {1,[S,D,T]} {9,[S,D,T]} -8 *3 H u0 {2,S} +8 *3 [H,Val7] u0 {2,S} 9 *1 R!H u1 {7,[S,D,T]} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +Forbid a radical 2 atoms away from a phenyl side group from abstracting an [H,Val7]from the meta-position because the TS would be far too strained. Resonance form 2. """, ) @@ -4991,13 +4991,13 @@ 5 C u0 {2,S} {6,D} 6 C u0 {4,S} {5,D} 7 R!H u0 {1,[S,D,T]} {9,[S,D,T]} -8 *3 H u0 {2,S} +8 *3 [H,Val7] u0 {2,S} 9 *1 R!H u1 {7,[S,D,T]} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +Forbid a radical 2 atoms away from a phenyl side group from abstracting an [H,Val7]from the meta-position because the TS would be far too strained. Resonance form 3. """, ) @@ -5014,13 +5014,13 @@ 6 Cb u0 {7,B} {8,B} 7 *2 Cb u0 {4,B} {6,B} {9,S} 8 Cb u0 {5,B} {6,B} -9 *3 H u0 {7,S} +9 *3 [H,Val7] u0 {7,S} 10 *1 R!H u1 {3,[S,D,T]} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +Forbid a radical 2 atoms away from a phenyl side group from abstracting an [H,Val7]from the meta-position because the TS would be far too strained. Resonance form 1. """, ) @@ -5037,13 +5037,13 @@ 6 C u0 {2,S} {7,D} 7 C u0 {4,S} {6,D} 8 R!H u0 {5,[S,D,T]} {10,[S,D,T]} -9 *3 H u0 {2,S} +9 *3 [H,Val7] u0 {2,S} 10 *1 R!H u1 {8,[S,D,T]} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +Forbid a radical 2 atoms away from a phenyl side group from abstracting an [H,Val7]from the meta-position because the TS would be far too strained. Resonance form 2. """, ) @@ -5060,13 +5060,13 @@ 6 C u0 {2,D} {7,S} 7 C u0 {4,D} {6,S} 8 R!H u0 {5,[S,D,T]} {10,[S,D,T]} -9 *3 H u0 {2,S} +9 *3 [H,Val7] u0 {2,S} 10 *1 R!H u1 {8,[S,D,T]} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +Forbid a radical 2 atoms away from a phenyl side group from abstracting an [H,Val7]from the meta-position because the TS would be far too strained. Resonance form 3. """, ) @@ -5082,12 +5082,12 @@ 5 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} 6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} 7 *1 R!H u1 {1,D} -8 *3 H u0 {2,S} +8 *3 [H,Val7] u0 {2,S} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical double-bonded to a 6-membered ring from abstracting an H the para position +Forbid a radical double-bonded to a 6-membered ring from abstracting an [H,Val7]the para position """, ) @@ -5102,12 +5102,12 @@ 5 *2 Cb u0 {6,B} {7,B} {8,S} 6 Cb u0 {3,B} {5,B} 7 Cb u0 {4,B} {5,B} -8 *3 H u0 {5,S} +8 *3 [H,Val7] u0 {5,S} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position +Forbid a radical 1 atoms away from a phenyl side group from abstracting an [H,Val7]from the para-position because the TS would be far too strained. Resonance form 1. """, ) @@ -5123,12 +5123,12 @@ 5 C u0 {2,D} {3,S} 6 C u0 {2,S} {4,D} 7 *1 R!H u1 {1,[S,D,T]} -8 *3 H u0 {2,S} +8 *3 [H,Val7] u0 {2,S} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position +Forbid a radical 1 atoms away from a phenyl side group from abstracting an [H,Val7]from the para-position because the TS would be far too strained. Resonance form 2. """, ) @@ -5144,12 +5144,12 @@ 5 C u0 {2,S} {3,D} 6 C u0 {2,D} {4,S} 7 *1 R!H u1 {1,[S,D,T]} -8 *3 H u0 {2,S} +8 *3 [H,Val7] u0 {2,S} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position +Forbid a radical 1 atoms away from a phenyl side group from abstracting an [H,Val7]from the para-position because the TS would be far too strained. Resonance form 3. """, ) @@ -5166,12 +5166,12 @@ 6 *2 Cb u0 {7,B} {8,B} {9,S} 7 Cb u0 {4,B} {6,B} 8 Cb u0 {5,B} {6,B} -9 *3 H u0 {6,S} +9 *3 [H,Val7] u0 {6,S} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +Forbid a radical 2 atoms away from a phenyl side group from abstracting an [H,Val7]from the para-position because the TS would be far too strained. Resonance form 1. """, ) @@ -5187,13 +5187,13 @@ 5 C u0 {2,D} {3,S} 6 C u0 {2,S} {4,D} 7 R!H u0 {1,[S,D,T]} {9,[S,D,T]} -8 *3 H u0 {2,S} +8 *3 [H,Val7] u0 {2,S} 9 *1 R!H u1 {7,[S,D,T]} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +Forbid a radical 2 atoms away from a phenyl side group from abstracting an [H,Val7]from the para-position because the TS would be far too strained. Resonance form 2. """, ) @@ -5209,13 +5209,13 @@ 5 C u0 {2,S} {3,D} 6 C u0 {2,D} {4,S} 7 R!H u0 {1,[S,D,T]} {9,[S,D,T]} -8 *3 H u0 {2,S} +8 *3 [H,Val7] u0 {2,S} 9 *1 R!H u1 {7,[S,D,T]} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +Forbid a radical 2 atoms away from a phenyl side group from abstracting an [H,Val7]from the para-position because the TS would be far too strained. Resonance form 3. """, ) @@ -5232,13 +5232,13 @@ 6 *2 Cb u0 {7,B} {8,B} {9,S} 7 Cb u0 {4,B} {6,B} 8 Cb u0 {5,B} {6,B} -9 *3 H u0 {6,S} +9 *3 [H,Val7] u0 {6,S} 10 *1 R!H u1 {3,[S,D,T]} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +Forbid a radical 2 atoms away from a phenyl side group from abstracting an [H,Val7]from the para-position because the TS would be far too strained. Resonance form 1. """, ) @@ -5255,13 +5255,13 @@ 6 C u0 {2,D} {4,S} 7 R!H u0 {1,[S,D,T]} {8,[S,D,T]} 8 R!H u0 {7,[S,D,T]} {10,[S,D,T]} -9 *3 H u0 {2,S} +9 *3 [H,Val7] u0 {2,S} 10 *1 R!H u1 {8,[S,D,T]} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +Forbid a radical 2 atoms away from a phenyl side group from abstracting an [H,Val7]from the para-position because the TS would be far too strained. Resonance form 2. """, ) @@ -5278,13 +5278,13 @@ 6 C u0 {2,S} {4,D} 7 R!H u0 {1,[S,D,T]} {8,[S,D,T]} 8 R!H u0 {7,[S,D,T]} {10,[S,D,T]} -9 *3 H u0 {2,S} +9 *3 [H,Val7] u0 {2,S} 10 *1 R!H u1 {8,[S,D,T]} """, shortDesc = u"""""", longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +Forbid a radical 2 atoms away from a phenyl side group from abstracting an [H,Val7]from the para-position because the TS would be far too strained. Resonance form 3. """, ) @@ -5301,7 +5301,7 @@ 6 *4 C u0 {5,S} {7,S} {8,D} 7 *1 C u1 {6,S} 8 *6 C u0 {1,S} {6,D} -9 *3 H u0 {2,S} +9 *3 [H,Val7] u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -5322,7 +5322,7 @@ 6 *4 C u0 {5,S} {7,S} {8,D} 7 *1 C u1 {6,S} 8 *6 C u0 {1,S} {6,D} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5343,7 +5343,7 @@ 6 *4 C u0 {5,S} {7,S} {8,D} 7 *1 C u1 {6,S} 8 C u0 {1,S} {6,D} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5363,7 +5363,7 @@ 5 *5 C u0 {2,S} {3,S} 6 *1 C u1 {1,S} {7,S} 7 C u0 {2,S} {6,S} -8 *3 H u0 {3,S} +8 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5383,7 +5383,7 @@ 5 C u0 {2,S} {3,S} 6 C u0 {1,S} {7,S} 7 *1 C u1 {2,S} {6,S} -8 *3 H u0 {3,S} +8 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5403,7 +5403,7 @@ 5 C u0 {1,S} {6,S} 6 C u0 {2,S} {5,S} 7 C u0 {2,S} {4,S} -8 *3 H u0 {3,S} +8 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5423,7 +5423,7 @@ 5 C u0 {2,S} {3,S} 6 *1 C u1 {1,S} {7,S} 7 *4 C u0 {2,S} {6,S} -8 *3 H u0 {3,S} +8 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5443,7 +5443,7 @@ 5 C u0 {1,S} {6,S} 6 C u0 {2,S} {5,S} 7 *4 C u0 {2,S} {4,S} -8 *3 H u0 {3,S} +8 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5463,7 +5463,7 @@ 5 *5 C u0 {2,S} {3,S} 6 *4 C u0 {1,S} {7,S} 7 *1 C u1 {2,S} {6,S} -8 *3 H u0 {3,S} +8 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5483,7 +5483,7 @@ 5 C u0 {2,S} {3,S} 6 C u0 {1,S} {7,S} 7 C u0 {2,S} {6,S} -8 *3 H u0 {3,S} +8 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5502,12 +5502,12 @@ 4 C u0 {1,S} {5,D} 5 C u0 {2,S} {4,D} 6 *1 C u1 {1,S} -7 *3 H u0 {2,S} +7 *3 [H,Val7] u0 {2,S} """, shortDesc = u"""""", longDesc = u""" -Prevents the fulvene + H radical with radical site on the tail from abstracting an H +Prevents the fulvene + [H,Val7]radical with radical site on the tail from abstracting an H from the far edge of the ring """, ) @@ -5522,12 +5522,12 @@ 4 C u0 {2,S} {6,D} 5 *1 C u0 {3,S} {6,S} 6 C u0 {4,D} {5,S} -7 *3 H u0 {1,S} +7 *3 [H,Val7] u0 {1,S} """, shortDesc = u"""""", longDesc = u""" -Prevents the fulvene + H radical with radical site on the ring-edge from abstracting an H +Prevents the fulvene + [H,Val7]radical with radical site on the ring-edge from abstracting an H from the end of the tail """, ) @@ -5544,7 +5544,7 @@ 6 C u0 {2,S} {8,S} 7 C u0 {3,S} {5,S} 8 C u0 {4,S} {6,S} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5565,7 +5565,7 @@ 6 C u0 {1,S} {8,S} 7 *1 C u1 {2,S} {8,S} 8 C u0 {6,S} {7,S} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5586,7 +5586,7 @@ 6 C u0 {2,S} {8,S} 7 *5 C u0 {3,S} {5,S} 8 C u0 {4,S} {6,S} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5607,7 +5607,7 @@ 6 *1 C u1 {2,S} {8,S} 7 *5 C u0 {3,S} {5,S} 8 C u0 {4,S} {6,S} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5628,7 +5628,7 @@ 6 C u0 {1,S} {8,S} 7 *1 C u1 {2,S} {8,S} 8 C u0 {6,S} {7,S} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5649,7 +5649,7 @@ 6 *1 C u1 {2,S} {8,S} 7 C u0 {3,S} {5,S} 8 C u0 {4,S} {6,S} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5670,7 +5670,7 @@ 6 C u0 {3,S} {7,S} 7 *2 C u0 {6,S} {8,S} {9,S} 8 C u0 {2,S} {7,S} -9 *3 H u0 {7,S} +9 *3 [H,Val7] u0 {7,S} """, shortDesc = u"""""", longDesc = @@ -5691,7 +5691,7 @@ 6 C u0 {2,S} {8,S} 7 *5 C u0 {3,S} {5,S} 8 C u0 {4,S} {6,S} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5712,7 +5712,7 @@ 6 *1 C u1 {2,S} {8,S} 7 *5 C u0 {3,S} {5,S} 8 *4 C u0 {4,S} {6,S} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5733,7 +5733,7 @@ 6 C u0 {1,S} {8,S} 7 *1 C u1 {2,S} {8,S} 8 *4 C u0 {6,S} {7,S} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5754,7 +5754,7 @@ 6 *1 C u1 {2,S} {8,S} 7 C u0 {3,S} {5,S} 8 *4 C u0 {4,S} {6,S} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5775,7 +5775,7 @@ 6 C u0 {1,S} {8,S} 7 *4 C u0 {2,S} {8,S} 8 *1 C u1 {6,S} {7,S} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5796,7 +5796,7 @@ 6 C u0 {1,S} {8,S} 7 *4 C u0 {2,S} {8,S} 8 *1 C u1 {6,S} {7,S} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5817,7 +5817,7 @@ 6 *4 C u0 {1,S} {8,S} 7 C u0 {2,S} {8,S} 8 *1 C u1 {6,S} {7,S} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5838,7 +5838,7 @@ 6 *4 C u0 {1,S} {8,S} 7 C u0 {2,S} {8,S} 8 *1 C u1 {6,S} {7,S} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5860,7 +5860,7 @@ 7 *2 C u0 {6,S} {8,S} {10,S} 8 C u0 {7,S} {9,S} 9 C u0 {2,S} {8,S} -10 *3 H u0 {7,S} +10 *3 [H,Val7] u0 {7,S} """, shortDesc = u"""""", longDesc = @@ -5882,7 +5882,7 @@ 7 *1 C u1 {6,S} {8,S} 8 C u0 {7,S} {9,S} 9 C u0 {2,S} {8,S} -10 *3 H u0 {5,S} +10 *3 [H,Val7] u0 {5,S} """, shortDesc = u"""""", longDesc = @@ -5904,7 +5904,7 @@ 7 C u0 {3,S} {9,S} 8 C u0 {4,S} {5,S} 9 C u0 {6,S} {7,S} -10 *3 H u0 {3,S} +10 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5926,7 +5926,7 @@ 7 *1 C u1 {1,S} {9,S} 8 C u0 {3,S} {5,S} 9 C u0 {6,S} {7,S} -10 *3 H u0 {3,S} +10 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5948,7 +5948,7 @@ 7 *5 C u0 {6,S} {8,S} 8 C u0 {7,S} {9,S} 9 C u0 {2,S} {8,S} -10 *3 H u0 {6,S} +10 *3 [H,Val7] u0 {6,S} """, shortDesc = u"""""", longDesc = @@ -5970,7 +5970,7 @@ 7 *1 C u1 {2,S} {9,S} 8 *5 C u0 {3,S} {5,S} 9 C u0 {6,S} {7,S} -10 *3 H u0 {3,S} +10 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5992,7 +5992,7 @@ 7 *1 C u1 {1,S} {9,S} 8 *5 C u0 {3,S} {5,S} 9 C u0 {6,S} {7,S} -10 *3 H u0 {3,S} +10 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6014,7 +6014,7 @@ 7 *5 C u0 {3,S} {9,S} 8 C u0 {4,S} {5,S} 9 C u0 {6,S} {7,S} -10 *3 H u0 {3,S} +10 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6036,7 +6036,7 @@ 7 *1 C u1 {2,S} {9,S} 8 C u0 {3,S} {5,S} 9 C u0 {6,S} {7,S} -10 *3 H u0 {3,S} +10 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6058,7 +6058,7 @@ 7 C u0 {3,S} {9,S} 8 C u0 {4,S} {5,S} 9 C u0 {6,S} {7,S} -10 *3 H u0 {3,S} +10 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6080,7 +6080,7 @@ 7 C u0 {6,S} {8,S} 8 C u0 {7,S} {9,S} 9 C u0 {2,S} {8,S} -10 *3 H u0 {6,S} +10 *3 [H,Val7] u0 {6,S} """, shortDesc = u"""""", longDesc = @@ -6102,7 +6102,7 @@ 7 *1 C u1 {1,S} {9,S} 8 C u0 {3,S} {5,S} 9 *4 C u0 {6,S} {7,S} -10 *3 H u0 {3,S} +10 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6124,7 +6124,7 @@ 7 *1 C u1 {1,S} {9,S} 8 *5 C u0 {3,S} {5,S} 9 *4 C u0 {6,S} {7,S} -10 *3 H u0 {3,S} +10 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6146,7 +6146,7 @@ 7 *1 C u1 {2,S} {9,S} 8 C u0 {3,S} {5,S} 9 *4 C u0 {6,S} {7,S} -10 *3 H u0 {3,S} +10 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6168,7 +6168,7 @@ 7 C u0 {3,S} {9,S} 8 *4 C u0 {4,S} {5,S} 9 C u0 {6,S} {7,S} -10 *3 H u0 {3,S} +10 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6190,7 +6190,7 @@ 7 C u0 {3,S} {9,S} 8 *1 C u1 {4,S} {5,S} 9 C u0 {6,S} {7,S} -10 *3 H u0 {3,S} +10 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6212,7 +6212,7 @@ 7 *4 C u0 {1,S} {9,S} 8 C u0 {3,S} {5,S} 9 *1 C u1 {6,S} {7,S} -10 *3 H u0 {3,S} +10 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6234,7 +6234,7 @@ 7 *4 C u0 {1,S} {9,S} 8 *5 C u0 {3,S} {5,S} 9 *1 C u1 {6,S} {7,S} -10 *3 H u0 {3,S} +10 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6256,7 +6256,7 @@ 7 C u0 {3,S} {9,S} 8 *1 C u1 {4,S} {5,S} 9 C u0 {6,S} {7,S} -10 *3 H u0 {3,S} +10 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6278,7 +6278,7 @@ 7 *5 C u0 {3,S} {9,S} 8 *1 C u1 {4,S} {5,S} 9 C u0 {6,S} {7,S} -10 *3 H u0 {3,S} +10 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6301,7 +6301,7 @@ 8 C u0 {7,S} {9,S} 9 C u0 {8,S} {10,S} 10 C u0 {6,S} {9,S} -11 *3 H u0 {7,S} +11 *3 [H,Val7] u0 {7,S} """, shortDesc = u"""""", longDesc = @@ -6324,7 +6324,7 @@ 8 *2 C u0 {7,S} {9,S} {11,S} 9 C u0 {8,S} {10,S} 10 C u0 {6,S} {9,S} -11 *3 H u0 {8,S} +11 *3 [H,Val7] u0 {8,S} """, shortDesc = u"""""", longDesc = @@ -6347,7 +6347,7 @@ 8 *2 C u0 {7,S} {9,S} {11,S} 9 *5 C u0 {8,S} {10,S} 10 C u0 {6,S} {9,S} -11 *3 H u0 {8,S} +11 *3 [H,Val7] u0 {8,S} """, shortDesc = u"""""", longDesc = @@ -6370,7 +6370,7 @@ 8 *2 C u0 {7,S} {9,S} {11,S} 9 *5 C u0 {8,S} {10,S} 10 C u0 {6,S} {9,S} -11 *3 H u0 {8,S} +11 *3 [H,Val7] u0 {8,S} """, shortDesc = u"""""", longDesc = @@ -6393,7 +6393,7 @@ 8 *2 C u0 {7,S} {9,S} {11,S} 9 C u0 {8,S} {10,S} 10 C u0 {6,S} {9,S} -11 *3 H u0 {8,S} +11 *3 [H,Val7] u0 {8,S} """, shortDesc = u"""""", longDesc = @@ -6416,7 +6416,7 @@ 8 *2 C u0 {7,S} {9,S} {11,S} 9 C u0 {8,S} {10,S} 10 C u0 {6,S} {9,S} -11 *3 H u0 {8,S} +11 *3 [H,Val7] u0 {8,S} """, shortDesc = u"""""", longDesc = @@ -6437,7 +6437,7 @@ 6 R!H u0 {5,S} {7,S} 7 R!H u0 {1,S} {6,S} {8,S} 8 *1 R!H u1 {7,S} -9 *3 H u0 {3,S} +9 *3 [H,Val7] u0 {3,S} """, shortDesc = u"""""", longDesc = From 02ee643e7a8fe2cac6c73a258e5b8f327c1073af Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:06:40 -0400 Subject: [PATCH 24/45] added intra_H_migration training reactions --- .../intra_H_migration/training/dictionary.txt | 163 ++++++++++++++++++ .../intra_H_migration/training/reactions.py | 112 ++++++++++++ 2 files changed, 275 insertions(+) diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index 25d64f45a9..3476d00f52 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -10933,4 +10933,167 @@ multiplicity 2 10 *3 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} +C3H5-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C3H5-8 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C4H3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 *1 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C4H3-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +C4H5-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H3F4 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 *2 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *1 C u1 p0 c0 {4,S} {5,S} {6,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C3H3F4-2 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 *2 C u1 p0 c0 {5,S} {9,S} {10,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} + +C3H3F4O +multiplicity 2 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 *2 O u0 p2 c0 {6,S} {11,S} +6 *4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {5,S} + +C3H3F4O-2 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 F u0 p3 c0 {8,S} +5 *2 O u1 p2 c0 {7,S} +6 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +8 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} + +C3H3F4O-3 +multiplicity 2 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 O u0 p2 c0 {6,S} {11,S} +6 *2 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} + +C3H3F4O-4 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {8,S} {11,S} +6 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +7 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +8 *2 C u1 p0 c0 {5,S} {6,S} {10,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {5,S} + +C3H3F4O-5 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 *2 O u0 p2 c0 {6,S} {11,S} +6 *4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +8 *1 C u1 p0 c0 {6,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {5,S} + +C3H3F4O-6 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 *2 O u1 p2 c0 {6,S} +6 *4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +8 *1 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index ff7187bebf..2c3423f369 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -8980,3 +8980,115 @@ """, ) +entry( + index = 432, + label = "C3H5-6 <=> C3H5-7", + degeneracy = 4.0, + kinetics = Arrhenius(A=(5e+51,'s^-1'), n=-13.02, Ea=(73300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is aC3H5 <=> CH3CHCH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: aC3H5 <=> CH3CHCH +""", +) + +entry( + index = 433, + label = "C3H5-4 <=> C3H5-8", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.5e+48,'s^-1'), n=-12.71, Ea=(53900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CCH2 <=> CH3CHCH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CCH2 <=> CH3CHCH +""", +) + +entry( + index = 434, + label = "C4H3 <=> C4H3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.1e+43,'s^-1'), n=-9.49, Ea=(53000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is nC4H3 <=> iC4H3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: nC4H3 <=> iC4H3 +""", +) + +entry( + index = 435, + label = "C4H5-3 <=> C4H5-9", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H5-2 <=> iC4H5""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H5-2 <=> iC4H5 +""", +) + +entry( + index = 436, + label = "C3H3F4 <=> C3H3F4-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6.465e+11,'s^-1'), n=0, Ea=(44130,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CFCF3 <=> CH2CHFCF3""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH3CFCF3 <=> CH2CHFCF3 +""", +) + +entry( + index = 437, + label = "C3H3F4O <=> C3H3F4O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.248e+06,'s^-1'), n=0.992, Ea=(2041,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2OHCFCF3 <=> CH2OCHFCF3""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH2OHCFCF3 <=> CH2OCHFCF3 +""", +) + +entry( + index = 438, + label = "C3H3F4O-3 <=> C3H3F4O-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.245e+06,'s^-1'), n=1.223, Ea=(2894,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2OHCFCF3 <=> CHOHCHFCF3""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH2OHCFCF3 <=> CHOHCHFCF3 +""", +) + +entry( + index = 439, + label = "C3H3F4O-5 <=> C3H3F4O-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.249e+09,'s^-1'), n=0.385, Ea=(5306,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2COHFCF3 <=> CH3COFCF3""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CH2COHFCF3 <=> CH3COFCF3 +""", +) + From 72436d5acdc1fa31d2e44c4acc3cceb58958ffc9 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:07:43 -0400 Subject: [PATCH 25/45] added halogen nodes to Singlet_Carbene_Intra_Disproportionation reaction family --- .../groups.py | 116 +++++++++++++----- 1 file changed, 82 insertions(+), 34 deletions(-) diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py index 626d8c3f79..dc8ec9552c 100644 --- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py @@ -28,7 +28,7 @@ """ 1 *1 C u0 p1 c0 {2,[S,D]} 2 *2 C u0 {1,[S,D]} {3,S} -3 *3 H u0 {2,S} +3 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -49,13 +49,57 @@ group = """ 1 *2 C u0 {2,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 3, + label = "CVal7", + group = +""" +1 *2 C u0 {2,S} +2 *3 Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "CF", + group = +""" +1 *2 C u0 {2,S} +2 *3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "CCl", + group = +""" +1 *2 C u0 {2,S} +2 *3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "CBr", + group = +""" +1 *2 C u0 {2,S} +2 *3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 7, label = "fulvene_backbone", group = """ @@ -65,13 +109,13 @@ 4 C u0 {3,D} {6,S} 5 C u0 {2,D} 6 *1 C u0 p1 c0 {1,S} {4,S} -7 *3 H u0 {1,S} +7 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 4, + index = 8, label = "benzene_backbone", group = """ @@ -81,37 +125,37 @@ 4 C u0 {3,S} {5,D} 5 C u0 {4,D} {6,S} 6 *1 C u0 p1 c0 {1,S} {5,S} -7 *3 H u0 {1,S} +7 *3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 5, + index = 9, label = "CsJ2-C", group = """ 1 *1 C u0 p1 c0 {2,S} 2 *2 C u0 {1,S} {3,S} -3 *3 H u0 {2,S} +3 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) entry( - index = 6, + index = 10, label = "CdJ2=C", group = """ 1 *1 C u0 p1 c0 {2,D} 2 *2 C u0 {1,D} {3,S} -3 *3 H u0 {2,S} +3 *3 [H,Val7] u0 {2,S} """, kinetics = None, ) entry( - index = 7, + index = 11, label = "CdJ2", group = """ @@ -121,18 +165,18 @@ ) entry( - index = 8, + index = 12, label = "CsJ2H", group = """ 1 *1 C2s u0 p1 c0 {2,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 9, + index = 13, label = "CsJ2C", group = """ @@ -143,7 +187,7 @@ ) entry( - index = 10, + index = 14, label = "CsJ2(CsC)", group = """ @@ -155,7 +199,7 @@ ) entry( - index = 11, + index = 15, label = "CsJ2(C=C)", group = """ @@ -167,63 +211,63 @@ ) entry( - index = 12, + index = 16, label = "CdH2", group = """ 1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 13, + index = 17, label = "CdHC", group = """ 1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 C u0 {1,S} """, kinetics = None, ) entry( - index = 14, + index = 18, label = "CH3", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 15, + index = 19, label = "CH2(C)", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} 4 C u0 {1,S} """, kinetics = None, ) entry( - index = 16, + index = 20, label = "CH2(C=C)", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} 4 Cd u0 {1,S} {5,D} 5 C u0 {4,D} """, @@ -231,12 +275,12 @@ ) entry( - index = 17, + index = 21, label = "CH(C)C", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} """, @@ -244,12 +288,12 @@ ) entry( - index = 18, + index = 22, label = "CH=C", group = """ 1 *2 Cd u0 {2,S} {3,D} -2 *3 H u0 {1,S} +2 *3 [H,Val7] u0 {1,S} 3 C u0 {1,D} """, kinetics = None, @@ -269,6 +313,10 @@ L3: CsJ2(CsC) L3: CsJ2(C=C) L1: CH + L2: CVal7 + L3: CF + L3: CCl + L3: CBr L2: CdH2 L2: CdHC L2: CH3 From db887e539a61f6ebada18ac9a963ca0c1ad8313a Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:08:03 -0400 Subject: [PATCH 26/45] added a training reaction for Singlet_Carbene_Intra_Disproportionation --- .../training/dictionary.txt | 28 +++++++++++++++---- .../training/reactions.py | 14 ++++++++++ 2 files changed, 36 insertions(+), 6 deletions(-) diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt index a0120f0311..a9a7cf32b8 100644 --- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt @@ -13,12 +13,12 @@ C6H6 12 H u0 p0 c0 {5,S} C6H6-4 -1 *2 C u0 p0 c0 {2,S} {6,D} {8,S} -2 C u0 p0 c0 {1,S} {3,D} {9,S} -3 C u0 p0 c0 {2,D} {4,S} {11,S} -4 C u0 p0 c0 {3,S} {5,D} {10,S} -5 C u0 p0 c0 {4,D} {6,S} {12,S} -6 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +1 *2 C u0 p0 c0 {2,B} {6,B} {8,S} +2 C u0 p0 c0 {1,B} {3,B} {9,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 *1 C u0 p0 c0 {1,B} {5,B} {7,S} 7 *3 H u0 p0 c0 {6,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} @@ -110,3 +110,19 @@ C6H6-8 11 *3 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} +C2F4 +1 *3 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *1 C u0 p1 c0 {4,S} {5,S} + +C2F4-2 +1 *3 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 *2 C u0 p0 c0 {2,S} {3,S} {6,D} +6 *1 C u0 p0 c0 {1,S} {4,S} {5,D} + diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py index 2b8dff0ff5..d407154849 100644 --- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py @@ -59,3 +59,17 @@ """, ) +entry( + index = 4, + label = "C2F4 <=> C2F4-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.731e+10,'s^-1'), n=0.827, Ea=(35644,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3CF <=> CF2:CF2""", + longDesc = +""" +Training reaction from kinetics library: YF +Original entry: CF3CF <=> CF2:CF2 +""", +) + From 0d042eb4cd02843215fe422051743b5ad36e9e68 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:08:47 -0400 Subject: [PATCH 27/45] added halogen nodes to CO_Disproportionation reaction family --- .../families/CO_Disproportionation/groups.py | 4447 ++++++++++++++--- .../families/CO_Disproportionation/rules.py | 2 +- 2 files changed, 3802 insertions(+), 647 deletions(-) diff --git a/input/kinetics/families/CO_Disproportionation/groups.py b/input/kinetics/families/CO_Disproportionation/groups.py index a17136c5a9..bff2d9d2d4 100644 --- a/input/kinetics/families/CO_Disproportionation/groups.py +++ b/input/kinetics/families/CO_Disproportionation/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "CO_Disproportionation/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ This family describes reactions of the sort: Y_rad + [CH]=O <=> Y_H + [C-]#[O+] @@ -14,11 +14,11 @@ R_rad(*1) + H(*4)C_rad(*3)=O(*2) <=> R(*1)H(*4) + [C-](*3)#[O+](*2) """ -template(reactants=["Y_rad_birad_trirad_quadrad", "HCO_HCS"], products=["Y_H", "CO_CS"], ownReverse=False) +template(reactants=["Y_rad_birad_trirad_quadrad", "HCO_HCS_YCO_YCS"], products=["Y_H", "CO_CS"], ownReverse=False) reverse = "CO_Addition" - reversible = True + recipe(actions=[ ['FORM_BOND', '*1', 1, '*4'], ['BREAK_BOND', '*3', 1, '*4'], @@ -38,12 +38,12 @@ entry( index = 1, - label = "HCO_HCS", - group = + label = "HCO_HCS_YCO_YCS", + group = """ -1 *3 C u1 p0 c0 {2,S} {3,D} -2 *4 H u0 p0 c0 {1,S} -3 *2 [O,S2d] u0 p2 c0 {1,D} +1 *3 C u1 p0 c0 {2,S} {3,D} +2 *4 [H,Val7] u0 px c0 {1,S} +3 *2 [O,S2d] u0 p2 c0 {1,D} """, kinetics = None, ) @@ -58,7 +58,7 @@ entry( index = 3, label = "C_quintet", - group = + group = """ 1 *1 C u4 p0 """, @@ -68,7 +68,7 @@ entry( index = 4, label = "C_triplet", - group = + group = """ 1 *1 C u2 p1 """, @@ -78,14 +78,14 @@ entry( index = 5, label = "Y_1centertrirad", - group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", + group = "OR{N_atom_quartet, N_atom_doublet, C/H_or_Val7/quartet, C/H_or_Val7/doublet}", kinetics = None, ) entry( index = 6, label = "N_atom_quartet", - group = + group = """ 1 *1 N u3 p1 """, @@ -95,7 +95,7 @@ entry( index = 7, label = "N_atom_doublet", - group = + group = """ 1 *1 N u1 p2 """, @@ -104,1179 +104,4052 @@ entry( index = 8, - label = "CH_quartet", - group = + label = "C/H_or_Val7/quartet", + group = """ -1 *1 C u3 p0 {2,S} -2 H u0 p0 {1,S} +1 *1 C u3 p0 {2,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 9, - label = "CH_doublet", - group = + label = "CH_quartet", + group = """ -1 *1 C u1 p1 {2,S} -2 H u0 {1,S} +1 *1 C u3 p0 {2,S} +2 H u0 p0 {1,S} """, kinetics = None, ) entry( index = 10, - label = "Y_2centerbirad", - group = "OR{O2b, C2b, S2b}", + label = "CH_quartet-F", + group = +""" +1 *1 C u3 p0 {2,S} +2 F1s u0 p3 {1,S} +""", kinetics = None, ) entry( index = 11, - label = "O2b", - group = + label = "CH_quartet-Cl", + group = """ -1 *1 O u1 {2,S} -2 O u1 {1,S} +1 *1 C u3 p0 {2,S} +2 Cl1s u0 p3 {1,S} """, kinetics = None, ) entry( index = 12, - label = "C2b", - group = + label = "CH_quartet-Br", + group = """ -1 *1 C u1 {2,T} -2 C u1 {1,T} +1 *1 C u3 p0 {2,S} +2 Br1s u0 p3 {1,S} """, kinetics = None, ) entry( index = 13, - label = "S2b", - group = + label = "C/H_or_Val7/doublet", + group = """ -1 *1 S u1 {2,S} -2 S u1 {1,S} +1 *1 C u1 p1 {2,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 14, - label = "Y_1centerbirad", - group = + label = "CH_doublet", + group = """ -1 *1 R!H u2 +1 *1 C u1 p1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( index = 15, - label = "CO_birad_triplet", - group = + label = "CH_doublet-F", + group = """ -1 *1 C u2 {2,D} -2 O2d u0 {1,D} +1 *1 C u1 p1 {2,S} +2 F1s u0 {1,S} """, kinetics = None, ) entry( index = 16, - label = "O_atom_triplet", - group = + label = "CH_doublet-Cl", + group = """ -1 *1 O u2 +1 *1 C u1 p1 {2,S} +2 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 17, - label = "CS_birad_triplet", - group = + label = "CH_doublet-Br", + group = """ -1 *1 C u2 {2,D} -2 S2d u0 {1,D} +1 *1 C u1 p1 {2,S} +2 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 18, - label = "S_atom_triplet", - group = -""" -1 *1 S2s u2 p2 -""", + label = "Y_2centerbirad", + group = "OR{O2b, C2b, S2b}", kinetics = None, ) entry( index = 19, - label = "CH2_triplet", - group = + label = "O2b", + group = """ -1 *1 C u2 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 O u1 {2,S} +2 O u1 {1,S} """, kinetics = None, ) entry( index = 20, - label = "NH_triplet", - group = + label = "C2b", + group = """ -1 *1 N3s u2 {2,S} -2 H u0 {1,S} +1 *1 C u1 {2,T} +2 C u1 {1,T} """, kinetics = None, ) entry( index = 21, - label = "Y_rad", - group = + label = "S2b", + group = """ -1 *1 R u1 +1 *1 S u1 {2,S} +2 S u1 {1,S} """, kinetics = None, ) entry( index = 22, - label = "H_rad", - group = + label = "Y_1centerbirad", + group = """ -1 *1 H u1 +1 *1 R!H!Val7 u2 """, kinetics = None, ) entry( index = 23, - label = "Ct_rad", - group = + label = "CO_birad_triplet", + group = """ -1 *1 Ct u1 {2,T} -2 R!H u0 {1,T} +1 *1 C u2 {2,D} +2 O2d u0 {1,D} """, kinetics = None, ) entry( index = 24, - label = "Ct_rad/Ct", - group = + label = "O_atom_triplet", + group = """ -1 *1 Ct u1 {2,T} -2 Ct u0 {1,T} +1 *1 O u2 """, kinetics = None, ) entry( index = 25, - label = "Ct_rad/Nt", - group = + label = "CS_birad_triplet", + group = """ -1 *1 Ct u1 {2,T} -2 [N3t,N5tc] u0 {1,T} +1 *1 C u2 {2,D} +2 S2d u0 {1,D} """, kinetics = None, ) entry( index = 26, - label = "O_rad", - group = + label = "S_atom_triplet", + group = """ -1 *1 O u1 {2,S} -2 R u0 {1,S} +1 *1 S2s u2 p2 """, kinetics = None, ) entry( index = 27, - label = "O_pri_rad", - group = + label = "C/H_or_Val7/2_triplet", + group = """ -1 *1 O u1 {2,S} -2 H u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 28, - label = "O_sec_rad", - group = + label = "CH2_triplet", + group = """ -1 *1 O u1 {2,S} -2 R!H u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 29, - label = "O_rad/NonDeC", - group = + label = "CH2_triplet-HF", + group = """ -1 *1 O u1 {2,S} -2 Cs u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 H u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( index = 30, - label = "O_rad/NonDeO", - group = + label = "CH2_triplet-HCl", + group = """ -1 *1 O u1 {2,S} -2 O u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 31, - label = "O_rad/NonDeN", - group = + label = "CH2_triplet-HBr", + group = """ -1 *1 O u1 {2,S} -2 N3s u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 32, - label = "O_rad/OneDe", - group = + label = "CH2_triplet-FF", + group = """ -1 *1 O u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( index = 33, - label = "S_rad", - group = + label = "CH2_triplet-FCl", + group = """ -1 *1 S u1 {2,S} -2 R u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 34, - label = "S_pri_rad", - group = + label = "CH2_triplet-FBr", + group = """ -1 *1 S u1 {2,S} -2 H u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 35, - label = "S_sec_rad", - group = + label = "CH2_triplet-ClCl", + group = """ -1 *1 S u1 {2,S} -2 R!H u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 36, - label = "S_rad/NonDeC", - group = + label = "CH2_triplet-ClBr", + group = """ -1 *1 S u1 {2,S} -2 Cs u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 37, - label = "S_rad/NonDeS", - group = + label = "CH2_triplet-BrBr", + group = """ -1 *1 S u1 {2,S} -2 S u0 {1,S} +1 *1 C u2 {2,S} {3,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 38, - label = "S_rad/OneDe", - group = + label = "N/H_or_Val7/triplet", + group = """ -1 *1 S u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 N3s u2 {2,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 39, - label = "Cd_rad", - group = + label = "NH_triplet", + group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} +1 *1 N3s u2 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( index = 40, - label = "Cd_pri_rad", - group = + label = "NH_triplet-F", + group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 H u0 {1,S} +1 *1 N3s u2 {2,S} +2 F1s u0 {1,S} """, kinetics = None, ) entry( index = 41, - label = "Cd_sec_rad", - group = + label = "NH_triplet-Cl", + group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R!H u0 {1,S} +1 *1 N3s u2 {2,S} +2 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 42, - label = "Cd_rad/NonDeC", - group = + label = "NH_triplet-Br", + group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cs u0 {1,S} +1 *1 N3s u2 {2,S} +2 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 43, - label = "Cd_rad/NonDeN", - group = + label = "Y_rad", + group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 N3s u0 {1,S} +1 *1 R u1 """, kinetics = None, ) entry( index = 44, - label = "Cd_rad/NonDeO", - group = + label = "H_rad", + group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 O u0 {1,S} +1 *1 H u1 """, kinetics = None, ) entry( index = 45, - label = "Cd_rad/NonDeS", - group = + label = "Ct_rad", + group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 S u0 {1,S} +1 *1 Ct u1 {2,T} +2 R!H!Val7 u0 {1,T} """, kinetics = None, ) entry( index = 46, - label = "Cd_rad/OneDe", - group = + label = "Ct_rad/Ct", + group = """ -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Ct u1 {2,T} +2 Ct u0 {1,T} """, kinetics = None, ) entry( index = 47, - label = "Cb_rad", - group = + label = "Ct_rad/Nt", + group = """ -1 *1 Cb u1 {2,B} {3,B} -2 [Cb,Cbf] u0 {1,B} -3 [Cb,Cbf] u0 {1,B} +1 *1 Ct u1 {2,T} +2 [N3t,N5tc] u0 {1,T} """, kinetics = None, ) entry( index = 48, - label = "CO_rad", - group = + label = "O_rad", + group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R u0 {1,S} +1 *1 O u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( index = 49, - label = "CO_pri_rad", - group = + label = "O_pri_rad-H_or_Val7-1", + group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 H u0 {1,S} +1 *1 O u1 {2,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 50, - label = "CO_sec_rad", - group = + label = "O_pri_rad", + group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R!H u0 {1,S} +1 *1 O u1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( index = 51, - label = "CO_rad/NonDe", - group = + label = "O_pri_rad-F", + group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cs,O,S] u0 {1,S} +1 *1 O u1 {2,S} +2 F1s u0 {1,S} """, kinetics = None, ) entry( index = 52, - label = "CO_rad/OneDe", - group = + label = "O_pri_rad-Cl", + group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 O u1 {2,S} +2 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 53, - label = "CS_rad", - group = + label = "O_pri_rad-Br", + group = """ -1 *1 C u1 {2,D} {3,S} -2 S2d u0 {1,D} -3 R u0 {1,S} +1 *1 O u1 {2,S} +2 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 54, - label = "CS_pri_rad", - group = + label = "O_sec_rad", + group = """ -1 *1 C u1 {2,D} {3,S} -2 S2d u0 {1,D} -3 H u0 {1,S} +1 *1 O u1 {2,S} +2 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 55, - label = "CS_sec_rad", - group = + label = "O_rad/NonDeC", + group = """ -1 *1 C u1 {2,D} {3,S} -2 S2d u0 {1,D} -3 R!H u0 {1,S} +1 *1 O u1 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( index = 56, - label = "CS_rad/NonDe", - group = + label = "O_rad/NonDeO", + group = """ -1 *1 C u1 {2,D} {3,S} -2 S2d u0 {1,D} -3 [Cs,O,S] u0 {1,S} +1 *1 O u1 {2,S} +2 O u0 {1,S} """, kinetics = None, ) entry( index = 57, - label = "CS_rad/OneDe", - group = + label = "O_rad/NonDeN", + group = """ -1 *1 C u1 {2,D} {3,S} -2 S2d u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 O u1 {2,S} +2 N3s u0 {1,S} """, kinetics = None, ) entry( index = 58, - label = "Cs_rad", - group = + label = "O_rad/OneDe", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *1 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 59, - label = "C_methyl", - group = + label = "S_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 S u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( index = 60, - label = "C_pri_rad", - group = + label = "S_pri_rad-H_or_Val7-1", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 R!H u0 {1,S} +1 *1 S u1 {2,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 61, - label = "C_rad/H2/Cs", - group = + label = "S_pri_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} +1 *1 S u1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( index = 62, - label = "C_rad/H2/Cd", - group = + label = "S_pri_rad-F", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cd u0 {1,S} +1 *1 S u1 {2,S} +2 F1s u0 {1,S} """, kinetics = None, ) entry( index = 63, - label = "C_rad/H2/Ct", - group = + label = "S_pri_rad-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Ct u0 {1,S} +1 *1 S u1 {2,S} +2 Cl1s u0 {1,S} """, kinetics = None, ) entry( index = 64, - label = "C_rad/H2/Cb", - group = + label = "S_pri_rad-Br", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cb u0 {1,S} +1 *1 S u1 {2,S} +2 Br1s u0 {1,S} """, kinetics = None, ) entry( index = 65, - label = "C_rad/H2/CO", - group = + label = "S_sec_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 CO u0 {1,S} +1 *1 S u1 {2,S} +2 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( index = 66, - label = "C_rad/H2/O", - group = + label = "S_rad/NonDeC", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} +1 *1 S u1 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( index = 67, - label = "C_rad/H2/CS", - group = + label = "S_rad/NonDeS", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 CS u0 {1,S} +1 *1 S u1 {2,S} +2 S u0 {1,S} """, kinetics = None, ) entry( index = 68, - label = "C_rad/H2/S", - group = + label = "S_rad/OneDe", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 S u0 {1,S} +1 *1 S u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 69, - label = "C_rad/H2/N", - group = + label = "Cd_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 N u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 R u0 {1,S} """, kinetics = None, ) entry( index = 70, - label = "C_sec_rad", - group = + label = "Cd_pri_rad-H_or_Val7-1", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( index = 71, - label = "C_rad/H/NonDeC", - group = + label = "Cd_pri_rad", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 72, - label = "C_rad/H/NonDeO", - group = + label = "Cd_pri_rad-F", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 F1s u0 {1,S} """, kinetics = None, ) entry( index = 73, - label = "C_rad/H/CsO", - group = + label = "Cd_pri_rad-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 74, + label = "Cd_pri_rad-Br", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 75, + label = "Cd_sec_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 76, + label = "Cd_rad/NonDeC", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} 3 Cs u0 {1,S} -4 O u0 {1,S} """, kinetics = None, ) entry( - index = 74, - label = "C_rad/H/O2", - group = + index = 77, + label = "Cd_rad/NonDeN", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 78, + label = "Cd_rad/NonDeO", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 79, + label = "Cd_rad/NonDeS", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 80, + label = "Cd_rad/OneDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 81, + label = "Cb_rad", + group = +""" +1 *1 Cb u1 {2,B} {3,B} +2 [Cb,Cbf] u0 {1,B} +3 [Cb,Cbf] u0 {1,B} +""", + kinetics = None, +) + +entry( + index = 82, + label = "CO_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 83, + label = "CO_pri_rad-H_or_Val7-1", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 84, + label = "CO_pri_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 85, + label = "CO_pri_rad-F", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 86, + label = "CO_pri_rad-Cl", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 87, + label = "CO_pri_rad-Br", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 88, + label = "CO_sec_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 89, + label = "CO_rad/NonDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 90, + label = "CO_rad/OneDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 91, + label = "CS_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S2d u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 92, + label = "CS_pri_rad-H_or_Val7-1", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S2d u0 {1,D} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 93, + label = "CS_pri_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S2d u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 94, + label = "CS_pri_rad-F", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S2d u0 {1,D} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 95, + label = "CS_pri_rad-Cl", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S2d u0 {1,D} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 96, + label = "CS_pri_rad-Br", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S2d u0 {1,D} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 97, + label = "CS_sec_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S2d u0 {1,D} +3 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 98, + label = "CS_rad/NonDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S2d u0 {1,D} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 99, + label = "CS_rad/OneDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 S2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 100, + label = "Cs_rad", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 R u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 101, + label = "C_methyl-H_or_Val7-3", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 102, + label = "C_methyl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 103, + label = "C_methyl-HHF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 104, + label = "C_methyl-HHCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 105, + label = "C_methyl-HHBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 106, + label = "C_methyl-HFF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 107, + label = "C_methyl-HFCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 108, + label = "C_methyl-HFBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 109, + label = "C_methyl-HClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 110, + label = "C_methyl-HClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 111, + label = "C_methyl-HBrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 112, + label = "C_methyl-FFF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 113, + label = "C_methyl-FFCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 114, + label = "C_methyl-FFBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 115, + label = "C_methyl-FClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 116, + label = "C_methyl-FClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 117, + label = "C_methyl-FBrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 118, + label = "C_methyl-ClClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 119, + label = "C_methyl-ClClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 120, + label = "C_methyl-ClBrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 121, + label = "C_methyl-BrBrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 122, + label = "C_pri_rad-H_or_Val7-2", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 123, + label = "C_pri_rad", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 124, + label = "C_rad/H2/Cs", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 125, + label = "C_rad/H2/Cd", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 126, + label = "C_rad/H2/Ct", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 127, + label = "C_rad/H2/Cb", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 128, + label = "C_rad/H2/CO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 129, + label = "C_rad/H2/O", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 130, + label = "C_rad/H2/CS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 131, + label = "C_rad/H2/S", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 132, + label = "C_rad/H2/N", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 133, + label = "C_pri_rad-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 134, + label = "C_rad/H2/Cs-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 135, + label = "C_rad/H2/Cd-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 136, + label = "C_rad/H2/Ct-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 137, + label = "C_rad/H2/Cb-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 138, + label = "C_rad/H2/CO-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 139, + label = "C_rad/H2/O-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 140, + label = "C_rad/H2/CS-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 141, + label = "C_rad/H2/S-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 142, + label = "C_rad/H2/N-HF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 143, + label = "C_pri_rad-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 144, + label = "C_rad/H2/Cs-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 145, + label = "C_rad/H2/Cd-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 146, + label = "C_rad/H2/Ct-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 147, + label = "C_rad/H2/Cb-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 148, + label = "C_rad/H2/CO-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 149, + label = "C_rad/H2/O-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 150, + label = "C_rad/H2/CS-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 151, + label = "C_rad/H2/S-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 152, + label = "C_rad/H2/N-HCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 153, + label = "C_pri_rad-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 154, + label = "C_rad/H2/Cs-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 155, + label = "C_rad/H2/Cd-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 156, + label = "C_rad/H2/Ct-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 157, + label = "C_rad/H2/Cb-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 158, + label = "C_rad/H2/CO-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 159, + label = "C_rad/H2/O-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 160, + label = "C_rad/H2/CS-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 161, + label = "C_rad/H2/S-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 162, + label = "C_rad/H2/N-HBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 163, + label = "C_pri_rad-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 164, + label = "C_rad/H2/Cs-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 165, + label = "C_rad/H2/Cd-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 166, + label = "C_rad/H2/Ct-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 167, + label = "C_rad/H2/Cb-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 168, + label = "C_rad/H2/CO-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 169, + label = "C_rad/H2/O-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 170, + label = "C_rad/H2/CS-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 171, + label = "C_rad/H2/S-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 172, + label = "C_rad/H2/N-FF", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 173, + label = "C_pri_rad-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 174, + label = "C_rad/H2/Cs-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 175, + label = "C_rad/H2/Cd-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 176, + label = "C_rad/H2/Ct-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 177, + label = "C_rad/H2/Cb-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 178, + label = "C_rad/H2/CO-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 179, + label = "C_rad/H2/O-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 180, + label = "C_rad/H2/CS-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 181, + label = "C_rad/H2/S-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 182, + label = "C_rad/H2/N-FCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 183, + label = "C_pri_rad-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 184, + label = "C_rad/H2/Cs-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 185, + label = "C_rad/H2/Cd-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 186, + label = "C_rad/H2/Ct-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 187, + label = "C_rad/H2/Cb-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 188, + label = "C_rad/H2/CO-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 189, + label = "C_rad/H2/O-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 190, + label = "C_rad/H2/CS-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 191, + label = "C_rad/H2/S-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 192, + label = "C_rad/H2/N-FBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 193, + label = "C_pri_rad-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 194, + label = "C_rad/H2/Cs-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 195, + label = "C_rad/H2/Cd-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 196, + label = "C_rad/H2/Ct-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 197, + label = "C_rad/H2/Cb-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 198, + label = "C_rad/H2/CO-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 199, + label = "C_rad/H2/O-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 200, + label = "C_rad/H2/CS-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 201, + label = "C_rad/H2/S-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 202, + label = "C_rad/H2/N-ClCl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 203, + label = "C_pri_rad-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 204, + label = "C_rad/H2/Cs-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 205, + label = "C_rad/H2/Cd-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 206, + label = "C_rad/H2/Ct-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 207, + label = "C_rad/H2/Cb-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 208, + label = "C_rad/H2/CO-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 209, + label = "C_rad/H2/O-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 210, + label = "C_rad/H2/CS-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 211, + label = "C_rad/H2/S-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 212, + label = "C_rad/H2/N-ClBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 213, + label = "C_pri_rad-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 214, + label = "C_rad/H2/Cs-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 215, + label = "C_rad/H2/Cd-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 216, + label = "C_rad/H2/Ct-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 217, + label = "C_rad/H2/Cb-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 218, + label = "C_rad/H2/CO-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 219, + label = "C_rad/H2/O-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 220, + label = "C_rad/H2/CS-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 221, + label = "C_rad/H2/S-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 222, + label = "C_rad/H2/N-BrBr", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 223, + label = "C_sec_rad-H_or_Val7-1", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [H,Val7] u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 224, + label = "C_sec_rad", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 225, + label = "C_rad/H/NonDeC", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 226, + label = "C_rad/H/NonDeO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 227, + label = "C_rad/H/CsO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 228, + label = "C_rad/H/O2", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 229, + label = "C_rad/H/NonDeN", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 N u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 230, + label = "C_rad/H/NonDeS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 [Cs,S,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 231, + label = "C_rad/H/CsS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 232, + label = "C_rad/H/S2", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 233, + label = "C_rad/H/SO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 234, + label = "C_rad/H/OneDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 235, + label = "C_rad/H/OneDeC", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 236, + label = "C_rad/H/OneDeO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 237, + label = "C_rad/H/OneDeN", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 238, + label = "C_rad/H/TwoDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 239, + label = "C_sec_rad-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 240, + label = "C_rad/H/NonDeC-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 241, + label = "C_rad/H/NonDeO-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 O u0 {1,S} +4 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 242, + label = "C_rad/H/CsO-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 243, + label = "C_rad/H/O2-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 244, + label = "C_rad/H/NonDeN-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 N u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 245, + label = "C_rad/H/NonDeS-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 S u0 {1,S} +4 [Cs,S,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 246, + label = "C_rad/H/CsS-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 247, + label = "C_rad/H/S2-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 248, + label = "C_rad/H/SO-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 S u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 249, + label = "C_rad/H/OneDe-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 250, + label = "C_rad/H/OneDeC-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 251, + label = "C_rad/H/OneDeO-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 252, + label = "C_rad/H/OneDeN-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 253, + label = "C_rad/H/TwoDe-F", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 F1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 254, + label = "C_sec_rad-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 255, + label = "C_rad/H/NonDeC-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 256, + label = "C_rad/H/NonDeO-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 O u0 {1,S} +4 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 257, + label = "C_rad/H/CsO-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 258, + label = "C_rad/H/O2-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 259, + label = "C_rad/H/NonDeN-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 N u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 260, + label = "C_rad/H/NonDeS-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 S u0 {1,S} +4 [Cs,S,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 261, + label = "C_rad/H/CsS-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 262, + label = "C_rad/H/S2-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 263, + label = "C_rad/H/SO-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 S u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 264, + label = "C_rad/H/OneDe-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 265, + label = "C_rad/H/OneDeC-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 266, + label = "C_rad/H/OneDeO-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 267, + label = "C_rad/H/OneDeN-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 268, + label = "C_rad/H/TwoDe-Cl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cl1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 269, + label = "C_sec_rad-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 270, + label = "C_rad/H/NonDeC-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 271, + label = "C_rad/H/NonDeO-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 O u0 {1,S} +4 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 272, + label = "C_rad/H/CsO-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 273, + label = "C_rad/H/O2-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 274, + label = "C_rad/H/NonDeN-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 N u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 275, + label = "C_rad/H/NonDeS-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 S u0 {1,S} +4 [Cs,S,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 276, + label = "C_rad/H/CsS-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 277, + label = "C_rad/H/S2-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 278, + label = "C_rad/H/SO-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 S u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 279, + label = "C_rad/H/OneDe-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 280, + label = "C_rad/H/OneDeC-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 281, + label = "C_rad/H/OneDeO-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 282, + label = "C_rad/H/OneDeN-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 283, + label = "C_rad/H/TwoDe-Br", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Br1s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 284, + label = "C_ter_rad", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 R!H!Val7 u0 {1,S} +3 R!H!Val7 u0 {1,S} +4 R!H!Val7 u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 285, + label = "C_rad/NonDeC", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cs,O,S] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 286, + label = "C_rad/Cs3", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 287, + label = "C_rad/NDMustO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 O u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 288, + label = "C_rad/OneDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 289, + label = "C_rad/Cs2", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 290, + label = "C_rad/ODMustO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 291, + label = "C_rad/TwoDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 292, + label = "C_rad/Cs", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 293, + label = "C_rad/TDMustO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 294, + label = "C_rad/ThreeDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 295, + label = "N3_rad", + group = +""" +1 *1 [N3s,N3d] u1 +""", + kinetics = None, +) + +entry( + index = 296, + label = "N3s_rad", + group = +""" +1 *1 N3s u1 +""", + kinetics = None, +) + +entry( + index = 297, + label = "N/H_or_Val7/2_rad", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 298, + label = "NH2_rad", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 299, + label = "NH2_rad-HF", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 F1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 300, + label = "NH2_rad-HCl", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cl1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 301, + label = "NH2_rad-HBr", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 Br1s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 302, + label = "NH2_rad-FF", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 O u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 F1s u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 75, - label = "C_rad/H/NonDeN", - group = + index = 303, + label = "NH2_rad-FCl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 N u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 F1s u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 76, - label = "C_rad/H/NonDeS", - group = + index = 304, + label = "NH2_rad-FBr", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 [Cs,S,O] u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 F1s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 77, - label = "C_rad/H/CsS", - group = + index = 305, + label = "NH2_rad-ClCl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 Cs u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 78, - label = "C_rad/H/S2", - group = + index = 306, + label = "NH2_rad-ClBr", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 S u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 Cl1s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 79, - label = "C_rad/H/SO", - group = + index = 307, + label = "NH2_rad-BrBr", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 O u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 Br1s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 80, - label = "C_rad/H/OneDe", - group = + index = 308, + label = "N3s_rad_pri-H_or_Val7-1", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S,N] u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 R!H!Val7 u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) entry( - index = 81, - label = "C_rad/H/OneDeC", - group = + index = 309, + label = "N3s_rad_pri", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 R!H!Val7 u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 82, - label = "C_rad/H/OneDeO", - group = + index = 310, + label = "N3s_rad/H/NonDe", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 [Cs,N3s,O2s] u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 83, - label = "C_rad/H/OneDeN", - group = + index = 311, + label = "N3s_rad/H/NonDeC", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 N u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 84, - label = "C_rad/H/TwoDe", - group = + index = 312, + label = "N3s_rad/H/NonDeO", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 O2s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 85, - label = "C_ter_rad", - group = + index = 313, + label = "N3s_rad/H/NonDeN", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 N3s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 86, - label = "C_rad/NonDeC", - group = + index = 314, + label = "N3s_rad/H/OneDe", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cs,O,S] u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 87, - label = "C_rad/Cs3", - group = + index = 315, + label = "N3s_rad_pri-F", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 R!H!Val7 u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 88, - label = "C_rad/NDMustO", - group = + index = 316, + label = "N3s_rad/H/NonDe-F", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 O u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 [Cs,N3s,O2s] u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 89, - label = "C_rad/OneDe", - group = + index = 317, + label = "N3s_rad/H/NonDeC-F", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 90, - label = "C_rad/Cs2", - group = + index = 318, + label = "N3s_rad/H/NonDeO-F", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 O2s u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 91, - label = "C_rad/ODMustO", - group = + index = 319, + label = "N3s_rad/H/NonDeN-F", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 N3s u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 92, - label = "C_rad/TwoDe", - group = + index = 320, + label = "N3s_rad/H/OneDe-F", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} +3 F1s u0 {1,S} """, kinetics = None, ) entry( - index = 93, - label = "C_rad/Cs", - group = + index = 321, + label = "N3s_rad_pri-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 R!H!Val7 u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 94, - label = "C_rad/TDMustO", - group = + index = 322, + label = "N3s_rad/H/NonDe-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 [Cs,N3s,O2s] u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 95, - label = "C_rad/ThreeDe", - group = + index = 323, + label = "N3s_rad/H/NonDeC-Cl", + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 96, - label = "N3_rad", - group = + index = 324, + label = "N3s_rad/H/NonDeO-Cl", + group = """ -1 *1 [N3s,N3d] u1 +1 *1 N3s u1 {2,S} {3,S} +2 O2s u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 97, - label = "N3s_rad", - group = + index = 325, + label = "N3s_rad/H/NonDeN-Cl", + group = """ -1 *1 N3s u1 +1 *1 N3s u1 {2,S} {3,S} +2 N3s u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 98, - label = "NH2_rad", - group = + index = 326, + label = "N3s_rad/H/OneDe-Cl", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} +3 Cl1s u0 {1,S} """, kinetics = None, ) entry( - index = 99, - label = "N3s_rad_pri", - group = + index = 327, + label = "N3s_rad_pri-Br", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 R!H u0 {1,S} -3 H u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 R!H!Val7 u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 100, - label = "N3s_rad/H/NonDe", - group = + index = 328, + label = "N3s_rad/H/NonDe-Br", + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 [Cs,N3s,O2s] u0 {1,S} -3 H u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 101, - label = "N3s_rad/H/NonDeC", - group = + index = 329, + label = "N3s_rad/H/NonDeC-Br", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 102, - label = "N3s_rad/H/NonDeO", - group = + index = 330, + label = "N3s_rad/H/NonDeO-Br", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} -3 H u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 O2s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 103, - label = "N3s_rad/H/NonDeN", - group = + index = 331, + label = "N3s_rad/H/NonDeN-Br", + group = """ -1 *1 N3s u1 {2,S} {3,S} -2 N3s u0 {1,S} -3 H u0 {1,S} +1 *1 N3s u1 {2,S} {3,S} +2 N3s u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 104, - label = "N3s_rad/H/OneDe", - group = + index = 332, + label = "N3s_rad/H/OneDe-Br", + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} -3 H u0 {1,S} +3 Br1s u0 {1,S} """, kinetics = None, ) entry( - index = 105, + index = 333, label = "N3s_rad_sec", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} +2 R!H!Val7 u0 {1,S} +3 R!H!Val7 u0 {1,S} """, kinetics = None, ) entry( - index = 106, + index = 334, label = "N3s_rad/NonDe2", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 [Cs,N3s,O2s] u0 {1,S} @@ -1286,9 +4159,9 @@ ) entry( - index = 107, + index = 335, label = "N3s_rad/OneDe", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} @@ -1298,9 +4171,9 @@ ) entry( - index = 108, + index = 336, label = "N3s_rad/TwoDe", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} @@ -1310,9 +4183,9 @@ ) entry( - index = 109, + index = 337, label = "N3d_rad", - group = + group = """ 1 *1 N3d u1 """, @@ -1320,9 +4193,9 @@ ) entry( - index = 110, + index = 338, label = "N3d_rad/C", - group = + group = """ 1 *1 N3d u1 {2,D} 2 C u0 {1,D} @@ -1331,9 +4204,9 @@ ) entry( - index = 111, + index = 339, label = "N3d_rad/O", - group = + group = """ 1 *1 N3d u1 {2,D} 2 O2d u0 {1,D} @@ -1342,9 +4215,9 @@ ) entry( - index = 112, + index = 340, label = "N3d_rad/N", - group = + group = """ 1 *1 N3d u1 {2,D} 2 N u0 {1,D} @@ -1353,9 +4226,9 @@ ) entry( - index = 113, + index = 341, label = "N3d_rad/S", - group = + group = """ 1 *1 N3d u1 {2,D} 2 S2d u0 {1,D} @@ -1364,9 +4237,9 @@ ) entry( - index = 114, + index = 342, label = "N5_rad", - group = + group = """ 1 *1 [N5sc,N5dc,N5tc,N5b] u1 """, @@ -1374,9 +4247,9 @@ ) entry( - index = 115, + index = 343, label = "N5s_rad", - group = + group = """ 1 *1 N5sc u1 p0 """, @@ -1384,32 +4257,44 @@ ) entry( - index = 116, + index = 344, label = "N5dc_rad", - group = + group = """ 1 *1 N5dc u1 p0 c+1 {2,D} {3,S} -2 R!H u0 c0 {1,D} +2 R!H!Val7 u0 c0 {1,D} 3 [C2sc,N1sc,O0sc,S0sc,S2sc,S2dc,S4dc,S4tdc,S6sc,S6dc,S6tdc] u0 c-1 {1,S} """, kinetics = None, ) entry( - index = 117, + index = 345, label = "N5t_rad", - group = + group = """ 1 *1 N5tc u1 p0 {2,T} -2 R!H ux {1,T} +2 R!H!Val7 ux {1,T} """, kinetics = None, ) entry( - index = 118, + index = 346, + label = "HCO_YCO", + group = +""" +1 *3 C u1 p0 c0 {2,S} {3,D} +2 *4 [H,Val7] u0 px c0 {1,S} +3 *2 O u0 p2 c0 {1,D} +""", + kinetics = None, +) + +entry( + index = 347, label = "HCO", - group = + group = """ 1 *3 C u1 p0 c0 {2,S} {3,D} 2 *4 H u0 p0 c0 {1,S} @@ -1419,13 +4304,52 @@ ) entry( - index = 119, - label = "HCS", - group = + index = 348, + label = "FCO", + group = """ 1 *3 C u1 p0 c0 {2,S} {3,D} -2 *4 H u0 p0 c0 {1,S} -3 *2 S2d u0 p2 c0 {1,D} +2 *4 F1s u0 p3 c0 {1,S} +3 *2 O u0 p2 c0 {1,D} +""", + kinetics = None, +) + + +entry( + index = 349, + label = "ClCO", + group = +""" +1 *3 C u1 p0 c0 {2,S} {3,D} +2 *4 Cl1s u0 p3 c0 {1,S} +3 *2 O u0 p2 c0 {1,D} +""", + kinetics = None, +) + + +entry( + index = 350, + label = "BrCO", + group = +""" +1 *3 C u1 p0 c0 {2,S} {3,D} +2 *4 Br1s u0 p3 c0 {1,S} +3 *2 O u0 p2 c0 {1,D} +""", + kinetics = None, +) + + +entry( + index = 351, + label = "HCS_YCS", + group = +""" +1 *3 C u1 p0 c0 {2,S} {3,D} +2 *4 [H,Val7] u0 px c0 {1,S} +3 *2 S2d u0 p2 c0 {1,D} """, kinetics = None, ) @@ -1439,8 +4363,16 @@ L2: Y_1centertrirad L3: N_atom_quartet L3: N_atom_doublet - L3: CH_quartet - L3: CH_doublet + L3: C/H_or_Val7/quartet + L4: CH_quartet + L4: CH_quartet-F + L4: CH_quartet-Cl + L4: CH_quartet-Br + L3: C/H_or_Val7/doublet + L4: CH_doublet + L4: CH_doublet-F + L4: CH_doublet-Cl + L4: CH_doublet-Br L2: Y_2centerbirad L3: O2b L3: C2b @@ -1450,28 +4382,54 @@ L3: O_atom_triplet L3: CS_birad_triplet L3: S_atom_triplet - L3: CH2_triplet - L3: NH_triplet + L3: C/H_or_Val7/2_triplet + L4: CH2_triplet + L4: CH2_triplet-HF + L4: CH2_triplet-HCl + L4: CH2_triplet-HBr + L4: CH2_triplet-FF + L4: CH2_triplet-FCl + L4: CH2_triplet-FBr + L4: CH2_triplet-ClCl + L4: CH2_triplet-ClBr + L4: CH2_triplet-BrBr + L3: N/H_or_Val7/triplet + L4: NH_triplet + L4: NH_triplet-F + L4: NH_triplet-Cl + L4: NH_triplet-Br L2: Y_rad L3: H_rad L3: Ct_rad L4: Ct_rad/Ct L4: Ct_rad/Nt L3: O_rad - L4: O_pri_rad + L4: O_pri_rad-H_or_Val7-1 + L5: O_pri_rad + L5: O_pri_rad-F + L5: O_pri_rad-Cl + L5: O_pri_rad-Br L4: O_sec_rad L5: O_rad/NonDeC L5: O_rad/NonDeO L5: O_rad/NonDeN L5: O_rad/OneDe L3: S_rad - L4: S_pri_rad + L4: S_pri_rad-H_or_Val7-1 + L5: S_pri_rad + L5: S_pri_rad-F + L5: S_pri_rad-Cl + L5: S_pri_rad-Br L4: S_sec_rad L5: S_rad/NonDeC L5: S_rad/NonDeS L5: S_rad/OneDe L3: Cd_rad - L4: Cd_pri_rad + L4: Cd_pri_rad-H_or_Val7-1 + L5: Cd_pri_rad + L5: Cd_pri_rad-F + L5: Cd_pri_rad-Cl + L5: Cd_pri_rad-Br L4: Cd_sec_rad L5: Cd_rad/NonDeC L5: Cd_rad/NonDeN @@ -1480,42 +4438,207 @@ L5: Cd_rad/OneDe L3: Cb_rad L3: CO_rad - L4: CO_pri_rad + L4: CO_pri_rad-H_or_Val7-1 + L5: CO_pri_rad + L5: CO_pri_rad-F + L5: CO_pri_rad-Cl + L5: CO_pri_rad-Br L4: CO_sec_rad L5: CO_rad/NonDe L5: CO_rad/OneDe L3: CS_rad - L4: CS_pri_rad + L4: CS_pri_rad-H_or_Val7-1 + L5: CS_pri_rad + L5: CS_pri_rad-F + L5: CS_pri_rad-Cl + L5: CS_pri_rad-Br L4: CS_sec_rad L5: CS_rad/NonDe L5: CS_rad/OneDe L3: Cs_rad - L4: C_methyl - L4: C_pri_rad - L5: C_rad/H2/Cs - L5: C_rad/H2/Cd - L5: C_rad/H2/Ct - L5: C_rad/H2/Cb - L5: C_rad/H2/CO - L5: C_rad/H2/O - L5: C_rad/H2/CS - L5: C_rad/H2/S - L5: C_rad/H2/N - L4: C_sec_rad - L5: C_rad/H/NonDeC - L5: C_rad/H/NonDeO - L6: C_rad/H/CsO - L6: C_rad/H/O2 - L5: C_rad/H/NonDeN - L5: C_rad/H/NonDeS - L6: C_rad/H/CsS - L6: C_rad/H/S2 - L6: C_rad/H/SO - L5: C_rad/H/OneDe - L6: C_rad/H/OneDeC - L6: C_rad/H/OneDeO - L6: C_rad/H/OneDeN - L5: C_rad/H/TwoDe + L4: C_methyl-H_or_Val7-3 + L5: C_methyl + L5: C_methyl-HHF + L5: C_methyl-HHCl + L5: C_methyl-HHBr + L5: C_methyl-HFF + L5: C_methyl-HFCl + L5: C_methyl-HFBr + L5: C_methyl-HClCl + L5: C_methyl-HClBr + L5: C_methyl-HBrBr + L5: C_methyl-FFF + L5: C_methyl-FFCl + L5: C_methyl-FFBr + L5: C_methyl-FClCl + L5: C_methyl-FClBr + L5: C_methyl-FBrBr + L5: C_methyl-ClClCl + L5: C_methyl-ClClBr + L5: C_methyl-ClBrBr + L5: C_methyl-BrBrBr + L4: C_pri_rad-H_or_Val7-2 + L5: C_pri_rad + L6: C_rad/H2/Cs + L6: C_rad/H2/Cd + L6: C_rad/H2/Ct + L6: C_rad/H2/Cb + L6: C_rad/H2/CO + L6: C_rad/H2/O + L6: C_rad/H2/CS + L6: C_rad/H2/S + L6: C_rad/H2/N + L5: C_pri_rad-HF + L6: C_rad/H2/Cs-HF + L6: C_rad/H2/Cd-HF + L6: C_rad/H2/Ct-HF + L6: C_rad/H2/Cb-HF + L6: C_rad/H2/CO-HF + L6: C_rad/H2/O-HF + L6: C_rad/H2/CS-HF + L6: C_rad/H2/S-HF + L6: C_rad/H2/N-HF + L5: C_pri_rad-HCl + L6: C_rad/H2/Cs-HCl + L6: C_rad/H2/Cd-HCl + L6: C_rad/H2/Ct-HCl + L6: C_rad/H2/Cb-HCl + L6: C_rad/H2/CO-HCl + L6: C_rad/H2/O-HCl + L6: C_rad/H2/CS-HCl + L6: C_rad/H2/S-HCl + L6: C_rad/H2/N-HCl + L5: C_pri_rad-HBr + L6: C_rad/H2/Cs-HBr + L6: C_rad/H2/Cd-HBr + L6: C_rad/H2/Ct-HBr + L6: C_rad/H2/Cb-HBr + L6: C_rad/H2/CO-HBr + L6: C_rad/H2/O-HBr + L6: C_rad/H2/CS-HBr + L6: C_rad/H2/S-HBr + L6: C_rad/H2/N-HBr + L5: C_pri_rad-FF + L6: C_rad/H2/Cs-FF + L6: C_rad/H2/Cd-FF + L6: C_rad/H2/Ct-FF + L6: C_rad/H2/Cb-FF + L6: C_rad/H2/CO-FF + L6: C_rad/H2/O-FF + L6: C_rad/H2/CS-FF + L6: C_rad/H2/S-FF + L6: C_rad/H2/N-FF + L5: C_pri_rad-FCl + L6: C_rad/H2/Cs-FCl + L6: C_rad/H2/Cd-FCl + L6: C_rad/H2/Ct-FCl + L6: C_rad/H2/Cb-FCl + L6: C_rad/H2/CO-FCl + L6: C_rad/H2/O-FCl + L6: C_rad/H2/CS-FCl + L6: C_rad/H2/S-FCl + L6: C_rad/H2/N-FCl + L5: C_pri_rad-FBr + L6: C_rad/H2/Cs-FBr + L6: C_rad/H2/Cd-FBr + L6: C_rad/H2/Ct-FBr + L6: C_rad/H2/Cb-FBr + L6: C_rad/H2/CO-FBr + L6: C_rad/H2/O-FBr + L6: C_rad/H2/CS-FBr + L6: C_rad/H2/S-FBr + L6: C_rad/H2/N-FBr + L5: C_pri_rad-ClCl + L6: C_rad/H2/Cs-ClCl + L6: C_rad/H2/Cd-ClCl + L6: C_rad/H2/Ct-ClCl + L6: C_rad/H2/Cb-ClCl + L6: C_rad/H2/CO-ClCl + L6: C_rad/H2/O-ClCl + L6: C_rad/H2/CS-ClCl + L6: C_rad/H2/S-ClCl + L6: C_rad/H2/N-ClCl + L5: C_pri_rad-ClBr + L6: C_rad/H2/Cs-ClBr + L6: C_rad/H2/Cd-ClBr + L6: C_rad/H2/Ct-ClBr + L6: C_rad/H2/Cb-ClBr + L6: C_rad/H2/CO-ClBr + L6: C_rad/H2/O-ClBr + L6: C_rad/H2/CS-ClBr + L6: C_rad/H2/S-ClBr + L6: C_rad/H2/N-ClBr + L5: C_pri_rad-BrBr + L6: C_rad/H2/Cs-BrBr + L6: C_rad/H2/Cd-BrBr + L6: C_rad/H2/Ct-BrBr + L6: C_rad/H2/Cb-BrBr + L6: C_rad/H2/CO-BrBr + L6: C_rad/H2/O-BrBr + L6: C_rad/H2/CS-BrBr + L6: C_rad/H2/S-BrBr + L6: C_rad/H2/N-BrBr + L4: C_sec_rad-H_or_Val7-1 + L5: C_sec_rad + L6: C_rad/H/NonDeC + L6: C_rad/H/NonDeO + L7: C_rad/H/CsO + L7: C_rad/H/O2 + L6: C_rad/H/NonDeN + L6: C_rad/H/NonDeS + L7: C_rad/H/CsS + L7: C_rad/H/S2 + L7: C_rad/H/SO + L6: C_rad/H/OneDe + L7: C_rad/H/OneDeC + L7: C_rad/H/OneDeO + L7: C_rad/H/OneDeN + L6: C_rad/H/TwoDe + L5: C_sec_rad-F + L6: C_rad/H/NonDeC-F + L6: C_rad/H/NonDeO-F + L7: C_rad/H/CsO-F + L7: C_rad/H/O2-F + L6: C_rad/H/NonDeN-F + L6: C_rad/H/NonDeS-F + L7: C_rad/H/CsS-F + L7: C_rad/H/S2-F + L7: C_rad/H/SO-F + L6: C_rad/H/OneDe-F + L7: C_rad/H/OneDeC-F + L7: C_rad/H/OneDeO-F + L7: C_rad/H/OneDeN-F + L6: C_rad/H/TwoDe-F + L5: C_sec_rad-Cl + L6: C_rad/H/NonDeC-Cl + L6: C_rad/H/NonDeO-Cl + L7: C_rad/H/CsO-Cl + L7: C_rad/H/O2-Cl + L6: C_rad/H/NonDeN-Cl + L6: C_rad/H/NonDeS-Cl + L7: C_rad/H/CsS-Cl + L7: C_rad/H/S2-Cl + L7: C_rad/H/SO-Cl + L6: C_rad/H/OneDe-Cl + L7: C_rad/H/OneDeC-Cl + L7: C_rad/H/OneDeO-Cl + L7: C_rad/H/OneDeN-Cl + L6: C_rad/H/TwoDe-Cl + L5: C_sec_rad-Br + L6: C_rad/H/NonDeC-Br + L6: C_rad/H/NonDeO-Br + L7: C_rad/H/CsO-Br + L7: C_rad/H/O2-Br + L6: C_rad/H/NonDeN-Br + L6: C_rad/H/NonDeS-Br + L7: C_rad/H/CsS-Br + L7: C_rad/H/S2-Br + L7: C_rad/H/SO-Br + L6: C_rad/H/OneDe-Br + L7: C_rad/H/OneDeC-Br + L7: C_rad/H/OneDeO-Br + L7: C_rad/H/OneDeN-Br + L6: C_rad/H/TwoDe-Br L4: C_ter_rad L5: C_rad/NonDeC L6: C_rad/Cs3 @@ -1529,13 +4652,42 @@ L5: C_rad/ThreeDe L3: N3_rad L4: N3s_rad - L5: NH2_rad - L5: N3s_rad_pri - L6: N3s_rad/H/NonDe - L7: N3s_rad/H/NonDeC - L7: N3s_rad/H/NonDeO - L7: N3s_rad/H/NonDeN - L6: N3s_rad/H/OneDe + L5: N/H_or_Val7/2_rad + L6: NH2_rad + L6: NH2_rad-HF + L6: NH2_rad-HCl + L6: NH2_rad-HBr + L6: NH2_rad-FF + L6: NH2_rad-FCl + L6: NH2_rad-FBr + L6: NH2_rad-ClCl + L6: NH2_rad-ClBr + L6: NH2_rad-BrBr + L5: N3s_rad_pri-H_or_Val7-1 + L6: N3s_rad_pri + L7: N3s_rad/H/NonDe + L8: N3s_rad/H/NonDeC + L8: N3s_rad/H/NonDeO + L8: N3s_rad/H/NonDeN + L7: N3s_rad/H/OneDe + L6: N3s_rad_pri-F + L7: N3s_rad/H/NonDe-F + L8: N3s_rad/H/NonDeC-F + L8: N3s_rad/H/NonDeO-F + L8: N3s_rad/H/NonDeN-F + L7: N3s_rad/H/OneDe-F + L6: N3s_rad_pri-Cl + L7: N3s_rad/H/NonDe-Cl + L8: N3s_rad/H/NonDeC-Cl + L8: N3s_rad/H/NonDeO-Cl + L8: N3s_rad/H/NonDeN-Cl + L7: N3s_rad/H/OneDe-Cl + L6: N3s_rad_pri-Br + L7: N3s_rad/H/NonDe-Br + L8: N3s_rad/H/NonDeC-Br + L8: N3s_rad/H/NonDeO-Br + L8: N3s_rad/H/NonDeN-Br + L7: N3s_rad/H/OneDe-Br L5: N3s_rad_sec L6: N3s_rad/NonDe2 L6: N3s_rad/OneDe @@ -1549,98 +4701,101 @@ L4: N5s_rad L4: N5dc_rad L4: N5t_rad -L1: HCO_HCS - L2: HCO - L2: HCS +L1: HCO_HCS_YCO_YCS + L2: HCO_YCO + L3: HCO + L3: FCO + L3: ClCO + L3: BrCO + L2: HCS_YCS """ ) forbidden( label = "O2d", - group = + group = """ 1 *2 O u0 {2,D} 2 *3 O u0 {1,D} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( label = "OS_XH_birad_singlet", - group = + group = """ -1 *3 [O,S] u0 p3 {2,[S,D,T]} -2 *2 R!H ux {1,[S,D,T]} {3,S} -3 *4 H u0 {2,S} +1 *3 [O,S] u0 p3 {2,[S,D,T]} +2 *2 R!H!Val7 ux {1,[S,D,T]} {3,S} +3 *4 [H,Val7] u0 {2,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( label = "O_Orad", - group = + group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} +1 *2 O u0 {2,S} {3,S} +2 *3 O u1 {1,S} +3 *4 [H,Val7] u0 {1,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( label = "XH_N_birad_singlet", - group = + group = """ -1 *3 N u0 p2 {2,[S,D]} -2 *2 R!H ux {1,[S,D]} {3,S} -3 *4 H u0 {2,S} +1 *3 N u0 p2 {2,[S,D]} +2 *2 R!H!Val7 ux {1,[S,D]} {3,S} +3 *4 [H,Val7] u0 {2,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( label = "XH_birad_singlet", - group = + group = """ -1 *3 [C,Si] u0 p1 {2,[S,D,T]} -2 *2 R!H ux {1,[S,D,T]} {3,S} -3 *4 H u0 {2,S} +1 *3 [C,Si] u0 p1 {2,[S,D,T]} +2 *2 R!H!Val7 ux {1,[S,D,T]} {3,S} +3 *4 [H,Val7] u0 {2,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( label = "XH_quadrad_singlet", - group = + group = """ -1 *3 [C,Si] u0 p2 {2,[S,D,T]} -2 *2 R!H ux {1,[S,D,T]} {3,S} -3 *4 H u0 {2,S} +1 *3 [C,Si] u0 p2 {2,[S,D,T]} +2 *2 R!H!Val7 ux {1,[S,D,T]} {3,S} +3 *4 [H,Val7] u0 {2,S} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) - diff --git a/input/kinetics/families/CO_Disproportionation/rules.py b/input/kinetics/families/CO_Disproportionation/rules.py index 6852fc3342..c4a1539742 100644 --- a/input/kinetics/families/CO_Disproportionation/rules.py +++ b/input/kinetics/families/CO_Disproportionation/rules.py @@ -8,7 +8,7 @@ """ entry( index = 485, - label = "Y_rad_birad_trirad_quadrad;HCO_HCS", + label = "Y_rad_birad_trirad_quadrad;HCO_HCS_YCO_YCS", kinetics = ArrheniusEP( A = (3e+11, 'cm^3/(mol*s)'), n = 0, From abc30fbc1075ea734c0cdb263175794c84d85a7a Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:09:33 -0400 Subject: [PATCH 28/45] added CO_Disproportionation training reactions --- .../training/dictionary.txt | 574 +++++++++++++++--- .../training/reactions.py | 378 ++++++++++++ 2 files changed, 879 insertions(+), 73 deletions(-) diff --git a/input/kinetics/families/CO_Disproportionation/training/dictionary.txt b/input/kinetics/families/CO_Disproportionation/training/dictionary.txt index f62aa01965..8775c2ac05 100644 --- a/input/kinetics/families/CO_Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/CO_Disproportionation/training/dictionary.txt @@ -1,29 +1,29 @@ HNO -1 *1 N u0 p1 c0 {2,D} {3,S} -2 O u0 p2 c0 {1,D} -3 *4 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *4 H u0 p0 c0 {2,S} CH3OH -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 O u0 p2 c0 {1,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *4 H u0 p0 c0 {2,S} +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} CH2O -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *4 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} CH2OH multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 O u0 p2 c0 {1,S} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} O2 multiplicity 3 @@ -32,22 +32,22 @@ multiplicity 3 NO2 multiplicity 2 -1 O u0 p2 c0 {2,D} -2 N u0 p1 c0 {1,D} {3,S} -3 *1 O u1 p2 c0 {2,S} +1 *1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} CH3O multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +1 *1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} NO multiplicity 2 -1 *1 N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 *1 N u1 p1 c0 {1,D} CH3 multiplicity 2 @@ -58,9 +58,9 @@ multiplicity 2 HO2 multiplicity 2 -1 O u1 p2 c0 {2,S} -2 *1 O u0 p2 c0 {1,S} {3,S} -3 *4 H u0 p0 c0 {2,S} +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} CH4 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -70,8 +70,8 @@ CH4 5 H u0 p0 c0 {1,S} CO -1 *3 C u0 p1 c-1 {2,T} -2 *2 O u0 p1 c+1 {1,T} +1 *2 O u0 p1 c+1 {2,T} +2 *3 C u0 p1 c-1 {1,T} H multiplicity 2 @@ -83,9 +83,9 @@ multiplicity 3 HCO_Y multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} C2H6 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -117,30 +117,30 @@ C2H4 C2H3 multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 *1 C u1 p0 c0 {1,D} {3,S} -3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} HCO multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,D} -2 *4 H u0 p0 c0 {1,S} -3 *2 O u0 p2 c0 {1,D} +1 *2 O u0 p2 c0 {2,D} +2 *3 C u1 p0 c0 {1,D} {3,S} +3 *4 H u0 p0 c0 {2,S} nC3H7 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} OH multiplicity 2 @@ -152,47 +152,475 @@ H2 2 H u0 p0 c0 {1,S} HONO -1 O u0 p2 c0 {2,D} -2 N u0 p1 c0 {1,D} {3,S} -3 *1 O u0 p2 c0 {2,S} {4,S} -4 *4 H u0 p0 c0 {3,S} +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 *4 H u0 p0 c0 {1,S} C3H8_n -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C3H8_i +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} 4 *4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +iC3H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CH2F +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH3F +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CHF2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +CH2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} + +CHF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 *1 C u1 p1 c0 {1,S} + +CHF +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +F +multiplicity 2 +1 *1 F u1 p3 c0 + +HF +1 F u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +[OH]_r1 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +O_p41 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} + +H2-2 +1 *1 H u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +C3H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C3H4 +1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C3H3-2 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C3H4-2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C3H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C3H6 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H5-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H6-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H5-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C3H6-3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} + +C4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H6 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *1 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H6-2 +1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H8 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *4 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} -C3H8_i +C4H10 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *4 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C4H9-2 +multiplicity 2 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 H u0 p0 c0 {1,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C4H10-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} -iC3H7 +C4H9-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H10-3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C4H9-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C4H10-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CH3F-2 +1 F u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} + +CH2F2-2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *4 H u0 p0 c0 {3,S} + +CHF3-2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *4 H u0 p0 c0 {4,S} + +CHF-2 +1 F u0 p3 c0 {2,S} +2 *1 C u0 p1 c0 {1,S} {3,S} +3 *4 H u0 p0 c0 {2,S} + +FH +1 *1 F u0 p3 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +Br +multiplicity 2 +1 *1 Br u1 p3 c0 + +BrH +1 *1 Br u0 p3 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +BrO +multiplicity 2 +1 Br u0 p3 c0 {2,S} +2 *1 O u1 p2 c0 {1,S} + +BrHO +1 Br u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 *4 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/CO_Disproportionation/training/reactions.py b/input/kinetics/families/CO_Disproportionation/training/reactions.py index a8ba645613..9f27a300c3 100644 --- a/input/kinetics/families/CO_Disproportionation/training/reactions.py +++ b/input/kinetics/families/CO_Disproportionation/training/reactions.py @@ -233,3 +233,381 @@ shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/j100296a057""", ) +entry( + index = 13, + label = "HCO + CH2F <=> CO + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 14, + label = "HCO + CHF2 <=> CO + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 15, + label = "HCO + CF3 <=> CO + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 16, + label = "CF + HCO => CHF + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 17, + label = "HCO + F <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 18, + label = "[OH]_r1 + HCO <=> CO + O_p41", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 19, + label = "HCO + H <=> H2-2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.592e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HCO + H <=> CO + H2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HCO + H <=> CO + H2 +""", +) + +entry( + index = 20, + label = "HCO + OH <=> O_p41 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HCO + OH <=> CO + H2O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HCO + OH <=> CO + H2O +""", +) + +entry( + index = 21, + label = "HCO + O2 <=> HO2 + CO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.408e+10,'cm^3/(mol*s)'), n=0.807, Ea=(-727,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HCO + O2 <=> CO + HO2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HCO + O2 <=> CO + HO2 +""", +) + +entry( + index = 22, + label = "HCO + CH3 <=> CH4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.48e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3 + HCO <=> CH4 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3 + HCO <=> CH4 + CO +""", +) + +entry( + index = 23, + label = "HCO + C3H3 <=> C3H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H3 + HCO <=> aC3H4 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H3 + HCO <=> aC3H4 + CO +""", +) + +entry( + index = 24, + label = "HCO + C3H3-2 <=> C3H4-2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H3 + HCO <=> pC3H4 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H3 + HCO <=> pC3H4 + CO +""", +) + +entry( + index = 25, + label = "HCO + C3H5 <=> C3H6 + CO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is aC3H5 + HCO <=> C3H6 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: aC3H5 + HCO <=> C3H6 + CO +""", +) + +entry( + index = 26, + label = "HCO + C3H5-2 <=> C3H6-2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CCH2 + HCO <=> C3H6 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CCH2 + HCO <=> C3H6 + CO +""", +) + +entry( + index = 27, + label = "HCO + C3H5-3 <=> C3H6-3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHCH + HCO <=> C3H6 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHCH + HCO <=> C3H6 + CO +""", +) + +entry( + index = 28, + label = "HCO + C4H5 <=> C4H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is nC4H5 + HCO <=> C4H6 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: nC4H5 + HCO <=> C4H6 + CO +""", +) + +entry( + index = 29, + label = "HCO + C4H5-2 <=> C4H6-2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H5 + HCO <=> C4H6 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H5 + HCO <=> C4H6 + CO +""", +) + +entry( + index = 30, + label = "HCO + C4H7 <=> C4H8 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H7 + HCO <=> C4H81 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H7 + HCO <=> C4H81 + CO +""", +) + +entry( + index = 31, + label = "HCO + C4H9 <=> C4H10 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is pC4H9 + HCO <=> C4H10 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: pC4H9 + HCO <=> C4H10 + CO +""", +) + +entry( + index = 32, + label = "HCO + C4H9-2 <=> C4H10-2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is sC4H9 + HCO <=> C4H10 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: sC4H9 + HCO <=> C4H10 + CO +""", +) + +entry( + index = 33, + label = "HCO + C4H9-3 <=> C4H10-3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H9 + HCO <=> iC4H10 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H9 + HCO <=> iC4H10 + CO +""", +) + +entry( + index = 34, + label = "HCO + C4H9-4 <=> C4H10-4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is tC4H9 + HCO <=> iC4H10 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: tC4H9 + HCO <=> iC4H10 + CO +""", +) + +entry( + index = 35, + label = "HCO + CH2F <=> CH3F-2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HCO + CH2F <=> CO + CH3F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HCO + CH2F <=> CO + CH3F +""", +) + +entry( + index = 36, + label = "HCO + CHF2 <=> CH2F2-2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CO + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HCO + CHF2 <=> CO + CH2F2 +""", +) + +entry( + index = 37, + label = "HCO + CF3 <=> CHF3-2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HCO + CF3 <=> CO + CHF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HCO + CF3 <=> CO + CHF3 +""", +) + +entry( + index = 38, + label = "HCO + CF => CHF-2 + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF + HCO => CHF + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF + HCO => CHF + CO +""", +) + +entry( + index = 39, + label = "HCO + F <=> FH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HCO + F <=> CO + HF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HCO + F <=> CO + HF +""", +) + +entry( + index = 40, + label = "HCO + Br <=> BrH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BR + HCO <=> HBR + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BR + HCO <=> HBR + CO +""", +) + +entry( + index = 41, + label = "HCO + BrO <=> BrHO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is HCO + BRO <=> CO + BROH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: HCO + BRO <=> CO + BROH +""", +) + From b5ce7fa787fc0ff4a77ec74797bd38834f6721d1 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:12:20 -0400 Subject: [PATCH 29/45] added halogen nodes to R_Recombination Note: this family should be rebuilt using automated tree gen --- .../families/R_Recombination/groups.py | 744 +++++++++++++++++- 1 file changed, 732 insertions(+), 12 deletions(-) diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py index 4ba03d9175..575d89a065 100644 --- a/input/kinetics/families/R_Recombination/groups.py +++ b/input/kinetics/families/R_Recombination/groups.py @@ -34,12 +34,682 @@ kinetics = None, ) +entry( + index = 10000, + label = "F_R", + group = +""" +1 * F u1 +2 * R u1 +""", + kinetics = None, +) + +entry( + index = 10123, + label = "Cl_R", + group = +""" +1 * Cl u1 +2 * R u1 +""", + kinetics = None, +) + +entry( + index = 10249, + label = "Br_R", + group = +""" +1 * Br u1 +2 * R u1 +""", + kinetics = None, +) + +entry( + index = 1000, + label = "F_H", + group = +""" +1 * H u1 +2 * F u1 +""", + kinetics = None, +) + +entry( + index = 10011, + label = "Cl_H", + group = +""" +1 * H u1 +2 * Cl u1 +""", + kinetics = None, +) + +entry( + index = 10012, + label = "Br_H", + group = +""" +1 * H u1 +2 * Br u1 +""", + kinetics = None, +) + +entry( + index = 1001, + label = "F_Cs", + group = +""" +1 * F u1 +2 * Cs u1 +""", + kinetics = None, +) + +entry( + index = 1001111, + label = "Cl_Cs", + group = +""" +1 * Cl u1 +2 * Cs u1 +""", + kinetics = None, +) + +entry( + index = 1001112, + label = "Br_Cs", + group = +""" +1 * Br u1 +2 * Cs u1 +""", + kinetics = None, +) + +entry( + index = 1002, + label = "F_CsF", + group = +""" +1 * F u1 +2 * Cs u1 {3,S} +3 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10020, + label = "F_CsF/Cs", + group = +""" +1 * F u1 +2 * Cs u1 {3,S} {4,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10021, + label = "F_CsF/CsF", + group = +""" +1 * F u1 +2 * Cs u1 {3,S} {4,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} +5 F1s u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 10021, + label = "F_CsF/CsF2", + group = +""" +1 * F u1 +2 * Cs u1 {3,S} {4,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} {6,S} +5 F1s u0 {4,S} +6 F1s u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 10022, + label = "F_CsF/CsF3", + group = +""" +1 * F u1 +2 * Cs u1 {3,S} {4,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} {6,S} {7,S} +5 F1s u0 {4,S} +6 F1s u0 {4,S} +7 F1s u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 10023, + label = "F_CsF2/CsF", + group = +""" +1 * F u1 +2 * Cs u1 {3,S} {4,S} {6,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} +5 F1s u0 {4,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10024, + label = "F_CsF2/CsF2", + group = +""" +1 * F u1 +2 * Cs u1 {3,S} {4,S} {7,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} {6,S} +5 F1s u0 {4,S} +6 F1s u0 {4,S} +7 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10025, + label = "F_CsF2/CsF3", + group = +""" +1 * F u1 +2 * Cs u1 {3,S} {4,S} {8,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} {6,S} {7,S} +5 F1s u0 {4,S} +6 F1s u0 {4,S} +7 F1s u0 {4,S} +8 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10026, + label = "F_CsF3/CsF", + group = +""" +1 * F u1 +2 * Cs u1 {3,S} {4,S} {6,S} {7,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} +5 F1s u0 {4,S} +6 F1s u0 {2,S} +7 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10027, + label = "F_CsF3/CsF2", + group = +""" +1 * F u1 +2 * Cs u1 {3,S} {4,S} {7,S} {8,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} {6,S} +5 F1s u0 {4,S} +6 F1s u0 {4,S} +7 F1s u0 {2,S} +8 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10028, + label = "F_CsF3/CsF3", + group = +""" +1 * F u1 +2 * Cs u1 {3,S} {4,S} {8,S} {9,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} {6,S} {7,S} +5 F1s u0 {4,S} +6 F1s u0 {4,S} +7 F1s u0 {4,S} +8 F1s u0 {2,S} +9 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10029, + label = "H_CsF/Cs", + group = +""" +1 * H u1 +2 * Cs u1 {3,S} {4,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10030, + label = "H_CsF/CsF", + group = +""" +1 * H u1 +2 * Cs u1 {3,S} {4,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} +5 F1s u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 10031, + label = "H_CsF/CsF2", + group = +""" +1 * H u1 +2 * Cs u1 {3,S} {4,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} {6,S} +5 F1s u0 {4,S} +6 F1s u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 10032, + label = "H_CsF/CsF3", + group = +""" +1 * H u1 +2 * Cs u1 {3,S} {4,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} {6,S} {7,S} +5 F1s u0 {4,S} +6 F1s u0 {4,S} +7 F1s u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 10033, + label = "H_CsF2/CsF", + group = +""" +1 * H u1 +2 * Cs u1 {3,S} {4,S} {6,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} +5 F1s u0 {4,S} +6 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10034, + label = "H_CsF2/CsF2", + group = +""" +1 * H u1 +2 * Cs u1 {3,S} {4,S} {7,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} {6,S} +5 F1s u0 {4,S} +6 F1s u0 {4,S} +7 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10035, + label = "H_CsF2/CsF3", + group = +""" +1 * H u1 +2 * Cs u1 {3,S} {4,S} {8,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} {6,S} {7,S} +5 F1s u0 {4,S} +6 F1s u0 {4,S} +7 F1s u0 {4,S} +8 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10036, + label = "H_CsF3/CsF", + group = +""" +1 * H u1 +2 * Cs u1 {3,S} {4,S} {6,S} {7,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} +5 F1s u0 {4,S} +6 F1s u0 {2,S} +7 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10037, + label = "H_CsF3/CsF2", + group = +""" +1 * H u1 +2 * Cs u1 {3,S} {4,S} {7,S} {8,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} {6,S} +5 F1s u0 {4,S} +6 F1s u0 {4,S} +7 F1s u0 {2,S} +8 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10038, + label = "H_CsF3/CsF3", + group = +""" +1 * H u1 +2 * Cs u1 {3,S} {4,S} {8,S} {9,S} +3 F1s u0 {2,S} +4 Cs u0 {2,S} {5,S} {6,S} {7,S} +5 F1s u0 {4,S} +6 F1s u0 {4,S} +7 F1s u0 {4,S} +8 F1s u0 {2,S} +9 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1003, + label = "F_CsF2", + group = +""" +1 * F u1 +2 * Cs u1 {3,S} {4,S} +3 F1s u0 {2,S} +4 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1004, + label = "F_CsF3", + group = +""" +1 * F u1 +2 * Cs u1 {3,S} {4,S} {5,S} +3 F1s u0 {2,S} +4 F1s u0 {2,S} +5 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1005, + label = "H_CsF", + group = +""" +1 * H u1 +2 * Cs u1 {3,S} +3 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1002462, + label = "H_CsCl", + group = +""" +1 * H u1 +2 * Cs u1 {3,S} +3 Cl1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 100443, + label = "H_CsBr", + group = +""" +1 * H u1 +2 * Cs u1 {3,S} +3 Br1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10050, + label = "H_CdF", + group = +""" +1 * H u1 +2 * Cd u1 {3,S} {4,D} +3 F1s u0 {2,S} +4 R u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 10051, + label = "H_CdCl", + group = +""" +1 * H u1 +2 * Cd u1 {3,S} {4,D} +3 Br1s u0 {2,S} +4 R u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 10052, + label = "H_CdBr", + group = +""" +1 * H u1 +2 * Cd u1 {3,S} {4,D} +3 Cl1s u0 {2,S} +4 R u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 1006, + label = "H_CsF2", + group = +""" +1 * H u1 +2 * Cs u1 {3,S} {4,S} +3 F1s u0 {2,S} +4 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1007, + label = "H_CsF3", + group = +""" +1 * H u1 +2 * Cs u1 {3,S} {4,S} {5,S} +3 F1s u0 {2,S} +4 F1s u0 {2,S} +5 F1s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 100800, + label = "F_C", + group = +""" +1 * F u1 +2 * C u1 +""", + kinetics = None, +) + +entry( + index = 1008001213, + label = "Cl_C", + group = +""" +1 * Cl u1 +2 * C u1 +""", + kinetics = None, +) + +entry( + index = 100803462, + label = "Br_C", + group = +""" +1 * Br u1 +2 * C u1 +""", + kinetics = None, +) + +entry( + index = 100801, + label = "F_Cd", + group = +""" +1 * F u1 +2 * Cd u1 +""", + kinetics = None, +) + +entry( + index = 100802, + label = "Cl_Cd", + group = +""" +1 * Cl u1 +2 * Cd u1 +""", + kinetics = None, +) + +entry( + index = 1008033, + label = "Br_Cd", + group = +""" +1 * Br u1 +2 * Cd u1 +""", + kinetics = None, +) + +entry( + index = 1008, + label = "F_CO", + group = +""" +1 * F u1 +2 * CO u1 {3,D} +3 O2d u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 123008, + label = "Cl_CO", + group = +""" +1 * Cl u1 +2 * CO u1 {3,D} +3 O2d u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 134008, + label = "Br_CO", + group = +""" +1 * Br u1 +2 * CO u1 {3,D} +3 O2d u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 1009, + label = "F_CO/F", + group = +""" +1 * F u1 +2 * CO u1 {3,D} {4,S} +3 O2d u0 {2,D} +4 F1s u0 {2,S} +""", + kinetics = None, +) + + entry( index = 1, label = "Root_1R->H", group = """ -1 * H u1 +1 * [H,Cl,Br] u1 2 * R u1 """, kinetics = None, @@ -2545,7 +3215,57 @@ tree( """ L1: Root + L2: F_R + L3: F_H + L3: F_C + L4: F_Cd + L4: F_CO + L5: F_CO/F + L4: F_Cs + L5: F_CsF + L6: F_CsF/Cs + L7: F_CsF/CsF + L8: F_CsF/CsF2 + L9: F_CsF/CsF3 + L6: F_CsF2 + L7: F_CsF2/CsF + L8: F_CsF2/CsF2 + L9: F_CsF2/CsF3 + L7: F_CsF3 + L8: F_CsF3/CsF + L9: F_CsF3/CsF2 + L10: F_CsF3/CsF3 + L2: Cl_R + L3: Cl_H + L3: Cl_C + L4: Cl_Cd + L4: Cl_CO + L4: Cl_Cs + L2: Br_R + L3: Br_H + L3: Br_C + L4: Br_Cd + L4: Br_CO + L4: Br_Cs L2: Root_1R->H + L3: H_CdF + L3: H_CdCl + L3: H_CdBr + L3: H_CsCl + L3: H_CsBr + L3: H_CsF + L4: H_CsF/Cs + L5: H_CsF/CsF + L6: H_CsF/CsF2 + L7: H_CsF/CsF3 + L4: H_CsF2 + L5: H_CsF2/CsF + L6: H_CsF2/CsF2 + L7: H_CsF2/CsF3 + L5: H_CsF3 + L6: H_CsF3/CsF + L7: H_CsF3/CsF2 + L8: H_CsF3/CsF3 L3: Root_1R->H_2R->S L4: Root_1R->H_2R->S_Ext-2S-R L3: Root_1R->H_N-2R->S @@ -2738,18 +3458,18 @@ """ ) -forbidden( - label = "Cl", - group = -""" -1 * Cl u1 -""", - shortDesc = u"""""", - longDesc = -u""" +# forbidden( +# label = "Cl", +# group = +# """ +# 1 * Cl u1 +# """, +# shortDesc = u"""""", +# longDesc = +# u""" -""", -) +# """, +# ) forbidden( label = "O4", From 8442802325d9ea0cde4922d19ec1342a1ff4b0e7 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:12:44 -0400 Subject: [PATCH 30/45] added R_Recombination training reactions --- .../R_Recombination/training/dictionary.txt | 1021 ++++++++++++++++ .../R_Recombination/training/reactions.py | 1076 +++++++++++++++++ 2 files changed, 2097 insertions(+) diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index 146edadc13..bbc94a8a92 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -2474,3 +2474,1024 @@ multiplicity 2 15 H u0 p0 c0 {9,S} 16 H u0 p0 c0 {6,S} +CH2F +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 * C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CHF2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 * C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +CFO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 * C u1 p0 c0 {1,S} {2,D} + +F +multiplicity 2 +1 * F u1 p3 c0 + +CH2F-CH2 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 * C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3-CH2F +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH3-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 * C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH2F-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 * C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CH2F-CH2F +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CHF2-CH2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 * C u1 p0 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CH3-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CH3-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 * C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CHF2-CHF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 * C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CH2F-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +CH2F-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 * C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CF3-CH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 * C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} + +CH3-CF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CHF2-CF2 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 * C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +CHF2-CHF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +CF3-CF2 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 * C u1 p0 c0 {4,S} {5,S} {6,S} + +CHF2-CF3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {6,S} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 * C u1 p0 c0 {1,S} {2,S} {3,S} + +CH2CF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 * C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2CHF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CHFCH[Z] +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 * C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +CF2CH +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 * C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +CH2CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CHFCF[Z] +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 * C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + +CHFCHF[Z] +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CF2CF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 * C u1 p0 c0 {3,S} {4,D} + +CHFCF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +CF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 * C u1 p1 c0 {1,S} + +C2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} + +CF3CHCH2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} + +CF3COCH3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,D} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CHFCHCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {8,S} +7 C u0 p0 c0 {4,S} {6,D} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} + +CHFCCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +6 C u0 p0 c0 {4,S} {7,D} {8,S} +7 * C u1 p0 c0 {5,S} {6,D} +8 H u0 p0 c0 {6,S} + +CFCHCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {8,S} +7 * C u1 p0 c0 {4,S} {6,D} +8 H u0 p0 c0 {6,S} + +CF3CCH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 * C u1 p0 c0 {4,S} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CH2CFCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +CH-CFCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 * C u1 p0 c0 {6,D} {8,S} +8 H u0 p0 c0 {7,S} + +FCC(F)(F)F_p +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +C3H5-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 * C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C4H8-3 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C3H3O +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 * C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C3H4O-2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {6,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C4H3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 * C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C4H4-2 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 *1 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C4H3-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 * C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +C4H4-3 +1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C4H6-8 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {4,S} + +C4H5-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 * C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H6-9 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H5-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 * C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H5O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 * C u1 p0 c0 {1,D} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C4H6O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 *1 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 *2 H u0 p0 c0 {5,S} + +C4H5O-2 +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {4,S} {6,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 * C u1 p0 c0 {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C4H6O-2 +1 O u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C6H3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {7,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 * C u1 p0 c0 {1,D} {8,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {9,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} + +C6H4 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 *1 C u0 p0 c0 {1,D} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {10,S} +7 H u0 p0 c0 {1,S} +8 *2 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} + +C7H8O +1 *1 O u0 p2 c0 {2,S} {16,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {8,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {6,B} {8,B} {13,S} +8 C u0 p0 c0 {5,B} {7,B} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} + +C7H6O +1 O u0 p2 c0 {8,D} +2 *1 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {6,B} {7,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {9,S} +7 C u0 p0 c0 {4,B} {5,B} {11,S} +8 *2 C u0 p0 c0 {1,D} {2,S} {14,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} + +C7H6O-2 +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {4,B} {6,B} {12,S} +8 *1 C u0 p0 c0 {1,D} {2,S} {14,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 *2 H u0 p0 c0 {8,S} + +C7H5O +multiplicity 2 +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {4,B} {6,B} {12,S} +8 * C u1 p0 c0 {1,D} {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} + +C5H5O +multiplicity 2 +1 * O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C5H6O +1 *1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 *2 H u0 p0 c0 {1,S} + +C2H5O +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 * C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C2H5O3 +multiplicity 2 +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +CH3F +1 F u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CF2O +1 *1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} + +C2H5F +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H5F-2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C2H4F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +5 *2 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C2H4F2-2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +5 *2 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C2H4F2-3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *2 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H3F3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +6 *2 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C2H3F3-2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +6 *2 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C2H3F3-3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 *2 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +C2H2F4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +6 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +7 *2 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} + +C2HF5 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +8 *2 H u0 p0 c0 {7,S} + +C2H5F-3 +1 F u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H4F2-4 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C2H4F2-5 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C2H3F3-4 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +C2H3F3-5 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +C2H2F4-2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +C2HF5-2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +8 H u0 p0 c0 {7,S} + +C2H3F +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H3F-2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *1 C u0 p0 c0 {2,D} {4,S} {6,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {5,S} {6,S} +5 *2 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} + +C2H2F2-2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {5,S} +5 *2 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} + +C2HF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *1 C u0 p0 c0 {3,S} {4,D} {6,S} +6 *2 H u0 p0 c0 {5,S} + +C2F2-2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 *1 C u0 p1 c0 {1,S} {4,S} +4 *2 C u0 p1 c0 {2,S} {3,S} + +CBrF3 +1 *1 Br u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +Br +multiplicity 2 +1 * Br u1 p3 c0 + +CH3Br +1 *1 Br u0 p3 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2Br +multiplicity 2 +1 Br u0 p3 c0 {2,S} +2 * C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C2H5Br +1 Br u0 p3 c0 {3,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H5Br-2 +1 *1 Br u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H3Br +1 *1 Br u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C3H2BrF3 +1 *1 Br u0 p3 c0 {6,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +6 *2 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +C3H3F3O +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {7,D} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *2 C u0 p0 c0 {4,D} {5,S} {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index 3ff5c67d05..1040f42d4a 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -3930,3 +3930,1079 @@ E = E(CCSD(T)−F12/VDZ−F12) + E(MP2−F12/VTZ−F12) − E(MP2−F12/VDZ−F12) """, ) + +entry( + index = 145, + label = "CH2F + H <=> CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.03e+21,'cm^3/(mol*s)'), n=-3.38, Ea=(3460,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 146, + label = "CHF2 + H <=> CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7690,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 147, + label = "CFO + F <=> CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 148, + label = "CH2F-CH2 + H <=> CH3-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.19e+35,'cm^3/(mol*s)'), n=-8.51, Ea=(8140,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 149, + label = "CH3-CHF + H <=> CH3-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.57e+38,'cm^3/(mol*s)'), n=-9.24, Ea=(7360,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 150, + label = "CH2F-CHF + H <=> CH2F-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.56e+45,'cm^3/(mol*s)'), n=-10.8, Ea=(8070,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 151, + label = "CHF2-CH2 + H <=> CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.96e+37,'cm^3/(mol*s)'), n=-9.05, Ea=(7160,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 152, + label = "CH3-CF2 + H <=> CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.11e+40,'cm^3/(mol*s)'), n=-9.59, Ea=(7190,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 153, + label = "CHF2-CHF + H <=> CH2F-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-10.6, Ea=(7520,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 154, + label = "CH2F-CF2 + H <=> CH2F-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.74e+43,'cm^3/(mol*s)'), n=-10.5, Ea=(7670,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 155, + label = "CF3-CH2 + H <=> CH3-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.27e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(7360,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 156, + label = "CHF2-CF2 + H <=> CHF2-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.77e+46,'cm^3/(mol*s)'), n=-10.8, Ea=(8980,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 157, + label = "CF3-CF2 + H <=> CHF2-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 158, + label = "CH3 + CH2F <=> CH3-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.57e+31,'cm^3/(mol*s)'), n=-6.27, Ea=(4440,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 159, + label = "CH2F + CH2F <=> CH2F-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.37e+24,'cm^3/(mol*s)'), n=-3.79, Ea=(2290,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 160, + label = "CH3 + CHF2 <=> CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.35e+08,'cm^3/(mol*s)'), n=0, Ea=(-9614,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST 2019 CH2F2 model""", +) + +entry( + index = 161, + label = "CH2F + CHF2 <=> CH2F-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.61e+38,'cm^3/(mol*s)'), n=-8.36, Ea=(6940,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 162, + label = "CH3 + CF3 <=> CH3-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.78e+33,'cm^3/(mol*s)'), n=-6.64, Ea=(5020,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 163, + label = "CHF2 + CHF2 <=> CHF2-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.26e+24,'cm^3/(mol*s)'), n=-3.5, Ea=(3360,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 164, + label = "CHF2 + CF3 <=> CHF2-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 165, + label = "CH2CF + H <=> CH2CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 166, + label = "CHFCH[Z] + H <=> CH2CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 167, + label = "CF2CH + H <=> CH2CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 168, + label = "CHFCF[Z] + H <=> CHFCHF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 169, + label = "CF2CF + H <=> CHFCF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +# entry( +# index = 170, +# label = "CF + CF <=> C2F2", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), +# rank = 5, +# shortDesc = """From NIST CH2F2 model""", +# ) + +entry( + index = 171, + label = "CF3CHCH2 <=> CF3 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+16,'s^-1'), n=0, Ea=(109000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 172, + label = "C2H3O + CF3 <=> CF3COCH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 173, + label = "CHFCHCF3 <=> CF3 + CHFCH[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(116000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 174, + label = "CHFCCF3 + H <=> CHFCHCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 175, + label = "CFCHCF3 + H <=> CHFCHCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 176, + label = "CF3CCH2 + F <=> CH2CFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 177, + label = "CH-CFCF3 + H <=> CH2CFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """From NIST CH2F2 model""", +) + +entry( + index = 178, + label = "CH2F + CF3 <=> FCC(F)(F)F_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.24e+12,'cm^3/(mol*s)'), n=0, Ea=(-4217,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From NIST 2019 CH2F2 model""", +) +entry( + index = 179, + label = "CHO + C2H3 <=> C3H4O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3 + HCO <=> C2H3CHO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H3 + HCO <=> C2H3CHO +""", +) + +entry( + index = 180, + label = "C2H3 + C2H3 <=> C4H6-4", + degeneracy = 0.5, + kinetics = Arrhenius(A=(1.5e+42,'cm^3/(mol*s)'), n=-8.84, Ea=(12483,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> C4H6""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H3 + C2H3 <=> C4H6 +""", +) + +entry( + index = 181, + label = "H + C3H3 <=> C3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H3 + H <=> pC3H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H3 + H <=> pC3H4 +""", +) + +entry( + index = 182, + label = "H + C3H3-2 <=> C3H4-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C3H3 + H <=> aC3H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C3H3 + H <=> aC3H4 +""", +) + +entry( + index = 183, + label = "CH3 + C3H5-2 <=> C4H8-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CCH2 + CH3 <=> iC4H8""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CCH2 + CH3 <=> iC4H8 +""", +) + +entry( + index = 184, + label = "H + C3H3O <=> C3H4O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CHCO + H <=> C2H3CHO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2CHCO + H <=> C2H3CHO +""", +) + +entry( + index = 185, + label = "H + C4H3 <=> C4H4-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+47,'cm^3/(mol*s)'), n=-10.26, Ea=(13070,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is nC4H3 + H <=> C4H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: nC4H3 + H <=> C4H4 +""", +) + +entry( + index = 186, + label = "H + C4H3-2 <=> C4H4-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is iC4H3 + H <=> C4H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: iC4H3 + H <=> C4H4 +""", +) + +entry( + index = 187, + label = "C4H6-2 <=> C4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+36,'s^-1'), n=-6.27, Ea=(112353,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6 <=> iC4H5 + H""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6 <=> iC4H5 + H +""", +) + +entry( + index = 188, + label = "C4H6-8 <=> C4H5-3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123608,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6 <=> nC4H5 + H""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6 <=> nC4H5 + H +""", +) + +entry( + index = 189, + label = "C4H6-9 <=> C4H5-4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.2e+15,'s^-1'), n=0, Ea=(92600,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H612 <=> iC4H5 + H""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H612 <=> iC4H5 + H +""", +) + +entry( + index = 190, + label = "C4H6-3 <=> C4H5-2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(87300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C4H6-2 <=> H + C4H5-2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C4H6-2 <=> H + C4H5-2 +""", +) + +entry( + index = 191, + label = "H + C4H5O <=> C4H6O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHCHCO + H <=> CH3CHCHCHO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHCHCO + H <=> CH3CHCHCHO +""", +) + +entry( + index = 192, + label = "H + C4H5O-2 <=> C4H6O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CHCHCHO + H <=> CH3CHCHCHO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2CHCHCHO + H <=> CH3CHCHCHO +""", +) + +entry( + index = 193, + label = "C2H3O + CH3 <=> C3H6O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3 + CH3CO <=> CH3COCH3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3 + CH3CO <=> CH3COCH3 +""", +) + +entry( + index = 194, + label = "H + C6H3 <=> C6H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H3 + H <=> l-C6H4""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H3 + H <=> l-C6H4 +""", +) + +entry( + index = 195, + label = "CH3 + C6H5 <=> C7H8-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.38e+13,'cm^3/(mol*s)'), n=0, Ea=(46,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5 + CH3 <=> C6H5CH3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5 + CH3 <=> C6H5CH3 +""", +) + +entry( + index = 196, + label = "OH + C7H7 <=> C7H8O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CH2 + OH <=> C6H5CH2OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CH2 + OH <=> C6H5CH2OH +""", +) + +entry( + index = 197, + label = "CHO + C6H5 <=> C7H6O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5 + HCO <=> C6H5CHO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5 + HCO <=> C6H5CHO +""", +) + +entry( + index = 198, + label = "C7H6O-2 <=> H + C7H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.98e+15,'s^-1'), n=0, Ea=(86900,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CHO <=> C6H5CO + H""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CHO <=> C6H5CO + H +""", +) + +entry( + index = 199, + label = "H + C5H5O <=> C5H6O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C5H5O(2,4) + H <=> C5H5OH""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C5H5O(2,4) + H <=> C5H5OH +""", +) + +entry( + index = 200, + label = "O2 + C2H5O <=> C2H5O3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H4OH + O2 <=> HOC2H4O2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H4OH + O2 <=> HOC2H4O2 +""", +) + +entry( + index = 201, + label = "H + CH2F <=> CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.03e+21,'cm^3/(mol*s)'), n=-3.38, Ea=(3460,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F + H <=> CH3F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F + H <=> CH3F +""", +) + +entry( + index = 202, + label = "H + CHF2 <=> CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7690,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2 + H <=> CH2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2 + H <=> CH2F2 +""", +) + +entry( + index = 203, + label = "F + CFO <=> CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF:O + F <=> CF2:O""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF:O + F <=> CF2:O +""", +) + +entry( + index = 204, + label = "H + CH2F-CH2 <=> C2H5F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.19e+35,'cm^3/(mol*s)'), n=-8.51, Ea=(8140,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CH2F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CH2 + H <=> CH3-CH2F +""", +) + +entry( + index = 205, + label = "H + CH3-CHF <=> C2H5F-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.57e+38,'cm^3/(mol*s)'), n=-9.24, Ea=(7360,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3-CH2F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CHF + H <=> CH3-CH2F +""", +) + +entry( + index = 206, + label = "H + CH2F-CHF <=> C2H4F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.56e+45,'cm^3/(mol*s)'), n=-10.8, Ea=(8070,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F-CH2F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CHF + H <=> CH2F-CH2F +""", +) + +entry( + index = 207, + label = "H + CHF2-CH2 <=> C2H4F2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.96e+37,'cm^3/(mol*s)'), n=-9.05, Ea=(7160,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CHF2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CH2 + H <=> CH3-CHF2 +""", +) + +entry( + index = 208, + label = "H + CH3-CF2 <=> C2H4F2-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.11e+40,'cm^3/(mol*s)'), n=-9.59, Ea=(7190,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3-CHF2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3-CF2 + H <=> CH3-CHF2 +""", +) + +entry( + index = 209, + label = "H + CHF2-CHF <=> C2H3F3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-10.6, Ea=(7520,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F-CHF2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CHF + H <=> CH2F-CHF2 +""", +) + +entry( + index = 210, + label = "H + CH2F-CF2 <=> C2H3F3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.74e+43,'cm^3/(mol*s)'), n=-10.5, Ea=(7670,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F-CHF2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F-CF2 + H <=> CH2F-CHF2 +""", +) + +entry( + index = 211, + label = "H + CF3-CH2 <=> C2H3F3-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.27e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(7360,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3-CF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3-CH2 + H <=> CH3-CF3 +""", +) + +entry( + index = 212, + label = "H + CHF2-CF2 <=> C2H2F4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.77e+46,'cm^3/(mol*s)'), n=-10.8, Ea=(8980,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2-CHF2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2-CF2 + H <=> CHF2-CHF2 +""", +) + +entry( + index = 213, + label = "H + CF3-CF2 <=> C2HF5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2-CF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3-CF2 + H <=> CHF2-CF3 +""", +) + +entry( + index = 214, + label = "CH2F + CH3 <=> C2H5F-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.57e+31,'cm^3/(mol*s)'), n=-6.27, Ea=(4440,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH3-CH2F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3 + CH2F <=> CH3-CH2F +""", +) + +entry( + index = 215, + label = "CH2F + CH2F <=> C2H4F2-4", + degeneracy = 0.5, + kinetics = Arrhenius(A=(2.37e+24,'cm^3/(mol*s)'), n=-3.79, Ea=(2290,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2F-CH2F""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F + CH2F <=> CH2F-CH2F +""", +) + +entry( + index = 216, + label = "CHF2 + CH3 <=> C2H4F2-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+35,'cm^3/(mol*s)'), n=-7.69, Ea=(5760,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH3-CHF2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3 + CHF2 <=> CH3-CHF2 +""", +) + +entry( + index = 217, + label = "CHF2 + CH2F <=> C2H3F3-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.61e+38,'cm^3/(mol*s)'), n=-8.36, Ea=(6940,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2F-CHF2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2F + CHF2 <=> CH2F-CHF2 +""", +) + +entry( + index = 218, + label = "CF3 + CH3 <=> C2H3F3-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.78e+33,'cm^3/(mol*s)'), n=-6.64, Ea=(5020,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH3-CF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3 + CF3 <=> CH3-CF3 +""", +) + +entry( + index = 219, + label = "CHF2 + CHF2 <=> C2H2F4-2", + degeneracy = 0.5, + kinetics = Arrhenius(A=(2.26e+24,'cm^3/(mol*s)'), n=-3.5, Ea=(3360,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF2-CHF2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2 + CHF2 <=> CHF2-CHF2 +""", +) + +entry( + index = 220, + label = "CF3 + CHF2 <=> C2HF5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CHF2-CF3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF2 + CF3 <=> CHF2-CF3 +""", +) + +entry( + index = 221, + label = "H + CH2CF <=> C2H3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2:CF + H <=> CH2:CHF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2:CF + H <=> CH2:CHF +""", +) + +entry( + index = 222, + label = "H + CHFCH[Z] <=> C2H3F-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF:CH[Z] + H <=> CH2:CHF""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF:CH[Z] + H <=> CH2:CHF +""", +) + +entry( + index = 223, + label = "H + CF2CH <=> C2H2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF2:CH + H <=> CH2:CF2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF2:CH + H <=> CH2:CF2 +""", +) + +entry( + index = 224, + label = "H + CHFCF[Z] <=> C2H2F2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CHF:CF[Z] + H <=> CHF:CHF[Z]""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CHF:CF[Z] + H <=> CHF:CHF[Z] +""", +) + +entry( + index = 225, + label = "H + CF2CF <=> C2HF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF2:CF + H <=> CHF:CF2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF2:CF + H <=> CHF:CF2 +""", +) + +entry( + index = 226, + label = "CF + CF <=> C2F2-2", + degeneracy = 0.5, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF + CF <=> C2F2""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF + CF <=> C2F2 +""", +) + +entry( + index = 227, + label = "CBrF3 <=> CF3 + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(62800,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CF3BR <=> CF3 + BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CF3BR <=> CF3 + BR +""", +) + +entry( + index = 228, + label = "CH3Br <=> CH3 + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.58e+13,'s^-1'), n=0, Ea=(71700,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3BR <=> CH3 + BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3BR <=> CH3 + BR +""", +) + +entry( + index = 229, + label = "CH3 + CH2Br <=> C2H5Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+11,'cm^3/(mol*s)'), n=0, Ea=(-4300,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2BR + CH3 <=> C2H5BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2BR + CH3 <=> C2H5BR +""", +) + +entry( + index = 230, + label = "Br + C2H5 <=> C2H5Br-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H5 + BR <=> C2H5BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H5 + BR <=> C2H5BR +""", +) + +entry( + index = 231, + label = "Br + C2H3 <=> C2H3Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3 + BR <=> C2H3BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C2H3 + BR <=> C2H3BR +""", +) + +entry( + index = 232, + label = "C3H2BrF3 <=> CF3CCH2 + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(82460,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is BTP <=> CF3CCH2 + BR""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: BTP <=> CF3CCH2 + BR +""", +) + +entry( + index = 233, + label = "CF3 + C2H3O <=> C3H3F3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C2H3O + CF3 <=> CF3COCH3""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CO + CF3 <=> CF3COCH3 +""", +) + From baadd8bd78f9294871140387d080c2454e32beaf Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:14:20 -0400 Subject: [PATCH 31/45] added `Val7` to Intra_Dispropotionation groups --- .../Intra_Disproportionation/groups.py | 26 +++++++++---------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/input/kinetics/families/Intra_Disproportionation/groups.py b/input/kinetics/families/Intra_Disproportionation/groups.py index 8d9440b650..c075620304 100644 --- a/input/kinetics/families/Intra_Disproportionation/groups.py +++ b/input/kinetics/families/Intra_Disproportionation/groups.py @@ -47,7 +47,7 @@ """ 1 *3 R!H u1 {2,S} 2 *2 R!H u0 {1,S} {3,S} -3 *4 H u0 {2,S} +3 *4 [H,Val7] u0 {2,S} """, kinetics = None, shortDesc = u"""The site with a free hydrogen on an atom adjacent to a radical""", @@ -61,7 +61,7 @@ 1 *1 R!H u1 {2,[S,D,B]} 2 *2 R!H u0 {1,[S,D,B]} {3,S} {4,S} 3 *3 R!H u1 {2,S} -4 *4 H u0 {2,S} +4 *4 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -92,7 +92,7 @@ 2 *5 R!H u0 {1,[S,D,B,T]} {3,[S,D,B]} 3 *2 R!H u0 {2,[S,D,B]} {4,S} {5,S} 4 *3 R!H u1 {3,S} -5 *4 H u0 {3,S} +5 *4 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -113,7 +113,7 @@ 2 *5 R!H u0 {1,[S,D,B,T]} {3,[S,D,B,T]} 3 *3 R!H u1 {2,[S,D,B,T]} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *4 H u0 {4,S} +5 *4 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -128,7 +128,7 @@ 3 *6 R!H u0 {2,[S,D,B,T]} {4,[S,D,B]} 4 *2 R!H u0 {3,[S,D,B]} {5,S} {6,S} 5 *3 R!H u1 {4,S} -6 *4 H u0 {4,S} +6 *4 [H,Val7] u0 {4,S} """, kinetics = None, ) @@ -150,7 +150,7 @@ 3 *6 R!H u0 {2,[S,D,B,T]} {4,[S,D,B,T]} 4 *3 R!H u1 {3,[S,D,B,T]} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *4 H u0 {5,S} +6 *4 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -166,7 +166,7 @@ 4 *6 R!H u0 {3,[S,D,B,T]} {5,[S,D,B]} 5 *2 R!H u0 {4,[S,D,B]} {6,S} {7,S} 6 *3 R!H u1 {5,S} -7 *4 H u0 {5,S} +7 *4 [H,Val7] u0 {5,S} """, kinetics = None, ) @@ -189,7 +189,7 @@ 4 *6 R!H u0 {3,[S,D,B,T]} {5,[S,D,B,T]} 5 *3 R!H u1 {4,[S,D,B,T]} {6,S} 6 *2 R!H u0 {5,S} {7,S} -7 *4 H u0 {6,S} +7 *4 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -206,7 +206,7 @@ 5 *6 R!H u0 {4,[S,D,B,T]} {6,[S,D,B]} 6 *2 R!H u0 {5,[S,D,B]} {7,S} {8,S} 7 *3 R!H u1 {6,S} -8 *4 H u0 {6,S} +8 *4 [H,Val7] u0 {6,S} """, kinetics = None, ) @@ -230,7 +230,7 @@ 5 *6 R!H u0 {4,[S,D,B,T]} {6,[S,D,B,T]} 6 *3 R!H u1 {5,[S,D,B,T]} {7,S} 7 *2 R!H u0 {6,S} {8,S} -8 *4 H u0 {7,S} +8 *4 [H,Val7] u0 {7,S} """, kinetics = None, ) @@ -248,7 +248,7 @@ 6 *6 R!H u0 {5,[S,D,B,T]} {7,[S,D,B]} 7 *2 R!H u0 {6,[S,D,B]} {8,S} {9,S} 8 *3 R!H u1 {7,S} -9 *4 H u0 {7,S} +9 *4 [H,Val7] u0 {7,S} """, kinetics = None, ) @@ -282,7 +282,7 @@ """ 1 *3 R!H u1 {2,S} {4,S} 2 *2 R!H u0 {1,S} {3,S} -3 *4 H u0 {2,S} +3 *4 [H,Val7] u0 {2,S} 4 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, @@ -295,7 +295,7 @@ """ 1 *3 R!H u1 {2,S} {4,[S,D]} 2 *2 R!H u0 {1,S} {3,S} -3 *4 H u0 {2,S} +3 *4 [H,Val7] u0 {2,S} 4 [Cd,Cdd,Ct,CO,CS,Cb] u0 {1,[S,D]} """, kinetics = None, From b63b13b29ce77904f4054fd70ce7029c22721201 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:15:43 -0400 Subject: [PATCH 32/45] added `Val7` to Intra_ene_reaction groups --- .../families/Intra_ene_reaction/groups.py | 58 +++++++++---------- 1 file changed, 29 insertions(+), 29 deletions(-) diff --git a/input/kinetics/families/Intra_ene_reaction/groups.py b/input/kinetics/families/Intra_ene_reaction/groups.py index cca80cc061..f5ccc740d3 100644 --- a/input/kinetics/families/Intra_ene_reaction/groups.py +++ b/input/kinetics/families/Intra_ene_reaction/groups.py @@ -31,7 +31,7 @@ 3 *3 C u0 {2,[D,T]} {4,[S,D]} 4 *4 C u0 {3,[S,D]} {5,[D,T]} 5 *5 C u0 {1,[S,D]} {4,[D,T]} -6 *6 H u0 {1,S} +6 *6 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -42,7 +42,7 @@ group = """ 1 *1 C u0 {2,S} -2 *6 H u0 {1,S} +2 *6 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -67,7 +67,7 @@ 3 *3 Cd u0 {2,D} {4,S} 4 *4 Cd u0 {3,S} {5,D} 5 *5 Cd u0 {1,S} {4,D} -6 *6 H u0 {1,S} +6 *6 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -82,7 +82,7 @@ 3 *3 Cd u0 {2,D} {4,S} 4 *4 Cd u0 {3,S} {5,D} 5 *5 Cd u0 {1,S} {4,D} {10,S} -6 *6 H u0 {1,S} +6 *6 [H,Val7] u0 {1,S} 7 Cd u0 {1,S} {8,D} 8 Cd u0 {7,D} {9,S} 9 Cd u0 {8,S} {10,D} @@ -101,7 +101,7 @@ 3 *3 Cd u0 {2,D} {4,S} {7,S} 4 *4 Cd u0 {3,S} {5,D} {10,S} 5 *5 Cd u0 {1,S} {4,D} -6 *6 H u0 {1,S} +6 *6 [H,Val7] u0 {1,S} 7 Cd u0 {3,S} {8,D} 8 Cd u0 {7,D} {9,S} 9 Cd u0 {8,S} {10,D} @@ -120,7 +120,7 @@ 3 *3 Cd u0 {2,D} {4,S} {7,S} 4 *4 Cd u0 {3,S} {5,D} {8,S} 5 *5 Cdd u0 {1,D} {4,D} -6 *6 H u0 {1,S} +6 *6 [H,Val7] u0 {1,S} 7 R u0 {3,S} 8 R u0 {4,S} """, @@ -137,7 +137,7 @@ 3 *3 Cd u0 {2,D} {4,S} {7,S} 4 *4 Cd u0 {3,S} {5,D} {8,S} 5 *5 Cd u0 {1,S} {4,D} {9,S} -6 *6 H u0 {1,S} +6 *6 [H,Val7] u0 {1,S} 7 R u0 {3,S} 8 R u0 {4,S} 9 R u0 {5,S} @@ -155,7 +155,7 @@ 3 *3 Ct u0 {2,T} {4,S} 4 *4 Cd u0 {3,S} {5,D} {7,S} 5 *5 Cd u0 {1,S} {4,D} {8,S} -6 *6 H u0 {1,S} +6 *6 [H,Val7] u0 {1,S} 7 R u0 {4,S} 8 R u0 {5,S} """, @@ -168,8 +168,8 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *6 H u0 {1,S} -3 H u0 {1,S} +2 *6 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -180,7 +180,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *6 H u0 {1,S} +2 *6 [H,Val7] u0 {1,S} 3 C u0 {1,S} """, kinetics = None, @@ -192,9 +192,9 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *6 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +2 *6 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -205,8 +205,8 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *6 H u0 {1,S} -3 H u0 {1,S} +2 *6 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} 4 C u0 {1,S} """, kinetics = None, @@ -218,7 +218,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *6 H u0 {1,S} +2 *6 [H,Val7] u0 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} """, @@ -231,7 +231,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} -2 *6 H u0 {1,S} +2 *6 [H,Val7] u0 {1,S} 3 C u1 {1,S} """, kinetics = None, @@ -243,7 +243,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,D} -2 *6 H u0 {1,S} +2 *6 [H,Val7] u0 {1,S} 3 C u0 {1,D} """, kinetics = None, @@ -255,8 +255,8 @@ group = """ 1 *2 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -267,7 +267,7 @@ group = """ 1 *2 Cd u0 {2,S} {3,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 C u0 {1,S} """, kinetics = None, @@ -313,7 +313,7 @@ group = """ 1 *2 Ct u0 {2,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -335,7 +335,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *6 H u0 {1,S} +2 *6 [H,Val7] u0 {1,S} 3 O u1 {1,S} 4 CO u0 {1,S} """, @@ -348,7 +348,7 @@ group = """ 1 *2 Cd u0 {2,S} {3,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 CO u0 {1,S} """, kinetics = None, @@ -360,8 +360,8 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *6 H u0 {1,S} -3 H u0 {1,S} +2 *6 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} 4 CO u0 {1,S} """, kinetics = None, @@ -397,7 +397,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *6 H u0 {1,S} +2 *6 [H,Val7] u0 {1,S} 3 O u1 {1,S} 4 C u0 {1,S} """, @@ -447,7 +447,7 @@ 3 *3 C u0 {2,[D,T]} {4,[S,D]} 4 *4 C u0 {3,[S,D]} {5,[D,T]} 5 *5 C u0 {1,[S,D]} {4,[D,T]} {7,S} -6 *6 H u0 {1,S} +6 *6 [H,Val7] u0 {1,S} 7 R!H u1 {5,S} """, shortDesc = u"""""", From af78aea33d1cb585e878f0b2cb66a63fec13339a Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:17:17 -0400 Subject: [PATCH 33/45] added `Val7` to Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH groups --- .../Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py index 71989c890a..590b77f5ca 100644 --- a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py @@ -51,7 +51,7 @@ 7 R u0 {2,S} 8 R u0 {1,S} 9 R u0 {3,S} -10 *7 H u0 {6,S} +10 *7 [H,Val7] u0 {6,S} 11 R u0 {4,S} 12 R u0 {4,S} """, From 4695a3497665f7e38505cf3f13e80f56d44828ee Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:19:51 -0400 Subject: [PATCH 34/45] added `Val7` to Intra_RH_Add_Endocyclic groups --- .../Intra_RH_Add_Endocyclic/groups.py | 170 +++++++++--------- 1 file changed, 85 insertions(+), 85 deletions(-) diff --git a/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py index eba8023729..1d83634d26 100644 --- a/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py @@ -45,7 +45,7 @@ group = """ 1 *1 R!H u0 {2,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -56,7 +56,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,[S,D,T,B]} {4,S} 4 *2 C u0 {3,S} {5,D} 5 *3 C u0 {4,D} @@ -70,7 +70,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *2 C u0 {3,S} {5,D} 5 *3 C u0 {4,D} @@ -84,7 +84,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *2 C u0 {3,S} {5,D} 5 *3 C u0 {4,D} @@ -98,7 +98,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *2 C u0 {3,S} {5,D} 5 *3 C u0 {4,D} @@ -112,7 +112,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *2 C u0 {3,S} {5,D} 5 *3 C u0 {4,D} @@ -133,7 +133,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *2 C u0 {4,S} {6,D} @@ -148,7 +148,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,D} 4 *6 R!H u0 {3,D} {5,S} 5 *2 C u0 {4,S} {6,D} @@ -163,7 +163,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *2 C u0 {4,S} {6,D} @@ -178,7 +178,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,S} {4,T} 4 *6 Ct u0 {3,T} {5,S} 5 *2 C u0 {4,S} {6,D} @@ -193,7 +193,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *2 C u0 {4,S} {6,D} @@ -208,7 +208,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,S} {4,B} 4 *6 Cb u0 {3,B} {5,S} 5 *2 C u0 {4,S} {6,D} @@ -223,7 +223,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *2 C u0 {4,S} {6,D} @@ -245,7 +245,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,[S,D,T,B]} {4,S} 4 *6 R!H u0 {3,S} {5,[S,D,T,B]} 5 *7 R!H u0 {4,[S,D,T,B]} {6,S} @@ -261,7 +261,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 R!H u0 {3,S} {5,[S,D,T,B]} 5 *7 R!H u0 {4,[S,D,T,B]} {6,S} @@ -277,7 +277,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[S,D,T,B]} 5 *7 [Cd,Ct,Cb] u0 {4,[S,D,T,B]} {6,S} @@ -293,7 +293,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *7 R!H u0 {4,S} {6,S} @@ -309,7 +309,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,[S,D,T,B]} 5 *7 R!H u0 {4,[S,D,T,B]} {6,S} @@ -325,7 +325,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *7 R!H u0 {4,S} {6,S} @@ -341,7 +341,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} @@ -357,7 +357,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,[S,D,T,B]} 5 *7 R!H u0 {4,[S,D,T,B]} {6,S} @@ -373,7 +373,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *7 R!H u0 {4,S} {6,S} @@ -389,7 +389,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} @@ -405,7 +405,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,[S,D,T,B]} 5 *7 R!H u0 {4,[S,D,T,B]} {6,S} @@ -421,7 +421,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *7 R!H u0 {4,S} {6,S} @@ -437,7 +437,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} @@ -453,7 +453,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} 4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *7 R!H u0 {4,S} {6,S} @@ -469,7 +469,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,S} {4,B} 4 *6 Cbf u0 {3,B} {5,B} 5 *7 Cb u0 {4,B} {6,S} @@ -485,7 +485,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cbf u0 {1,B} {4,B} 4 *6 Cb u0 {3,B} {5,S} 5 *7 R!H u0 {4,S} {6,S} @@ -508,7 +508,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,[S,D,T,B]} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} @@ -525,7 +525,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} @@ -542,7 +542,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,S} @@ -559,7 +559,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} @@ -576,7 +576,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} @@ -593,7 +593,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,S} @@ -610,7 +610,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} @@ -627,7 +627,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} @@ -644,7 +644,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,S} @@ -661,7 +661,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} @@ -678,7 +678,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} @@ -695,7 +695,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,S} @@ -712,7 +712,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} @@ -729,7 +729,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,[S,D,T,B]} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} @@ -746,7 +746,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} @@ -763,7 +763,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} @@ -780,7 +780,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} @@ -797,7 +797,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} @@ -814,7 +814,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} 4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} @@ -831,7 +831,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} 4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *8 R!H u0 {4,S} {6,S} @@ -848,7 +848,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} 4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} @@ -865,7 +865,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cbf u0 {1,B} {4,B} 4 *6 Cb u0 {3,B} {5,S} 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} @@ -882,7 +882,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cbf u0 {1,B} {4,B} 4 *6 Cb u0 {3,B} {5,S} 5 *8 R!H u0 {4,S} {6,S} @@ -899,7 +899,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cbf u0 {1,B} {4,B} 4 *6 Cb u0 {3,B} {5,S} 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} @@ -916,7 +916,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,[S,D,T,B]} {4,S} 4 *6 Cb u0 {3,S} {5,B} 5 *8 Cbf u0 {4,B} {6,B} @@ -933,7 +933,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 Cb u0 {3,S} {5,B} 5 *8 Cbf u0 {4,B} {6,B} @@ -950,7 +950,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 Cb u0 {3,S} {5,B} 5 *8 Cbf u0 {4,B} {6,B} @@ -967,7 +967,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 Cb u0 {3,S} {5,B} 5 *8 Cbf u0 {4,B} {6,B} @@ -984,7 +984,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 Cb u0 {3,S} {5,B} 5 *8 Cbf u0 {4,B} {6,B} @@ -1001,7 +1001,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,S} {4,B} 4 *6 Cbf u0 {3,B} {5,B} 5 *8 Cb u0 {4,B} {6,S} @@ -1019,8 +1019,8 @@ """ 1 *2 C u0 {2,D} 2 *3 C u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +3 [H,Val7] u0 {2,S} +4 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -1033,8 +1033,8 @@ 1 *2 C u0 {2,D} {3,S} 2 *3 C u0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +4 [H,Val7] u0 {2,S} +5 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -1047,8 +1047,8 @@ 1 *2 C u0 {2,D} {3,S} 2 *3 C u0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +4 [H,Val7] u0 {2,S} +5 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -1060,9 +1060,9 @@ """ 1 *2 C u0 {2,D} {3,S} 2 *3 C u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {2,S} +5 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -1073,7 +1073,7 @@ group = """ 1 *1 Cs u0 {2,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -1084,7 +1084,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 [Cs,O,S2s] u0 {1,S} 4 [Cs,O,S2s] u0 {1,S} """, @@ -1097,7 +1097,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 [Cs,O,S2s] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -1110,7 +1110,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -1123,8 +1123,8 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -1135,9 +1135,9 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 [Cs,O,S2s] u0 {1,S} -4 H u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -1148,9 +1148,9 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -1161,7 +1161,7 @@ group = """ 1 *1 O u0 {2,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -1172,7 +1172,7 @@ group = """ 1 *1 Cb u0 {2,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -1183,7 +1183,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 R u0 {1,S} """, kinetics = None, @@ -1195,7 +1195,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 R!H u0 {1,D} """, kinetics = None, @@ -1207,7 +1207,7 @@ group = """ 1 *1 CO u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 O u0 {1,D} """, kinetics = None, @@ -1219,7 +1219,7 @@ group = """ 1 *1 Ct u0 {2,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -1230,7 +1230,7 @@ group = """ 1 *1 CS u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 S u0 {1,D} """, kinetics = None, From afa93a6df748110763792e554c0ff54c731618c0 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:20:10 -0400 Subject: [PATCH 35/45] added `Val7` to Intra_RH_Add_Exocyclic groups --- .../families/Intra_RH_Add_Exocyclic/groups.py | 180 +++++++++--------- 1 file changed, 90 insertions(+), 90 deletions(-) diff --git a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py index 7dbe6609c8..9a4b31ab69 100644 --- a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py @@ -45,7 +45,7 @@ group = """ 1 *1 R!H u0 {2,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -56,7 +56,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,[S,D,T,B]} {4,S} 4 *2 C u0 {3,S} {5,[D,T]} 5 *3 [C,O,S2d] u0 c0 {4,[D,T]} @@ -70,7 +70,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *2 C u0 {3,S} {5,[D,T]} 5 *3 [C,O,S2d] u0 c0 {4,[D,T]} @@ -84,7 +84,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *2 C u0 {3,S} {5,[D,T]} 5 *3 [C,O,S2d] u0 c0 {4,[D,T]} @@ -98,7 +98,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *2 C u0 {3,S} {5,[D,T]} 5 *3 [C,O,S2d] u0 c0 {4,[D,T]} @@ -112,7 +112,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *2 C u0 {3,S} {5,[D,T]} 5 *3 [C,O,S2d] u0 c0 {4,[D,T]} @@ -133,7 +133,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *2 C u0 {4,S} {6,[D,T]} @@ -148,7 +148,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,D} 4 *6 R!H u0 {3,D} {5,S} 5 *2 C u0 {4,S} {6,[D,T]} @@ -163,7 +163,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *2 C u0 {4,S} {6,[D,T]} @@ -178,7 +178,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,S} {4,T} 4 *6 Ct u0 {3,T} {5,S} 5 *2 C u0 {4,S} {6,[D,T]} @@ -193,7 +193,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *2 C u0 {4,S} {6,[D,T]} @@ -208,7 +208,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,S} {4,B} 4 *6 Cb u0 {3,B} {5,S} 5 *2 C u0 {4,S} {6,[D,T]} @@ -223,7 +223,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *2 C u0 {4,S} {6,[D,T]} @@ -245,7 +245,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,[S,D,T,B]} {4,S} 4 *6 R!H u0 {3,S} {5,[S,D,T,B]} 5 *7 R!H u0 {4,[S,D,T,B]} {6,S} @@ -261,7 +261,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 R!H u0 {3,S} {5,[S,D,T,B]} 5 *7 R!H u0 {4,[S,D,T,B]} {6,S} @@ -277,7 +277,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[S,D,T,B]} 5 *7 [Cd,Ct,Cb] u0 {4,[S,D,T,B]} {6,S} @@ -293,7 +293,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *7 R!H u0 {4,S} {6,S} @@ -309,7 +309,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,[S,D,T,B]} 5 *7 R!H u0 {4,[S,D,T,B]} {6,S} @@ -325,7 +325,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *7 R!H u0 {4,S} {6,S} @@ -341,7 +341,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} @@ -357,7 +357,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,[S,D,T,B]} 5 *7 R!H u0 {4,[S,D,T,B]} {6,S} @@ -373,7 +373,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *7 R!H u0 {4,S} {6,S} @@ -389,7 +389,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} @@ -405,7 +405,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,[S,D,T,B]} 5 *7 R!H u0 {4,[S,D,T,B]} {6,S} @@ -421,7 +421,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *7 R!H u0 {4,S} {6,S} @@ -437,7 +437,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} @@ -453,7 +453,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} 4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *7 R!H u0 {4,S} {6,S} @@ -469,7 +469,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,S} {4,B} 4 *6 Cbf u0 {3,B} {5,B} 5 *7 Cb u0 {4,B} {6,S} @@ -485,7 +485,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cbf u0 {1,B} {4,B} 4 *6 Cb u0 {3,B} {5,S} 5 *7 R!H u0 {4,S} {6,S} @@ -508,7 +508,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,[S,D,T,B]} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} @@ -525,7 +525,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} @@ -542,7 +542,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,S} @@ -559,7 +559,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} @@ -576,7 +576,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} @@ -593,7 +593,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,S} @@ -610,7 +610,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} @@ -627,7 +627,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} @@ -644,7 +644,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,S} @@ -661,7 +661,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} @@ -678,7 +678,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} @@ -695,7 +695,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 R!H u0 {4,S} {6,S} @@ -712,7 +712,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 R!H u0 {3,S} {5,S} 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} @@ -729,7 +729,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,[S,D,T,B]} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} @@ -746,7 +746,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} @@ -763,7 +763,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} @@ -780,7 +780,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} @@ -797,7 +797,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} @@ -814,7 +814,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} 4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} @@ -831,7 +831,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} 4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *8 R!H u0 {4,S} {6,S} @@ -848,7 +848,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} 4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} @@ -865,7 +865,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cbf u0 {1,B} {4,B} 4 *6 Cb u0 {3,B} {5,S} 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} @@ -882,7 +882,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cbf u0 {1,B} {4,B} 4 *6 Cb u0 {3,B} {5,S} 5 *8 R!H u0 {4,S} {6,S} @@ -899,7 +899,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cbf u0 {1,B} {4,B} 4 *6 Cb u0 {3,B} {5,S} 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} @@ -916,7 +916,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,[S,D,T,B]} {4,S} 4 *6 Cb u0 {3,S} {5,B} 5 *8 Cbf u0 {4,B} {6,B} @@ -933,7 +933,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 R!H u0 {1,S} {4,S} 4 *6 Cb u0 {3,S} {5,B} 5 *8 Cbf u0 {4,B} {6,B} @@ -950,7 +950,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cd u0 {1,D} {4,S} 4 *6 Cb u0 {3,S} {5,B} 5 *8 Cbf u0 {4,B} {6,B} @@ -967,7 +967,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Ct u0 {1,T} {4,S} 4 *6 Cb u0 {3,S} {5,B} 5 *8 Cbf u0 {4,B} {6,B} @@ -984,7 +984,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,B} {4,S} 4 *6 Cb u0 {3,S} {5,B} 5 *8 Cbf u0 {4,B} {6,B} @@ -1001,7 +1001,7 @@ group = """ 1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 *5 Cb u0 {1,S} {4,B} 4 *6 Cbf u0 {3,B} {5,B} 5 *8 Cb u0 {4,B} {6,S} @@ -1030,8 +1030,8 @@ """ 1 *2 Cd u0 {2,D} 2 *3 Cd u0 c0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +3 [H,Val7] u0 {2,S} +4 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -1044,8 +1044,8 @@ 1 *2 Cd u0 {2,D} {3,S} 2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +4 [H,Val7] u0 {2,S} +5 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -1058,8 +1058,8 @@ 1 *2 Cd u0 {2,D} {3,S} 2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S2s] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +4 [H,Val7] u0 {2,S} +5 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -1071,9 +1071,9 @@ """ 1 *2 Cd u0 {2,D} {3,S} 2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {2,S} +5 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -1096,7 +1096,7 @@ """ 1 *2 Ct u0 {2,T} 2 *3 Ct u0 c0 {1,T} {3,S} -3 H u0 {2,S} +3 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -1143,7 +1143,7 @@ """ 1 *2 CO u0 {2,D} {3,S} 2 *3 O2d u0 p2 c0 {1,D} -3 H u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -1165,7 +1165,7 @@ group = """ 1 *1 Cs u0 {2,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -1176,7 +1176,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 [Cs,O,S2s] u0 {1,S} 4 [Cs,O,S2s] u0 {1,S} """, @@ -1189,7 +1189,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 [Cs,O,S2s] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -1202,7 +1202,7 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -1215,8 +1215,8 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -1227,9 +1227,9 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 [Cs,O,S2s] u0 {1,S} -4 H u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -1240,9 +1240,9 @@ group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -1253,7 +1253,7 @@ group = """ 1 *1 O u0 {2,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -1264,7 +1264,7 @@ group = """ 1 *1 Cb u0 {2,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -1275,7 +1275,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 R u0 {1,S} """, kinetics = None, @@ -1287,8 +1287,8 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -1299,7 +1299,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 [Cs,O,S2s] u0 {1,S} """, kinetics = None, @@ -1311,7 +1311,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, @@ -1323,7 +1323,7 @@ group = """ 1 *1 Cd u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 R!H u0 {1,D} """, kinetics = None, @@ -1335,7 +1335,7 @@ group = """ 1 *1 CO u0 {2,S} {3,D} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} 3 O u0 {1,D} """, kinetics = None, @@ -1347,7 +1347,7 @@ group = """ 1 *1 Ct u0 {2,S} -2 *4 H u0 {1,S} +2 *4 [H,Val7] u0 {1,S} """, kinetics = None, ) From e0333aadc8415ddb11d87f9c5143c65ed595481e Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:22:13 -0400 Subject: [PATCH 36/45] added `Val7` to R_Addition_COm groups --- .../families/R_Addition_COm/groups.py | 118 +++++++++--------- 1 file changed, 59 insertions(+), 59 deletions(-) diff --git a/input/kinetics/families/R_Addition_COm/groups.py b/input/kinetics/families/R_Addition_COm/groups.py index 5166b0b758..f3ba46504d 100644 --- a/input/kinetics/families/R_Addition_COm/groups.py +++ b/input/kinetics/families/R_Addition_COm/groups.py @@ -47,7 +47,7 @@ label = "H_rad", group = """ -1 *2 H u1 +1 *2 [H,Val7] u1 """, kinetics = None, ) @@ -68,7 +68,7 @@ group = """ 1 *2 O u1 {2,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -122,7 +122,7 @@ group = """ 1 *2 S u1 {2,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -189,7 +189,7 @@ """ 1 *2 C u1 {2,D} {3,S} 2 O u0 {1,D} -3 H u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -224,7 +224,7 @@ """ 1 *2 C u1 {2,D} {3,S} 2 S u0 {1,D} -3 H u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -260,7 +260,7 @@ """ 1 *2 C u1 {2,D} {3,S} 2 C u0 {1,D} -3 H u0 {1,S} +3 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -332,9 +332,9 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} """, kinetics = None, ) @@ -345,8 +345,8 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} 4 R!H u0 {1,S} """, kinetics = None, @@ -358,8 +358,8 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, @@ -372,11 +372,11 @@ """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *2 C u1 {1,S} {6,S} {7,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} -7 H u0 {2,S} +3 [H,Val7] u0 {1,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {1,S} +6 [H,Val7] u0 {2,S} +7 [H,Val7] u0 {2,S} """, kinetics = None, ) @@ -389,13 +389,13 @@ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} {6,S} {7,S} {8,S} 3 *2 C u1 {1,S} {9,S} {10,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {3,S} -10 H u0 {3,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {1,S} +6 [H,Val7] u0 {2,S} +7 [H,Val7] u0 {2,S} +8 [H,Val7] u0 {2,S} +9 [H,Val7] u0 {3,S} +10 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -406,8 +406,8 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} 4 Cd u0 {1,S} """, kinetics = None, @@ -419,8 +419,8 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} 4 Ct u0 {1,S} """, kinetics = None, @@ -432,8 +432,8 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} 4 Cb u0 {1,S} """, kinetics = None, @@ -445,8 +445,8 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} 4 CO u0 {1,S} """, kinetics = None, @@ -458,8 +458,8 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} 4 O u0 {1,S} """, kinetics = None, @@ -471,8 +471,8 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} 4 CS u0 {1,S} """, kinetics = None, @@ -484,8 +484,8 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} +2 [H,Val7] u0 {1,S} +3 [H,Val7] u0 {1,S} 4 S u0 {1,S} """, kinetics = None, @@ -497,7 +497,7 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 R!H u0 {1,S} 4 R!H u0 {1,S} """, @@ -510,7 +510,7 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, @@ -525,13 +525,13 @@ 1 Cs u0 {3,S} {4,S} {5,S} {6,S} 2 Cs u0 {3,S} {7,S} {8,S} {9,S} 3 *2 C u1 {1,S} {2,S} {10,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {2,S} -10 H u0 {3,S} +4 [H,Val7] u0 {1,S} +5 [H,Val7] u0 {1,S} +6 [H,Val7] u0 {1,S} +7 [H,Val7] u0 {2,S} +8 [H,Val7] u0 {2,S} +9 [H,Val7] u0 {2,S} +10 [H,Val7] u0 {3,S} """, kinetics = None, ) @@ -542,7 +542,7 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 O u0 {1,S} 4 [Cs,O] u0 {1,S} """, @@ -555,7 +555,7 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 Cs u0 {1,S} 4 O u0 {1,S} """, @@ -568,7 +568,7 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 O u0 {1,S} 4 O u0 {1,S} """, @@ -581,7 +581,7 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 [S,C] u0 {1,S} 4 [Cs,O,S2s] u0 c0 {1,S} """, @@ -594,7 +594,7 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 Cs u0 {1,S} 4 S2s u0 c0 {1,S} """, @@ -607,7 +607,7 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 S u0 {1,S} 4 [O,S2s] u0 c0 {1,S} """, @@ -620,7 +620,7 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cs,O,S2s] u0 c0 {1,S} """, @@ -633,7 +633,7 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 Cs u0 c0 {1,S} """, @@ -646,7 +646,7 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 O u0 c0 {1,S} """, @@ -659,7 +659,7 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 S2s u0 c0 {1,S} """, @@ -672,7 +672,7 @@ group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 [H,Val7] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, From a21405816e7b2ec2780c12e27eb24b9a609d8e70 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:22:34 -0400 Subject: [PATCH 37/45] added R_Addition_COm training reactions --- .../R_Addition_COm/training/dictionary.txt | 24 +++++++++++ .../R_Addition_COm/training/reactions.py | 42 +++++++++++++++++++ 2 files changed, 66 insertions(+) diff --git a/input/kinetics/families/R_Addition_COm/training/dictionary.txt b/input/kinetics/families/R_Addition_COm/training/dictionary.txt index 7b01736532..7dc2c89f33 100644 --- a/input/kinetics/families/R_Addition_COm/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_COm/training/dictionary.txt @@ -220,3 +220,27 @@ multiplicity 2 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {7,S} +C4H5O +multiplicity 2 +1 *3 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 *2 C u0 p0 c0 {3,D} {5,S} {10,S} +5 *1 C u1 p0 c0 {1,D} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C3H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/R_Addition_COm/training/reactions.py b/input/kinetics/families/R_Addition_COm/training/reactions.py index 12fc7a4ecd..cac267f343 100644 --- a/input/kinetics/families/R_Addition_COm/training/reactions.py +++ b/input/kinetics/families/R_Addition_COm/training/reactions.py @@ -531,3 +531,45 @@ """, ) +entry( + index = 15, + label = "C3H3O <=> CO + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(27000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH2CHCO <=> C2H3 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH2CHCO <=> C2H3 + CO +""", +) + +entry( + index = 16, + label = "C4H5O <=> CO + C3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is CH3CHCHCO <=> CH3CHCH + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: CH3CHCHCO <=> CH3CHCH + CO +""", +) + +entry( + index = 17, + label = "C7H5O <=> CO + C6H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.27e+14,'s^-1'), n=0, Ea=(29013,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """The chemkin file reaction is C6H5CO <=> C6H5 + CO""", + longDesc = +""" +Training reaction from kinetics library: 2-BTP +Original entry: C6H5CO <=> C6H5 + CO +""", +) + From c616877369795088cf5d4366c0294fee38c4dee1 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:23:45 -0400 Subject: [PATCH 38/45] created `halogens` set in kinetics recommended families --- input/kinetics/families/recommended.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 20bc28110e..4eb9782c83 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -96,6 +96,15 @@ 'Surface_Adsorption_Dissociative_Double', } +# reaction families for halogen chemistry only +halogens = { + 'Cl_Abstraction', + 'F_Abstraction', + 'Br_Abstraction', + 'Disproportionation-Y', + 'XY_Addition_MultipleBond', +} + # Surface chemistry families that are under development and not yet working well. surface_development = { #'Surface_Adsorption_Double', From d4d17c9ad3e02da75b19767e6a71d79ac421b3cd Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:27:23 -0400 Subject: [PATCH 39/45] added 2-BTP kinetic model from NIST --- .../libraries/2-BTP/full/dictionary.txt | 1813 +++ .../libraries/2-BTP/full/reactions.py | 12711 ++++++++++++++++ .../libraries/2-BTP/seed/dictionary.txt | 1638 ++ .../libraries/2-BTP/seed/reactions.py | 6245 ++++++++ 4 files changed, 22407 insertions(+) create mode 100644 input/kinetics/libraries/2-BTP/full/dictionary.txt create mode 100644 input/kinetics/libraries/2-BTP/full/reactions.py create mode 100644 input/kinetics/libraries/2-BTP/seed/dictionary.txt create mode 100644 input/kinetics/libraries/2-BTP/seed/reactions.py diff --git a/input/kinetics/libraries/2-BTP/full/dictionary.txt b/input/kinetics/libraries/2-BTP/full/dictionary.txt new file mode 100644 index 0000000000..c700e9aff9 --- /dev/null +++ b/input/kinetics/libraries/2-BTP/full/dictionary.txt @@ -0,0 +1,1813 @@ +H +multiplicity 2 +1 H u1 p0 c0 + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CO2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +HCO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CH2O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C +1 C u0 p2 c0 + +CH +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH2 +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HCCO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CH2CO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH2* +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +AR +1 Ar u0 p4 c0 + +CH3OH +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH2OH +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH3O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C3H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C2O +multiplicity 3 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u2 p0 c0 {2,D} + +H2CC +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +HCCOH +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +C4H2 +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +nC4H3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +iC4H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +pC3H4 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +aC3H4 +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CH3CCH2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CHCH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +aC3H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C4H4 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C4H6 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH2CHO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H3CHO +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +nC4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +iC4H5 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CH3CHO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH3CO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH2OCH2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2OCH +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +nC3H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C3H8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C4H81 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H612 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C5H5 +multiplicity 2 +1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C6H6 +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C6H5CH2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C6H5CH3 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +iC4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +cC3H4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +lC5H7 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u1 p0 c0 {2,S} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +iC4H8 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +iC3H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CH3CHOCH2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH2CHCO +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3CH2CHO +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CH3COCH3 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +H2C4O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C6H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {7,S} +6 C u0 p0 c0 {4,T} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +C6H3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {7,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 C u1 p0 c0 {1,D} {8,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {9,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} + +l-C6H4 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} + +o-C6H4 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {6,S} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {3,S} {5,T} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CH2CHCHCHO +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {4,S} {6,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u1 p0 c0 {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C5H6 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +CH3CHCHCO +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u1 p0 c0 {1,D} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C4H6O25 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C2H3CHOCH2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C4H6-2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +C4H6O23 +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +CH3CHCHCHO +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C4H4O +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {9,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +pC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +sC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C4H82 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +iC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H10 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +iC4H10 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +tC4H9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C6H4CH3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +OC6H4CH3 +multiplicity 2 +1 O u1 p2 c0 {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {8,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {8,B} {14,S} +8 C u0 p0 c0 {1,S} {5,B} {7,B} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} + +C6H5CHO +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {4,B} {6,B} {12,S} +8 C u0 p0 c0 {1,D} {2,S} {14,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} + +C6H5CH2OH +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {8,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {6,B} {8,B} {13,S} +8 C u0 p0 c0 {5,B} {7,B} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} + +C6H5OH +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {7,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {9,S} +6 C u0 p0 c0 {5,B} {7,B} {10,S} +7 C u0 p0 c0 {4,B} {6,B} {11,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +C6H5O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {8,S} +4 C u0 p0 c0 {3,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {2,B} {6,B} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} + +HOC6H4CH3 +1 O u0 p2 c0 {4,S} {16,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {3,B} {4,B} {15,S} +6 C u0 p0 c0 {3,B} {8,B} {12,S} +7 C u0 p0 c0 {4,B} {8,B} {14,S} +8 C u0 p0 c0 {6,B} {7,B} {13,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} + +C6H5CO +multiplicity 2 +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {4,B} {6,B} {12,S} +8 C u1 p0 c0 {1,D} {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} + +C6H4O2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {2,D} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {3,S} {7,D} {12,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} + +C5H4O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {2,S} {5,D} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +C5H5O(1,3) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u1 p0 c0 {2,S} {6,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {3,S} {5,D} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C5H5O(2,4) +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C5H4OH +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {3,S} {5,D} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {1,S} + +C5H5OH +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +c-C4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C2H5OH +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H4OH +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CH3CHOH +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CH3CH2O +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +HOC2H4O2 +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +CF3-CHF +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CHF:CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +F +multiplicity 2 +1 F u1 p3 c0 + +CH2F +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +HF +1 F u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CHF +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +CHF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} + +CH2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p1 c0 {1,S} + +CF:O +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u1 p0 c0 {1,S} {2,D} + +CHF:O +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CHF2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +CF2:O +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} + +CF2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p1 c0 {1,S} {2,S} + +CF2CO +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,D} {4,D} + +CH3F +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CF4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CHFCO +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} + +CF3O +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u1 p2 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CH2:CF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2HF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +CH2:CHF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH3-CH2F +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH3-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CH3-CF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CH2:CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH2F-CH2F +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CH2F-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +CHF:CHF[Z] +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CH2F-CF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CHF2-CHF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +CHF2-CF3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {6,S} + +CF2:CF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} + +CH2F-CH2 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH2F-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CHF2-CH2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u1 p0 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CH3-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CHF2-CHF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CH2F-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CF3-CH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} + +CHF2-CF2 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +CF3-CF2 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} + +CF3-CF3 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} + +C2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} + +CHF:CH[Z] +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +CF2:CH +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +CHF:CF[Z] +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + +CF2:CF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u1 p0 c0 {3,S} {4,D} + +CFCO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} + +CF3CO +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,D} {5,S} + +CF3CHO +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,D} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CF3COF +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {5,D} {6,S} + +F2 +1 F u0 p3 c0 {2,S} +2 F u0 p3 c0 {1,S} + +HBR +1 Br u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +BR +multiplicity 2 +1 Br u1 p3 c0 + +BR2 +1 Br u0 p3 c0 {2,S} +2 Br u0 p3 c0 {1,S} + +CH3BR +1 Br u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H3BR +1 Br u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H5BR +1 Br u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CF3BR +1 Br u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +BRO +multiplicity 2 +1 Br u0 p3 c0 {2,S} +2 O u1 p2 c0 {1,S} + +BROH +1 Br u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +CH2BR +multiplicity 2 +1 Br u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CF3CCH +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {7,S} +7 H u0 p0 c0 {6,S} + +BTP +1 Br u0 p3 c0 {6,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +CF3CCH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u1 p0 c0 {4,S} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CF3CHCH2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} + +CF3CHBRCH2 +multiplicity 2 +1 Br u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 C u1 p0 c0 {5,S} {9,S} {10,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} + +CF3CBRCH +multiplicity 2 +1 Br u0 p3 c0 {6,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u1 p0 c0 {6,D} {8,S} +8 H u0 p0 c0 {7,S} + +CF3COCH3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,D} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/libraries/2-BTP/full/reactions.py b/input/kinetics/libraries/2-BTP/full/reactions.py new file mode 100644 index 0000000000..26a1d3e9b7 --- /dev/null +++ b/input/kinetics/libraries/2-BTP/full/reactions.py @@ -0,0 +1,12711 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2-BTP/full" +shortDesc = "2-BTP" +longDesc = """ +Burgess, D. R., Babushok, V. I., Linteris, G. T., & Manion, J. A. (2015). +A Chemical Kinetic Mechanism for 2-Bromo-3,3,3-trifluoropropene (2-BTP) Flame Inhibition. +International Journal of Chemical Kinetics, 47(9), 533?563. https://doi.org/10.1002/kin.20923 +Obtained from https://onlinelibrary.wiley.com/doi/full/10.1002/kin.20923 +""" +autoGenerated=False +entry( + index = 0, + label = "H + O2 <=> O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.203e+16,'cm^3/(mol*s)'), n=-0.671, Ea=(17041,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + O2 <=> O + OH""", +) + +entry( + index = 1, + label = "O + H2 <=> H + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(45890,'cm^3/(mol*s)'), n=2.7, Ea=(6260,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is O + H2 <=> H + OH""", +) + +entry( + index = 2, + label = "OH + H2 <=> H + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.734e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OH + H2 <=> H + H2O""", +) + +entry( + index = 3, + label = "OH + OH <=> O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(39730,'cm^3/(mol*s)'), n=2.4, Ea=(-2110,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OH + OH <=> O + H2O""", +) + +entry( + index = 4, + label = "H + H <=> H2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.78e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 0.0, '[Ar]': 0.63, '[H][H]': 0.0}), + shortDesc = """The chemkin file reaction is H + H <=> H2""", +) + +entry( + index = 5, + label = "H + H + H2 <=> H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + H + H2 <=> H2 + H2""", +) + +entry( + index = 6, + label = "H + H + H2O <=> H2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.624e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + H + H2O <=> H2 + H2O""", +) + +entry( + index = 7, + label = "H + H + CO2 <=> H2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", +) + +entry( + index = 8, + label = "H + OH <=> H2O", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.1e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 6.3, 'O=C=O': 3.6, '[Ar]': 0.38, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + OH <=> H2O""", +) + +entry( + index = 9, + label = "O + H <=> OH", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.428e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is O + H <=> OH""", +) + +entry( + index = 10, + label = "O + O <=> O2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 15.4, 'O=C=O': 3.6, '[Ar]': 0.83, '[C-]#[O+]': 1.75, '[H][H]': 2.4}), + shortDesc = """The chemkin file reaction is O + O <=> O2""", +) + +entry( + index = 11, + label = "H + O2 <=> HO2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.139e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.594e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={'O': 11.89, 'O=C=O': 2.18, '[Ar]': 0.4, '[C-]#[O+]': 1.09, '[O][O]': 0.85}), + shortDesc = """The chemkin file reaction is H + O2 <=> HO2""", +) + +entry( + index = 12, + label = "H2 + O2 <=> HO2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(591600,'cm^3/(mol*s)'), n=2.433, Ea=(53502,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2 + O2 <=> HO2 + H""", +) + +entry( + index = 13, + label = "OH + OH <=> H2O2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.11e+14,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.01e+17,'cm^6/(mol^2*s)'), n=-0.584, Ea=(-2293,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={'O': 6.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is OH + OH <=> H2O2""", +) + +entry( + index = 14, + label = "HO2 + H <=> O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + H <=> O + H2O""", +) + +entry( + index = 15, + label = "HO2 + H <=> OH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.743e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + H <=> OH + OH""", +) + +entry( + index = 16, + label = "HO2 + O <=> OH + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + O <=> OH + O2""", +) + +entry( + index = 17, + label = "HO2 + HO2 <=> O2 + H2O2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.658e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", +) + +entry( + index = 18, + label = "OH + HO2 <=> H2O + O2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.41e+18,'cm^3/(mol*s)'), n=-1.76, Ea=(60,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+85,'cm^3/(mol*s)'), n=-22.3, Ea=(26900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.074e+71,'cm^3/(mol*s)'), n=-16.72, Ea=(32900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=2, Ea=(40000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+136,'cm^3/(mol*s)'), n=-40, Ea=(34800,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is OH + HO2 <=> H2O + O2""", +) + +entry( + index = 19, + label = "H2O2 + H <=> HO2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.05e+06,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2O2 + H <=> HO2 + H2""", +) + +entry( + index = 20, + label = "H2O2 + H <=> OH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2O2 + H <=> OH + H2O""", +) + +entry( + index = 21, + label = "H2O2 + O <=> OH + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2O2 + O <=> OH + HO2""", +) + +entry( + index = 22, + label = "H2O2 + OH <=> HO2 + H2O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.67e+41,'cm^3/(mol*s)'), n=-7, Ea=(37600,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is H2O2 + OH <=> HO2 + H2O""", +) + +entry( + index = 23, + label = "CO + O <=> CO2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.173e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CO + O <=> CO2""", +) + +entry( + index = 24, + label = "CO + OH <=> CO2 + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(58720,'cm^3/(mol*s)'), n=2.053, Ea=(-355.67,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(331.83,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CO + OH <=> CO2 + H""", +) + +entry( + index = 25, + label = "CO + O2 <=> CO2 + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CO + O2 <=> CO2 + O""", +) + +entry( + index = 26, + label = "CO + HO2 <=> CO2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17942.6,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CO + HO2 <=> CO2 + OH""", +) + +entry( + index = 27, + label = "HCO + H <=> CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.592e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + H <=> CO + H2""", +) + +entry( + index = 28, + label = "HCO + O <=> CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + O <=> CO + OH""", +) + +entry( + index = 29, + label = "HCO + O <=> CO2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + O <=> CO2 + H""", +) + +entry( + index = 30, + label = "HCO + OH <=> CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + OH <=> CO + H2O""", +) + +entry( + index = 31, + label = "HCO <=> CO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.74e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 3.6, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is HCO <=> CO + H""", +) + +entry( + index = 32, + label = "HCO + H2O <=> CO + H + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.122e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + H2O <=> CO + H + H2O""", +) + +entry( + index = 33, + label = "HCO + O2 <=> CO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.408e+10,'cm^3/(mol*s)'), n=0.807, Ea=(-727,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + O2 <=> CO + HO2""", +) + +entry( + index = 34, + label = "CO + H2 <=> CH2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CO + H2 <=> CH2O""", +) + +entry( + index = 35, + label = "C + OH <=> CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C + OH <=> CO + H""", +) + +entry( + index = 36, + label = "C + O2 <=> CO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C + O2 <=> CO + O""", +) + +entry( + index = 37, + label = "CH + H <=> C + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + H <=> C + H2""", +) + +entry( + index = 38, + label = "CH + O <=> CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + O <=> CO + H""", +) + +entry( + index = 39, + label = "CH + OH <=> HCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + OH <=> HCO + H""", +) + +entry( + index = 40, + label = "CH + H2 <=> CH2 + H", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(1.107e+08,'cm^3/(mol*s)'), n=1.79, Ea=(1670,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + H2 <=> CH2 + H""", +) + +entry( + index = 41, + label = "CH + H2O <=> CH2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + H2O <=> CH2O + H""", +) + +entry( + index = 42, + label = "CH + O2 <=> HCO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + O2 <=> HCO + O""", +) + +entry( + index = 43, + label = "CH + CO <=> HCCO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH + CO <=> HCCO""", +) + +entry( + index = 44, + label = "CH + CO2 <=> HCO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.4e+12,'cm^3/(mol*s)'), n=0, Ea=(690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + CO2 <=> HCO + CO""", +) + +entry( + index = 45, + label = "HCO + H <=> CH2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is HCO + H <=> CH2O""", +) + +entry( + index = 46, + label = "CH2 + H <=> CH3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1230,'cal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(1995,'K'), T2=(5590,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2 + H <=> CH3""", +) + +entry( + index = 47, + label = "CH2 + O <=> HCO + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2 + O <=> HCO + H""", +) + +entry( + index = 48, + label = "CH2 + OH <=> CH2O + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2 + OH <=> CH2O + H""", +) + +entry( + index = 49, + label = "CH2 + OH <=> CH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + OH <=> CH + H2O""", +) + +entry( + index = 50, + label = "CH2 + H2 <=> H + CH3", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2 + H2 <=> H + CH3""", +) + +entry( + index = 51, + label = "CH2 + O2 <=> HCO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + O2 <=> HCO + OH""", +) + +entry( + index = 52, + label = "CH2 + O2 <=> CO2 + H + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + O2 <=> CO2 + H + H""", +) + +entry( + index = 53, + label = "CH2 + HO2 <=> CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + HO2 <=> CH2O + OH""", +) + +entry( + index = 54, + label = "CH2 + C <=> C2H + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + C <=> C2H + H""", +) + +entry( + index = 55, + label = "CH2 + CO <=> CH2CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2 + CO <=> CH2CO""", +) + +entry( + index = 56, + label = "CH2 + CH <=> C2H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + CH <=> C2H2 + H""", +) + +entry( + index = 57, + label = "CH2 + CH2 <=> C2H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + CH2 <=> C2H2 + H2""", +) + +entry( + index = 58, + label = "CH2* + N2 <=> CH2 + N2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + N2 <=> CH2 + N2""", +) + +entry( + index = 59, + label = "CH2* + AR <=> CH2 + AR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + AR <=> CH2 + AR""", +) + +entry( + index = 60, + label = "CH2* + H <=> CH + H2", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + H <=> CH + H2""", +) + +entry( + index = 61, + label = "CH2* + O <=> CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + O <=> CO + H2""", +) + +entry( + index = 62, + label = "CH2* + O2 <=> H + OH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + O2 <=> H + OH + CO""", +) + +entry( + index = 63, + label = "CH2* + O2 <=> CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + O2 <=> CO + H2O""", +) + +entry( + index = 64, + label = "CH2* + H2O <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.1507, T3=(134,'K'), T1=(2383,'K'), T2=(7265,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2* + H2O <=> CH3OH""", +) + +entry( + index = 65, + label = "CH2* + H2O <=> CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + H2O <=> CH2 + H2O""", +) + +entry( + index = 66, + label = "CH2* + CO <=> CH2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CO <=> CH2 + CO""", +) + +entry( + index = 67, + label = "CH2* + CO2 <=> CH2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CO2 <=> CH2 + CO2""", +) + +entry( + index = 68, + label = "CH2* + CO2 <=> CH2O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CO2 <=> CH2O + CO""", +) + +entry( + index = 69, + label = "CH2O + H <=> CH2OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2O + H <=> CH2OH""", +) + +entry( + index = 70, + label = "CH2O + H <=> CH3O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2O + H <=> CH3O""", +) + +entry( + index = 71, + label = "CH2O + H <=> HCO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=1.05, Ea=(3275,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + H <=> HCO + H2""", +) + +entry( + index = 72, + label = "CH2O + O <=> HCO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + O <=> HCO + OH""", +) + +entry( + index = 73, + label = "CH2O + OH <=> HCO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.86e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + OH <=> HCO + H2O""", +) + +entry( + index = 74, + label = "CH2O + O2 <=> HCO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + O2 <=> HCO + HO2""", +) + +entry( + index = 75, + label = "CH2O + HO2 <=> HCO + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(41100,'cm^3/(mol*s)'), n=2.5, Ea=(10205,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + HO2 <=> HCO + H2O2""", +) + +entry( + index = 76, + label = "CH2O + CH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CH <=> CH2CO + H""", +) + +entry( + index = 77, + label = "CH3 + H <=> CH4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.175e+15,'cm^3/(mol*s)'), n=-0.63, Ea=(383,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.193e+32,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + H <=> CH4""", +) + +entry( + index = 78, + label = "CH3 + O <=> CH2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.43e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + O <=> CH2O + H""", +) + +entry( + index = 79, + label = "CH3 + OH <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.2105, T3=(83.5,'K'), T1=(5398,'K'), T2=(8370,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + OH <=> CH3OH""", +) + +entry( + index = 80, + label = "CH3 + OH <=> CH2 + H2O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH3 + OH <=> CH2 + H2O""", +) + +entry( + index = 81, + label = "CH3 + O2 <=> O + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.083e+13,'cm^3/(mol*s)'), n=0, Ea=(28800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + O2 <=> O + CH3O""", +) + +entry( + index = 82, + label = "CH3 + O2 <=> OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + O2 <=> OH + CH2O""", +) + +entry( + index = 83, + label = "CH3 + HO2 <=> CH4 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH4 + O2""", +) + +entry( + index = 84, + label = "CH3 + HO2 <=> CH3O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.411e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH3O + OH""", +) + +entry( + index = 85, + label = "CH3 + H2O2 <=> CH4 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(24500,'cm^3/(mol*s)'), n=2.47, Ea=(5180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + H2O2 <=> CH4 + HO2""", +) + +entry( + index = 86, + label = "CH3 + C <=> C2H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + C <=> C2H2 + H""", +) + +entry( + index = 87, + label = "CH3 + CH <=> C2H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH <=> C2H3 + H""", +) + +entry( + index = 88, + label = "CH3 + HCO <=> CH4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.48e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + HCO <=> CH4 + CO""", +) + +entry( + index = 89, + label = "CH3 + CH2O <=> CH4 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2O <=> CH4 + HCO""", +) + +entry( + index = 90, + label = "CH3 + CH2 <=> C2H4 + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH3 + CH2 <=> C2H4 + H""", +) + +entry( + index = 91, + label = "CH3 + CH3 <=> C2H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.24e+16,'cm^3/(mol*s)'), n=-0.97, Ea=(620,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.54e+50,'cm^6/(mol^2*s)'), n=-9.67, Ea=(6220,'cal/mol'), T0=(1,'K')), alpha=0.5325, T3=(151,'K'), T1=(1038,'K'), T2=(4970,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + CH3 <=> C2H6""", +) + +entry( + index = 92, + label = "CH3 + CH3 <=> H + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.408e+13,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH3 <=> H + C2H5""", +) + +entry( + index = 93, + label = "CH3 + HCCO <=> C2H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + HCCO <=> C2H4 + CO""", +) + +entry( + index = 94, + label = "CH3 + C2H <=> C3H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + C2H <=> C3H3 + H""", +) + +entry( + index = 95, + label = "CH3O + H <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.6e+28,'cm^6/(mol^2*s)'), n=-4, Ea=(3025,'cal/mol'), T0=(1,'K')), alpha=0.8902, T3=(144,'K'), T1=(2838,'K'), T2=(45569,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH3OH""", +) + +entry( + index = 96, + label = "CH3O + H <=> CH2OH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH2OH + H""", +) + +entry( + index = 97, + label = "CH3O + H <=> CH2O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH2O + H2""", +) + +entry( + index = 98, + label = "CH3O + H <=> CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH3 + OH""", +) + +entry( + index = 99, + label = "CH3O + H <=> CH2* + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH2* + H2O""", +) + +entry( + index = 100, + label = "CH3O + O <=> CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + O <=> CH2O + OH""", +) + +entry( + index = 101, + label = "CH3O + OH <=> CH2O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + OH <=> CH2O + H2O""", +) + +entry( + index = 102, + label = "CH3O + O2 <=> CH2O + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3530,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + O2 <=> CH2O + HO2""", +) + +entry( + index = 103, + label = "CH2OH + H <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+31,'cm^6/(mol^2*s)'), n=-4.8, Ea=(3300,'cal/mol'), T0=(1,'K')), alpha=0.7679, T3=(338,'K'), T1=(1812,'K'), T2=(5081,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2OH + H <=> CH3OH""", +) + +entry( + index = 104, + label = "CH2OH + H <=> CH2O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OH + H <=> CH2O + H2""", +) + +entry( + index = 105, + label = "CH2OH + H <=> CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OH + H <=> CH3 + OH""", +) + +entry( + index = 106, + label = "CH2OH + H <=> CH2* + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OH + H <=> CH2* + H2O""", +) + +entry( + index = 107, + label = "CH2OH + O <=> CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OH + O <=> CH2O + OH""", +) + +entry( + index = 108, + label = "CH2OH + OH <=> CH2O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OH + OH <=> CH2O + H2O""", +) + +entry( + index = 109, + label = "CH2OH + O2 <=> CH2O + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OH + O2 <=> CH2O + HO2""", +) + +entry( + index = 110, + label = "CH4 + H <=> CH3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10840,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + H <=> CH3 + H2""", +) + +entry( + index = 111, + label = "CH4 + O <=> CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + O <=> CH3 + OH""", +) + +entry( + index = 112, + label = "CH4 + OH <=> CH3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3120,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + OH <=> CH3 + H2O""", +) + +entry( + index = 113, + label = "CH4 + CH <=> C2H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + CH <=> C2H4 + H""", +) + +entry( + index = 114, + label = "CH4 + CH2 <=> CH3 + CH3", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH4 + CH2 <=> CH3 + CH3""", +) + +entry( + index = 115, + label = "CH4 + C2H <=> C2H2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + C2H <=> C2H2 + CH3""", +) + +entry( + index = 116, + label = "CH3OH + H <=> CH2OH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + H <=> CH2OH + H2""", +) + +entry( + index = 117, + label = "CH3OH + H <=> CH3O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.2e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + H <=> CH3O + H2""", +) + +entry( + index = 118, + label = "CH3OH + O <=> CH2OH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + O <=> CH2OH + OH""", +) + +entry( + index = 119, + label = "CH3OH + O <=> CH3O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.5, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + O <=> CH3O + OH""", +) + +entry( + index = 120, + label = "CH3OH + OH <=> CH2OH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.44e+06,'cm^3/(mol*s)'), n=2, Ea=(-840,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + OH <=> CH2OH + H2O""", +) + +entry( + index = 121, + label = "CH3OH + OH <=> CH3O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.3e+06,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + OH <=> CH3O + H2O""", +) + +entry( + index = 122, + label = "CH3OH + CH3 <=> CH2OH + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CH3 <=> CH2OH + CH4""", +) + +entry( + index = 123, + label = "CH3OH + CH3 <=> CH3O + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CH3 <=> CH3O + CH4""", +) + +entry( + index = 124, + label = "C2H + H <=> C2H2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H + H <=> C2H2""", +) + +entry( + index = 125, + label = "C2H + O <=> CH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H + O <=> CH + CO""", +) + +entry( + index = 126, + label = "C2H + OH <=> H + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H + OH <=> H + HCCO""", +) + +entry( + index = 127, + label = "C2H + O2 <=> HCO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H + O2 <=> HCO + CO""", +) + +entry( + index = 128, + label = "C2H + H2 <=> H + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(490000,'cm^3/(mol*s)'), n=2.5, Ea=(560,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H + H2 <=> H + C2H2""", +) + +entry( + index = 129, + label = "C2O + H <=> CH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2O + H <=> CH + CO""", +) + +entry( + index = 130, + label = "C2O + O <=> CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2O + O <=> CO + CO""", +) + +entry( + index = 131, + label = "C2O + OH <=> CO + CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2O + OH <=> CO + CO + H""", +) + +entry( + index = 132, + label = "C2O + O2 <=> CO + CO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2O + O2 <=> CO + CO + O""", +) + +entry( + index = 133, + label = "HCCO + H <=> CH2* + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + H <=> CH2* + CO""", +) + +entry( + index = 134, + label = "HCCO + O <=> H + CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + O <=> H + CO + CO""", +) + +entry( + index = 135, + label = "HCCO + O2 <=> OH + CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + O2 <=> OH + CO + CO""", +) + +entry( + index = 136, + label = "HCCO + CH <=> C2H2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + CH <=> C2H2 + CO""", +) + +entry( + index = 137, + label = "HCCO + CH2 <=> C2H3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + CH2 <=> C2H3 + CO""", +) + +entry( + index = 138, + label = "HCCO + HCCO <=> C2H2 + CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + HCCO <=> C2H2 + CO + CO""", +) + +entry( + index = 139, + label = "HCCO + OH <=> C2O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + OH <=> C2O + H2O""", +) + +entry( + index = 140, + label = "C2H2 <=> H2CC", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.091e+15,'s^-1'), n=-0.52, Ea=(50750,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.341e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H2 <=> H2CC""", +) + +entry( + index = 141, + label = "C2H3 <=> C2H2 + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.573e+08,'s^-1'), n=1.62, Ea=(37048.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.71e+27,'cm^3/(mol*s)'), n=-3.4, Ea=(35798.7,'cal/mol'), T0=(1,'K')), alpha=1.9816, T3=(5383.7,'K'), T1=(4.29,'K'), T2=(-0.08,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H3 <=> C2H2 + H""", +) + +entry( + index = 142, + label = "C2H2 + O <=> C2H + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.41, Ea=(28950,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + O <=> C2H + OH""", +) + +entry( + index = 143, + label = "C2H2 + O <=> CH2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.08e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + O <=> CH2 + CO""", +) + +entry( + index = 144, + label = "C2H2 + O <=> HCCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.632e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + O <=> HCCO + H""", +) + +entry( + index = 145, + label = "C2H2 + OH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH2CO + H""", +) + +entry( + index = 146, + label = "C2H2 + OH <=> HCCOH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + OH <=> HCCOH + H""", +) + +entry( + index = 147, + label = "C2H2 + OH <=> C2H + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.37e+07,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + OH <=> C2H + H2O""", +) + +entry( + index = 148, + label = "C2H2 + OH <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH3 + CO""", +) + +entry( + index = 149, + label = "C2H2 + HCO <=> C2H3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + HCO <=> C2H3 + CO""", +) + +entry( + index = 150, + label = "C2H2 + CH2 <=> C3H3 + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is C2H2 + CH2 <=> C3H3 + H""", +) + +entry( + index = 151, + label = "C2H2 + C2H <=> C4H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + C2H <=> C4H2 + H""", +) + +entry( + index = 152, + label = "C2H2 + C2H <=> nC4H3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H2 + C2H <=> nC4H3""", +) + +entry( + index = 153, + label = "C2H2 + C2H <=> iC4H3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H2 + C2H <=> iC4H3""", +) + +entry( + index = 154, + label = "C2H2 + HCCO <=> C3H3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + HCCO <=> C3H3 + CO""", +) + +entry( + index = 155, + label = "C2H2 + CH3 <=> pC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+09,'cm^3/(mol*s)'), n=1.1, Ea=(13644,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> pC3H4 + H""", +) + +entry( + index = 156, + label = "C2H2 + CH3 <=> aC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.14e+09,'cm^3/(mol*s)'), n=0.86, Ea=(22153,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> aC3H4 + H""", +) + +entry( + index = 157, + label = "C2H2 + CH3 <=> CH3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> CH3CCH2""", +) + +entry( + index = 158, + label = "C2H2 + CH3 <=> CH3CHCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+35,'cm^3/(mol*s)'), n=-7.76, Ea=(13300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> CH3CHCH""", +) + +entry( + index = 159, + label = "C2H2 + CH3 <=> aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35730,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> aC3H5""", +) + +entry( + index = 160, + label = "H2CC + H <=> C2H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2CC + H <=> C2H2 + H""", +) + +entry( + index = 161, + label = "H2CC + OH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2CC + OH <=> CH2CO + H""", +) + +entry( + index = 162, + label = "H2CC + O2 <=> HCO + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.947e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2CC + O2 <=> HCO + HCO""", +) + +entry( + index = 163, + label = "H2CC + C2H2 <=> C4H4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.055, Ea=(-2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+60,'cm^6/(mol^2*s)'), n=-12.599, Ea=(7417,'cal/mol'), T0=(1,'K')), alpha=0.98, T3=(56,'K'), T1=(580,'K'), T2=(4164,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H2CC + C2H2 <=> C4H4""", +) + +entry( + index = 164, + label = "H2CC + C2H4 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2CC + C2H4 <=> C4H6""", +) + +entry( + index = 165, + label = "CH2CO + H <=> CH2CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=-0.06, Ea=(8500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+41,'cm^6/(mol^2*s)'), n=-7.64, Ea=(11900,'cal/mol'), T0=(1,'K')), alpha=0.337, T3=(1707,'K'), T1=(3200,'K'), T2=(4131,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2CO + H <=> CH2CHO""", +) + +entry( + index = 166, + label = "CH2CO + H <=> HCCO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + H <=> HCCO + H2""", +) + +entry( + index = 167, + label = "CH2CO + H <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.43, Ea=(2690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + H <=> CH3 + CO""", +) + +entry( + index = 168, + label = "CH2CO + O <=> HCCO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + O <=> HCCO + OH""", +) + +entry( + index = 169, + label = "CH2CO + O <=> CH2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + O <=> CH2 + CO2""", +) + +entry( + index = 170, + label = "CH2CO + OH <=> HCCO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + OH <=> HCCO + H2O""", +) + +entry( + index = 171, + label = "HCCOH + H <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCOH + H <=> CH2CO + H""", +) + +entry( + index = 172, + label = "C2H3 + H <=> C2H4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H3 + H <=> C2H4""", +) + +entry( + index = 173, + label = "C2H3 + H <=> C2H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.928e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + H <=> C2H2 + H2""", +) + +entry( + index = 174, + label = "C2H3 + H <=> H2CC + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + H <=> H2CC + H2""", +) + +entry( + index = 175, + label = "C2H3 + O <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O <=> CH2CO + H""", +) + +entry( + index = 176, + label = "C2H3 + O <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O <=> CH3 + CO""", +) + +entry( + index = 177, + label = "C2H3 + OH <=> C2H2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + OH <=> C2H2 + H2O""", +) + +entry( + index = 178, + label = "C2H3 + O2 <=> C2H2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.34e+06,'cm^3/(mol*s)'), n=1.61, Ea=(-383.4,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O2 <=> C2H2 + HO2""", +) + +entry( + index = 179, + label = "C2H3 + O2 <=> CH2CHO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.803e+10,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O2 <=> CH2CHO + O""", +) + +entry( + index = 180, + label = "C2H3 + O2 <=> HCO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.031e+17,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O2 <=> HCO + CH2O""", +) + +entry( + index = 181, + label = "C2H3 + HO2 <=> CH2CHO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + HO2 <=> CH2CHO + OH""", +) + +entry( + index = 182, + label = "C2H3 + H2O2 <=> C2H4 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + H2O2 <=> C2H4 + HO2""", +) + +entry( + index = 183, + label = "C2H3 + HCO <=> C2H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + HCO <=> C2H4 + CO""", +) + +entry( + index = 184, + label = "C2H3 + HCO <=> C2H3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + HCO <=> C2H3CHO""", +) + +entry( + index = 185, + label = "C2H3 + CH3 <=> C2H2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.92e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> C2H2 + CH4""", +) + +entry( + index = 186, + label = "C2H3 + CH3 <=> C3H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(10139.8,'K'), efficiencies={'C': 2.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> C3H6""", +) + +entry( + index = 187, + label = "C2H3 + CH3 <=> aC3H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(18618,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> aC3H5 + H""", +) + +entry( + index = 188, + label = "C2H3 + C2H2 <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> C4H4 + H""", +) + +entry( + index = 189, + label = "C2H3 + C2H2 <=> nC4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.3e+38,'cm^3/(mol*s)'), n=-8.76, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> nC4H5""", +) + +entry( + index = 190, + label = "C2H3 + C2H2 <=> iC4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+46,'cm^3/(mol*s)'), n=-10.98, Ea=(18600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> iC4H5""", +) + +entry( + index = 191, + label = "C2H3 + C2H3 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+42,'cm^3/(mol*s)'), n=-8.84, Ea=(12483,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> C4H6""", +) + +entry( + index = 192, + label = "C2H3 + C2H3 <=> iC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+22,'cm^3/(mol*s)'), n=-2.44, Ea=(13654,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> iC4H5 + H""", +) + +entry( + index = 193, + label = "C2H3 + C2H3 <=> nC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15361,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> nC4H5 + H""", +) + +entry( + index = 194, + label = "C2H3 + C2H3 <=> C2H2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> C2H2 + C2H4""", +) + +entry( + index = 195, + label = "CH2CHO <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.8e+41,'s^-1'), n=-9.147, Ea=(46900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO <=> CH3 + CO""", +) + +entry( + index = 196, + label = "CH2CHO + H <=> CH3CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.2e+39,'cm^6/(mol^2*s)'), n=-7.297, Ea=(4700,'cal/mol'), T0=(1,'K')), alpha=0.55, T3=(8900,'K'), T1=(4350,'K'), T2=(7244,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3CHO""", +) + +entry( + index = 197, + label = "CH2CHO + H <=> CH3CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3CO + H""", +) + +entry( + index = 198, + label = "CH2CHO + H <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3 + HCO""", +) + +entry( + index = 199, + label = "CH2CHO + H <=> CH2CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH2CO + H2""", +) + +entry( + index = 200, + label = "CH2CHO + O <=> CH2CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + O <=> CH2CO + OH""", +) + +entry( + index = 201, + label = "CH2CHO + OH <=> CH2CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + OH <=> CH2CO + H2O""", +) + +entry( + index = 202, + label = "CH2CHO + O2 <=> CH2CO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> CH2CO + HO2""", +) + +entry( + index = 203, + label = "CH2CHO + O2 <=> CH2O + CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> CH2O + CO + OH""", +) + +entry( + index = 204, + label = "CH3 + CO <=> CH3CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.85e+07,'cm^3/(mol*s)'), n=1.65, Ea=(6150,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.8e+30,'cm^6/(mol^2*s)'), n=-5.395, Ea=(8600,'cal/mol'), T0=(1,'K')), alpha=0.258, T3=(598,'K'), T1=(21002,'K'), T2=(1773,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + CO <=> CH3CO""", +) + +entry( + index = 205, + label = "CH3CO + H <=> CH3CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5500,'cal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5132,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3CO + H <=> CH3CHO""", +) + +entry( + index = 206, + label = "CH3CO + H <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + H <=> CH3 + HCO""", +) + +entry( + index = 207, + label = "CH3CO + O <=> CH2CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + O <=> CH2CO + OH""", +) + +entry( + index = 208, + label = "CH3CO + O <=> CH3 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + O <=> CH3 + CO2""", +) + +entry( + index = 209, + label = "CH3CO + OH <=> CH2CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + OH <=> CH2CO + H2O""", +) + +entry( + index = 210, + label = "CH3CO + OH <=> CH3 + CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + OH <=> CH3 + CO + OH""", +) + +entry( + index = 211, + label = "CH3CO + HO2 <=> CH3 + CO2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + HO2 <=> CH3 + CO2 + OH""", +) + +entry( + index = 212, + label = "CH3CO + H2O2 <=> CH3CHO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + H2O2 <=> CH3CHO + HO2""", +) + +entry( + index = 213, + label = "CH3 + HCO <=> CH3CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+48,'cm^6/(mol^2*s)'), n=-9.588, Ea=(5100,'cal/mol'), T0=(1,'K')), alpha=0.6173, T3=(13.08,'K'), T1=(2078,'K'), T2=(5093,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + HCO <=> CH3CHO""", +) + +entry( + index = 214, + label = "CH3CHO + H <=> CH3CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + H <=> CH3CO + H2""", +) + +entry( + index = 215, + label = "CH3CHO + H <=> CH4 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + H <=> CH4 + HCO""", +) + +entry( + index = 216, + label = "CH3CHO + O <=> CH3CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + O <=> CH3CO + OH""", +) + +entry( + index = 217, + label = "CH3CHO + OH <=> CH3CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + OH <=> CH3CO + H2O""", +) + +entry( + index = 218, + label = "CH3CHO + CH3 <=> CH3CO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + CH3 <=> CH3CO + CH4""", +) + +entry( + index = 219, + label = "CH3CHO + HCO <=> CO + HCO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + HCO <=> CO + HCO + CH4""", +) + +entry( + index = 220, + label = "CH3CHO + O2 <=> CH3CO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(39100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + O2 <=> CH3CO + HO2""", +) + +entry( + index = 221, + label = "CH2OCH2 <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH3 + HCO""", +) + +entry( + index = 222, + label = "CH2OCH2 <=> CH3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH3CHO""", +) + +entry( + index = 223, + label = "CH2OCH2 <=> CH4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH4 + CO""", +) + +entry( + index = 224, + label = "CH2OCH2 + H <=> CH2OCH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> CH2OCH + H2""", +) + +entry( + index = 225, + label = "CH2OCH2 + H <=> C2H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> C2H3 + H2O""", +) + +entry( + index = 226, + label = "CH2OCH2 + H <=> C2H4 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.51e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> C2H4 + OH""", +) + +entry( + index = 227, + label = "CH2OCH2 + O <=> CH2OCH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.91e+12,'cm^3/(mol*s)'), n=0, Ea=(5250,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 + O <=> CH2OCH + OH""", +) + +entry( + index = 228, + label = "CH2OCH2 + OH <=> CH2OCH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.78e+13,'cm^3/(mol*s)'), n=0, Ea=(3610,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 + OH <=> CH2OCH + H2O""", +) + +entry( + index = 229, + label = "CH2OCH2 + CH3 <=> CH2OCH + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.07e+12,'cm^3/(mol*s)'), n=0, Ea=(11830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 + CH3 <=> CH2OCH + CH4""", +) + +entry( + index = 230, + label = "CH2OCH <=> CH3 + CO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.16e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2OCH <=> CH3 + CO""", +) + +entry( + index = 231, + label = "CH2OCH <=> CH2CHO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2OCH <=> CH2CHO""", +) + +entry( + index = 232, + label = "CH2OCH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2OCH <=> CH2CO + H""", +) + +entry( + index = 233, + label = "C2H4 <=> H2 + H2CC", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.2e+13,'s^-1'), n=0.44, Ea=(88770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.8e+51,'cm^3/(mol*s)'), n=-9.31, Ea=(99860,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H4 <=> H2 + H2CC""", +) + +entry( + index = 234, + label = "C2H4 + H <=> C2H5", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.367e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.027e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(9147,'K'), T2=(-152.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H4 + H <=> C2H5""", +) + +entry( + index = 235, + label = "C2H4 + H <=> C2H3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.07e+07,'cm^3/(mol*s)'), n=1.9, Ea=(12950,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + H <=> C2H3 + H2""", +) + +entry( + index = 236, + label = "C2H4 + O <=> C2H3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.158e+07,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + O <=> C2H3 + OH""", +) + +entry( + index = 237, + label = "C2H4 + O <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + O <=> CH3 + HCO""", +) + +entry( + index = 238, + label = "C2H4 + O <=> CH2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(384000,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + O <=> CH2 + CH2O""", +) + +entry( + index = 239, + label = "C2H4 + OH <=> C2H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.335e+07,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + OH <=> C2H3 + H2O""", +) + +entry( + index = 240, + label = "C2H4 + HCO <=> C2H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + HCO <=> C2H5 + CO""", +) + +entry( + index = 241, + label = "C2H4 + CH <=> aC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH <=> aC3H4 + H""", +) + +entry( + index = 242, + label = "C2H4 + CH <=> pC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH <=> pC3H4 + H""", +) + +entry( + index = 243, + label = "C2H4 + CH2 <=> aC3H5 + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is C2H4 + CH2 <=> aC3H5 + H""", +) + +entry( + index = 244, + label = "C2H4 + CH2* <=> H2CC + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH2* <=> H2CC + CH4""", +) + +entry( + index = 245, + label = "C2H4 + CH3 <=> C2H3 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(227000,'cm^3/(mol*s)'), n=2, Ea=(9200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH3 <=> C2H3 + CH4""", +) + +entry( + index = 246, + label = "C2H4 + CH3 <=> nC3H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH3 <=> nC3H7""", +) + +entry( + index = 247, + label = "C2H4 + C2H <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + C2H <=> C4H4 + H""", +) + +entry( + index = 248, + label = "C2H4 + O2 <=> C2H3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.22e+13,'cm^3/(mol*s)'), n=0, Ea=(60800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + O2 <=> C2H3 + HO2""", +) + +entry( + index = 249, + label = "C2H4 + C2H3 <=> C4H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.93e+38,'cm^3/(mol*s)'), n=-8.47, Ea=(14220,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + C2H3 <=> C4H7""", +) + +entry( + index = 250, + label = "C2H4 + HO2 <=> CH2OCH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + HO2 <=> CH2OCH2 + OH""", +) + +entry( + index = 251, + label = "C2H5 + H <=> C2H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5 + H <=> C2H6""", +) + +entry( + index = 252, + label = "C2H5 + H <=> C2H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + H <=> C2H4 + H2""", +) + +entry( + index = 253, + label = "C2H5 + O <=> CH3 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.604e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3 + CH2O""", +) + +entry( + index = 254, + label = "C2H5 + O <=> CH3CHO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3CHO + H""", +) + +entry( + index = 255, + label = "C2H5 + O2 <=> C2H4 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + O2 <=> C2H4 + HO2""", +) + +entry( + index = 256, + label = "C2H5 + HO2 <=> C2H6 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> C2H6 + O2""", +) + +entry( + index = 257, + label = "C2H5 + HO2 <=> C2H4 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> C2H4 + H2O2""", +) + +entry( + index = 258, + label = "C2H5 + HO2 <=> CH3 + CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> CH3 + CH2O + OH""", +) + +entry( + index = 259, + label = "C2H5 + H2O2 <=> C2H6 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.7e+09,'cm^3/(mol*s)'), n=0, Ea=(974,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + H2O2 <=> C2H6 + HO2""", +) + +entry( + index = 260, + label = "C2H5 + CH3 <=> C3H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.9e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.8e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5 + CH3 <=> C3H8""", +) + +entry( + index = 261, + label = "C2H5 + C2H3 <=> C4H81", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.55e+56,'cm^6/(mol^2*s)'), n=-11.79, Ea=(8984.5,'cal/mol'), T0=(1,'K')), alpha=0.198, T3=(2277.9,'K'), T1=(60000,'K'), T2=(5723.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> C4H81""", +) + +entry( + index = 262, + label = "C2H5 + C2H3 <=> aC3H5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.9e+32,'cm^3/(mol*s)'), n=-5.22, Ea=(19747,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> aC3H5 + CH3""", +) + +entry( + index = 263, + label = "C2H6 + H <=> C2H5 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H6 + H <=> C2H5 + H2""", +) + +entry( + index = 264, + label = "C2H6 + O <=> C2H5 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.98e+07,'cm^3/(mol*s)'), n=1.92, Ea=(5690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H6 + O <=> C2H5 + OH""", +) + +entry( + index = 265, + label = "C2H6 + OH <=> C2H5 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.54e+06,'cm^3/(mol*s)'), n=2.12, Ea=(870,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H6 + OH <=> C2H5 + H2O""", +) + +entry( + index = 266, + label = "C2H6 + CH2* <=> C2H5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H6 + CH2* <=> C2H5 + CH3""", +) + +entry( + index = 267, + label = "C2H6 + CH3 <=> C2H5 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H6 + CH3 <=> C2H5 + CH4""", +) + +entry( + index = 268, + label = "C3H3 + H <=> pC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + H <=> pC3H4""", +) + +entry( + index = 269, + label = "C3H3 + H <=> aC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + H <=> aC3H4""", +) + +entry( + index = 270, + label = "C3H3 + O <=> CH2O + C2H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + O <=> CH2O + C2H""", +) + +entry( + index = 271, + label = "C3H3 + O2 <=> CH2CO + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(2868,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + O2 <=> CH2CO + HCO""", +) + +entry( + index = 272, + label = "C3H3 + HO2 <=> OH + CO + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> OH + CO + C2H3""", +) + +entry( + index = 273, + label = "C3H3 + HO2 <=> aC3H4 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> aC3H4 + O2""", +) + +entry( + index = 274, + label = "C3H3 + HO2 <=> pC3H4 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> pC3H4 + O2""", +) + +entry( + index = 275, + label = "C3H3 + HCO <=> aC3H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + HCO <=> aC3H4 + CO""", +) + +entry( + index = 276, + label = "C3H3 + HCO <=> pC3H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + HCO <=> pC3H4 + CO""", +) + +entry( + index = 277, + label = "C3H3 + HCCO <=> C4H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + HCCO <=> C4H4 + CO""", +) + +entry( + index = 278, + label = "C3H3 + CH <=> iC4H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + CH <=> iC4H3 + H""", +) + +entry( + index = 279, + label = "C3H3 + CH2 <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + CH2 <=> C4H4 + H""", +) + +entry( + index = 280, + label = "C3H3 + CH3 <=> C4H612", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.6e+57,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9770,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(9769.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H3 + CH3 <=> C4H612""", +) + +entry( + index = 281, + label = "C3H3 + C2H2 <=> C5H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.87e+55,'cm^3/(mol*s)'), n=-12.5, Ea=(42025,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C2H2 <=> C5H5""", +) + +entry( + index = 282, + label = "C3H3 + C3H3 => C6H5 + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C6H5 + H""", +) + +entry( + index = 283, + label = "C3H3 + C3H3 => C6H6", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C6H6""", +) + +entry( + index = 284, + label = "C3H3 + C4H4 <=> C6H5CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C4H4 <=> C6H5CH2""", +) + +entry( + index = 285, + label = "C3H3 + C4H6 <=> C6H5CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C4H6 <=> C6H5CH3 + H""", +) + +entry( + index = 286, + label = "aC3H4 + H <=> C3H3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + H <=> C3H3 + H2""", +) + +entry( + index = 287, + label = "aC3H4 + H <=> CH3CHCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+29,'cm^3/(mol*s)'), n=-6.09, Ea=(16300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + H <=> CH3CHCH""", +) + +entry( + index = 288, + label = "aC3H4 + H <=> CH3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.46e+42,'cm^3/(mol*s)'), n=-9.43, Ea=(11190,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + H <=> CH3CCH2""", +) + +entry( + index = 289, + label = "aC3H4 + H <=> aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.52e+59,'cm^3/(mol*s)'), n=-13.54, Ea=(26949,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + H <=> aC3H5""", +) + +entry( + index = 290, + label = "aC3H4 + O <=> C2H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + O <=> C2H4 + CO""", +) + +entry( + index = 291, + label = "aC3H4 + OH <=> C3H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + OH <=> C3H3 + H2O""", +) + +entry( + index = 292, + label = "aC3H4 + CH3 <=> C3H3 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + CH3 <=> C3H3 + CH4""", +) + +entry( + index = 293, + label = "aC3H4 + CH3 <=> iC4H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + CH3 <=> iC4H7""", +) + +entry( + index = 294, + label = "aC3H4 + C2H <=> C2H2 + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + C2H <=> C2H2 + C3H3""", +) + +entry( + index = 295, + label = "pC3H4 <=> cC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+44,'s^-1'), n=-9.92, Ea=(69250,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 <=> cC3H4""", +) + +entry( + index = 296, + label = "pC3H4 <=> aC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.15e+60,'s^-1'), n=-13.93, Ea=(91117,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 <=> aC3H4""", +) + +entry( + index = 297, + label = "pC3H4 + H <=> aC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.27e+17,'cm^3/(mol*s)'), n=-0.91, Ea=(10079,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + H <=> aC3H4 + H""", +) + +entry( + index = 298, + label = "pC3H4 + H <=> CH3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.66e+47,'cm^3/(mol*s)'), n=-10.58, Ea=(13690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + H <=> CH3CCH2""", +) + +entry( + index = 299, + label = "pC3H4 + H <=> CH3CHCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+28,'cm^3/(mol*s)'), n=-5.74, Ea=(4300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + H <=> CH3CHCH""", +) + +entry( + index = 300, + label = "pC3H4 + H <=> aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31644,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + H <=> aC3H5""", +) + +entry( + index = 301, + label = "pC3H4 + H <=> C3H3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + H <=> C3H3 + H2""", +) + +entry( + index = 302, + label = "pC3H4 + C3H3 <=> aC3H4 + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + C3H3 <=> aC3H4 + C3H3""", +) + +entry( + index = 303, + label = "pC3H4 + O <=> HCCO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + O <=> HCCO + CH3""", +) + +entry( + index = 304, + label = "pC3H4 + O <=> C2H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + O <=> C2H4 + CO""", +) + +entry( + index = 305, + label = "pC3H4 + OH <=> C3H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + OH <=> C3H3 + H2O""", +) + +entry( + index = 306, + label = "pC3H4 + C2H <=> C2H2 + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + C2H <=> C2H2 + C3H3""", +) + +entry( + index = 307, + label = "pC3H4 + CH3 <=> C3H3 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + CH3 <=> C3H3 + CH4""", +) + +entry( + index = 308, + label = "cC3H4 <=> aC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.89e+41,'s^-1'), n=-9.17, Ea=(49594,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is cC3H4 <=> aC3H4""", +) + +entry( + index = 309, + label = "aC3H5 + H <=> C3H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is aC3H5 + H <=> C3H6""", +) + +entry( + index = 310, + label = "aC3H5 + H <=> aC3H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + H <=> aC3H4 + H2""", +) + +entry( + index = 311, + label = "aC3H5 + O <=> C2H3CHO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + O <=> C2H3CHO + H""", +) + +entry( + index = 312, + label = "aC3H5 + OH <=> C2H3CHO + H + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30126,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + OH <=> C2H3CHO + H + H""", +) + +entry( + index = 313, + label = "aC3H5 + OH <=> aC3H4 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + OH <=> aC3H4 + H2O""", +) + +entry( + index = 314, + label = "aC3H5 + O2 <=> aC3H4 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(22428,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> aC3H4 + HO2""", +) + +entry( + index = 315, + label = "aC3H5 + O2 <=> CH3CO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20128,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> CH3CO + CH2O""", +) + +entry( + index = 316, + label = "aC3H5 + O2 <=> C2H3CHO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22859,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> C2H3CHO + OH""", +) + +entry( + index = 317, + label = "aC3H5 + HO2 <=> C3H6 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.66e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + HO2 <=> C3H6 + O2""", +) + +entry( + index = 318, + label = "aC3H5 + HO2 <=> OH + C2H3 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + HO2 <=> OH + C2H3 + CH2O""", +) + +entry( + index = 319, + label = "aC3H5 + HCO <=> C3H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + HCO <=> C3H6 + CO""", +) + +entry( + index = 320, + label = "aC3H5 + CH3 <=> C4H81", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-262.3,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6250,'cal/mol'), T0=(1,'K')), alpha=0.104, T3=(1606,'K'), T1=(60000,'K'), T2=(6118.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is aC3H5 + CH3 <=> C4H81""", +) + +entry( + index = 321, + label = "aC3H5 + CH3 <=> aC3H4 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-131,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + CH3 <=> aC3H4 + CH4""", +) + +entry( + index = 322, + label = "aC3H5 <=> CH3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.06e+56,'s^-1'), n=-14.08, Ea=(75868,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 <=> CH3CCH2""", +) + +entry( + index = 323, + label = "aC3H5 <=> CH3CHCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+51,'s^-1'), n=-13.02, Ea=(73300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 <=> CH3CHCH""", +) + +entry( + index = 324, + label = "aC3H5 + C2H2 <=> lC5H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.38e+30,'cm^3/(mol*s)'), n=-6.242, Ea=(12824,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + C2H2 <=> lC5H7""", +) + +entry( + index = 325, + label = "CH3CCH2 <=> CH3CHCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+48,'s^-1'), n=-12.71, Ea=(53900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 <=> CH3CHCH""", +) + +entry( + index = 326, + label = "CH3CCH2 + H <=> pC3H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + H <=> pC3H4 + H2""", +) + +entry( + index = 327, + label = "CH3CCH2 + O <=> CH3 + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + O <=> CH3 + CH2CO""", +) + +entry( + index = 328, + label = "CH3CCH2 + OH <=> CH3 + CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + OH <=> CH3 + CH2CO + H""", +) + +entry( + index = 329, + label = "CH3CCH2 + O2 <=> CH3CO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + O2 <=> CH3CO + CH2O""", +) + +entry( + index = 330, + label = "CH3CCH2 + HO2 <=> CH3 + CH2CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + HO2 <=> CH3 + CH2CO + OH""", +) + +entry( + index = 331, + label = "CH3CCH2 + HCO <=> C3H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + HCO <=> C3H6 + CO""", +) + +entry( + index = 332, + label = "CH3CCH2 + CH3 <=> pC3H4 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + CH3 <=> pC3H4 + CH4""", +) + +entry( + index = 333, + label = "CH3CCH2 + CH3 <=> iC4H8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + CH3 <=> iC4H8""", +) + +entry( + index = 334, + label = "CH3CHCH + H <=> pC3H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + H <=> pC3H4 + H2""", +) + +entry( + index = 335, + label = "CH3CHCH + O <=> C2H4 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + O <=> C2H4 + HCO""", +) + +entry( + index = 336, + label = "CH3CHCH + OH <=> C2H4 + HCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + OH <=> C2H4 + HCO + H""", +) + +entry( + index = 337, + label = "CH3CHCH + O2 <=> CH3CHO + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + O2 <=> CH3CHO + HCO""", +) + +entry( + index = 338, + label = "CH3CHCH + HO2 <=> C2H4 + HCO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + HO2 <=> C2H4 + HCO + OH""", +) + +entry( + index = 339, + label = "CH3CHCH + HCO <=> C3H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + HCO <=> C3H6 + CO""", +) + +entry( + index = 340, + label = "CH3CHCH + CH3 <=> pC3H4 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + CH3 <=> pC3H4 + CH4""", +) + +entry( + index = 341, + label = "C3H6 + H <=> nC3H7", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H6 + H <=> nC3H7""", +) + +entry( + index = 342, + label = "C3H6 + H <=> iC3H7", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H6 + H <=> iC3H7""", +) + +entry( + index = 343, + label = "C3H6 + H <=> C2H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + H <=> C2H4 + CH3""", +) + +entry( + index = 344, + label = "C3H6 + H <=> aC3H5 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + H <=> aC3H5 + H2""", +) + +entry( + index = 345, + label = "C3H6 + H <=> CH3CCH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(400000,'cm^3/(mol*s)'), n=2.5, Ea=(9790,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + H <=> CH3CCH2 + H2""", +) + +entry( + index = 346, + label = "C3H6 + H <=> CH3CHCH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(804000,'cm^3/(mol*s)'), n=2.5, Ea=(12283,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + H <=> CH3CHCH + H2""", +) + +entry( + index = 347, + label = "C3H6 + O <=> CH2CO + CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> CH2CO + CH3 + H""", +) + +entry( + index = 348, + label = "C3H6 + O <=> C2H3CHO + H + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H3CHO + H + H""", +) + +entry( + index = 349, + label = "C3H6 + O <=> C2H5 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H5 + HCO""", +) + +entry( + index = 350, + label = "C3H6 + O <=> aC3H5 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> aC3H5 + OH""", +) + +entry( + index = 351, + label = "C3H6 + O <=> CH3CCH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0.7, Ea=(7630,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> CH3CCH2 + OH""", +) + +entry( + index = 352, + label = "C3H6 + O <=> CH3CHCH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8960,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> CH3CHCH + OH""", +) + +entry( + index = 353, + label = "C3H6 + OH <=> aC3H5 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + OH <=> aC3H5 + H2O""", +) + +entry( + index = 354, + label = "C3H6 + OH <=> CH3CCH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+06,'cm^3/(mol*s)'), n=2, Ea=(1450,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + OH <=> CH3CCH2 + H2O""", +) + +entry( + index = 355, + label = "C3H6 + OH <=> CH3CHCH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.14e+06,'cm^3/(mol*s)'), n=2, Ea=(2778,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + OH <=> CH3CHCH + H2O""", +) + +entry( + index = 356, + label = "C3H6 + HO2 <=> aC3H5 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + HO2 <=> aC3H5 + H2O2""", +) + +entry( + index = 357, + label = "C3H6 + CH3 <=> aC3H5 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> aC3H5 + CH4""", +) + +entry( + index = 358, + label = "C3H6 + CH3 <=> CH3CCH2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.84,'cm^3/(mol*s)'), n=3.5, Ea=(11660,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> CH3CCH2 + CH4""", +) + +entry( + index = 359, + label = "C3H6 + CH3 <=> CH3CHCH + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.5, Ea=(12848,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> CH3CHCH + CH4""", +) + +entry( + index = 360, + label = "C3H6 + C2H3 <=> C4H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.23e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + C2H3 <=> C4H6 + CH3""", +) + +entry( + index = 361, + label = "C3H6 + HO2 <=> CH3CHOCH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0, Ea=(14200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + HO2 <=> CH3CHOCH2 + OH""", +) + +entry( + index = 362, + label = "C2H3CHO + H <=> C2H4 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.08e+11,'cm^3/(mol*s)'), n=0.454, Ea=(5820,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + H <=> C2H4 + HCO""", +) + +entry( + index = 363, + label = "C2H3CHO + O <=> C2H3 + OH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + O <=> C2H3 + OH + CO""", +) + +entry( + index = 364, + label = "C2H3CHO + O <=> CH2O + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(220,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + O <=> CH2O + CH2CO""", +) + +entry( + index = 365, + label = "C2H3CHO + OH <=> C2H3 + H2O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + OH <=> C2H3 + H2O + CO""", +) + +entry( + index = 366, + label = "C2H3CHO + CH3 <=> CH2CHCO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + CH3 <=> CH2CHCO + CH4""", +) + +entry( + index = 367, + label = "C2H3CHO + C2H3 <=> C4H6 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+21,'cm^3/(mol*s)'), n=-2.44, Ea=(14720,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + C2H3 <=> C4H6 + HCO""", +) + +entry( + index = 368, + label = "CH2CHCO <=> C2H3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(27000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHCO <=> C2H3 + CO""", +) + +entry( + index = 369, + label = "CH2CHCO + H <=> C2H3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHCO + H <=> C2H3CHO""", +) + +entry( + index = 370, + label = "CH3CHOCH2 <=> CH3CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.84e+14,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3CH2CHO""", +) + +entry( + index = 371, + label = "CH3CHOCH2 <=> C2H5 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> C2H5 + HCO""", +) + +entry( + index = 372, + label = "CH3CHOCH2 <=> CH3 + CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3 + CH2CHO""", +) + +entry( + index = 373, + label = "CH3CHOCH2 <=> CH3COCH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.01e+14,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3COCH3""", +) + +entry( + index = 374, + label = "CH3CHOCH2 <=> CH3 + CH3CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.54e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3 + CH3CO""", +) + +entry( + index = 375, + label = "iC3H7 + H <=> C3H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC3H7 + H <=> C3H8""", +) + +entry( + index = 376, + label = "iC3H7 + H <=> CH3 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + H <=> CH3 + C2H5""", +) + +entry( + index = 377, + label = "iC3H7 + H <=> C3H6 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + H <=> C3H6 + H2""", +) + +entry( + index = 378, + label = "iC3H7 + O <=> CH3CHO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + O <=> CH3CHO + CH3""", +) + +entry( + index = 379, + label = "iC3H7 + OH <=> C3H6 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + OH <=> C3H6 + H2O""", +) + +entry( + index = 380, + label = "iC3H7 + O2 <=> C3H6 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + O2 <=> C3H6 + HO2""", +) + +entry( + index = 381, + label = "iC3H7 + HO2 <=> CH3CHO + CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + HO2 <=> CH3CHO + CH3 + OH""", +) + +entry( + index = 382, + label = "iC3H7 + HCO <=> C3H8 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + HCO <=> C3H8 + CO""", +) + +entry( + index = 383, + label = "iC3H7 + CH3 <=> CH4 + C3H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + CH3 <=> CH4 + C3H6""", +) + +entry( + index = 384, + label = "nC3H7 + H <=> C3H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is nC3H7 + H <=> C3H8""", +) + +entry( + index = 385, + label = "nC3H7 + H <=> C2H5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + H <=> C2H5 + CH3""", +) + +entry( + index = 386, + label = "nC3H7 + H <=> C3H6 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + H <=> C3H6 + H2""", +) + +entry( + index = 387, + label = "nC3H7 + O <=> C2H5 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + O <=> C2H5 + CH2O""", +) + +entry( + index = 388, + label = "nC3H7 + OH <=> C3H6 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + OH <=> C3H6 + H2O""", +) + +entry( + index = 389, + label = "nC3H7 + O2 <=> C3H6 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + O2 <=> C3H6 + HO2""", +) + +entry( + index = 390, + label = "nC3H7 + HO2 <=> C2H5 + OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + HO2 <=> C2H5 + OH + CH2O""", +) + +entry( + index = 391, + label = "nC3H7 + HCO <=> C3H8 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + HCO <=> C3H8 + CO""", +) + +entry( + index = 392, + label = "nC3H7 + CH3 <=> CH4 + C3H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + CH3 <=> CH4 + C3H6""", +) + +entry( + index = 393, + label = "C3H8 + H <=> H2 + nC3H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + H <=> H2 + nC3H7""", +) + +entry( + index = 394, + label = "C3H8 + H <=> H2 + iC3H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + H <=> H2 + iC3H7""", +) + +entry( + index = 395, + label = "C3H8 + O <=> nC3H7 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + O <=> nC3H7 + OH""", +) + +entry( + index = 396, + label = "C3H8 + O <=> iC3H7 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.71, Ea=(2106,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + O <=> iC3H7 + OH""", +) + +entry( + index = 397, + label = "C3H8 + OH <=> nC3H7 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1400,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + OH <=> nC3H7 + H2O""", +) + +entry( + index = 398, + label = "C3H8 + OH <=> iC3H7 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2.39, Ea=(393,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + OH <=> iC3H7 + H2O""", +) + +entry( + index = 399, + label = "C3H8 + O2 <=> nC3H7 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + O2 <=> nC3H7 + HO2""", +) + +entry( + index = 400, + label = "C3H8 + O2 <=> iC3H7 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + O2 <=> iC3H7 + HO2""", +) + +entry( + index = 401, + label = "C3H8 + HO2 <=> nC3H7 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + HO2 <=> nC3H7 + H2O2""", +) + +entry( + index = 402, + label = "C3H8 + HO2 <=> iC3H7 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9640,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + HO2 <=> iC3H7 + H2O2""", +) + +entry( + index = 403, + label = "C3H8 + CH3 <=> CH4 + nC3H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + CH3 <=> CH4 + nC3H7""", +) + +entry( + index = 404, + label = "C3H8 + CH3 <=> CH4 + iC3H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.51,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + CH3 <=> CH4 + iC3H7""", +) + +entry( + index = 405, + label = "C4H2 + H <=> nC4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+42,'cm^3/(mol*s)'), n=-8.72, Ea=(15300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + H <=> nC4H3""", +) + +entry( + index = 406, + label = "C4H2 + H <=> iC4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + H <=> iC4H3""", +) + +entry( + index = 407, + label = "C4H2 + OH <=> H2C4O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-410,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + OH <=> H2C4O + H""", +) + +entry( + index = 408, + label = "C4H2 + C2H <=> C6H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + C2H <=> C6H2 + H""", +) + +entry( + index = 409, + label = "C4H2 + C2H <=> C6H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+37,'cm^3/(mol*s)'), n=-7.68, Ea=(7100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + C2H <=> C6H3""", +) + +entry( + index = 410, + label = "H2C4O + H <=> C2H2 + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2C4O + H <=> C2H2 + HCCO""", +) + +entry( + index = 411, + label = "H2C4O + OH <=> CH2CO + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2C4O + OH <=> CH2CO + HCCO""", +) + +entry( + index = 412, + label = "nC4H3 <=> iC4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.1e+43,'s^-1'), n=-9.49, Ea=(53000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 <=> iC4H3""", +) + +entry( + index = 413, + label = "nC4H3 + H <=> iC4H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(10800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + H <=> iC4H3 + H""", +) + +entry( + index = 414, + label = "nC4H3 + H <=> C2H2 + H2CC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-3.34, Ea=(10014,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + H <=> C2H2 + H2CC""", +) + +entry( + index = 415, + label = "nC4H3 + H <=> C4H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+47,'cm^3/(mol*s)'), n=-10.26, Ea=(13070,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + H <=> C4H4""", +) + +entry( + index = 416, + label = "nC4H3 + H <=> C4H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + H <=> C4H2 + H2""", +) + +entry( + index = 417, + label = "nC4H3 + OH <=> C4H2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + OH <=> C4H2 + H2O""", +) + +entry( + index = 418, + label = "nC4H3 + C2H2 <=> l-C6H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=-0.56, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> l-C6H4 + H""", +) + +entry( + index = 419, + label = "nC4H3 + C2H2 <=> C6H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+70,'cm^3/(mol*s)'), n=-17.77, Ea=(31300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> C6H5""", +) + +entry( + index = 420, + label = "nC4H3 + C2H2 <=> o-C6H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.9e+46,'cm^3/(mol*s)'), n=-10.01, Ea=(30100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> o-C6H4 + H""", +) + +entry( + index = 421, + label = "iC4H3 + H <=> C2H2 + H2CC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H3 + H <=> C2H2 + H2CC""", +) + +entry( + index = 422, + label = "iC4H3 + H <=> C4H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H3 + H <=> C4H4""", +) + +entry( + index = 423, + label = "iC4H3 + H <=> C4H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H3 + H <=> C4H2 + H2""", +) + +entry( + index = 424, + label = "iC4H3 + OH <=> C4H2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H3 + OH <=> C4H2 + H2O""", +) + +entry( + index = 425, + label = "iC4H3 + O2 <=> HCCO + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H3 + O2 <=> HCCO + CH2CO""", +) + +entry( + index = 426, + label = "C4H4 + H <=> nC4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(16500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + H <=> nC4H5""", +) + +entry( + index = 427, + label = "C4H4 + H <=> iC4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.9e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(17700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + H <=> iC4H5""", +) + +entry( + index = 428, + label = "C4H4 + H <=> nC4H3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + H <=> nC4H3 + H2""", +) + +entry( + index = 429, + label = "C4H4 + H <=> iC4H3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(333000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + H <=> iC4H3 + H2""", +) + +entry( + index = 430, + label = "C4H4 + OH <=> nC4H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+07,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + OH <=> nC4H3 + H2O""", +) + +entry( + index = 431, + label = "C4H4 + OH <=> iC4H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.55e+07,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + OH <=> iC4H3 + H2O""", +) + +entry( + index = 432, + label = "C4H4 + O <=> C3H3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + O <=> C3H3 + HCO""", +) + +entry( + index = 433, + label = "C4H4 + C2H <=> l-C6H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + C2H <=> l-C6H4 + H""", +) + +entry( + index = 434, + label = "nC4H5 <=> iC4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 <=> iC4H5""", +) + +entry( + index = 435, + label = "nC4H5 + H <=> iC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + H <=> iC4H5 + H""", +) + +entry( + index = 436, + label = "nC4H5 + H <=> C4H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + H <=> C4H4 + H2""", +) + +entry( + index = 437, + label = "nC4H5 + OH <=> C4H4 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + OH <=> C4H4 + H2O""", +) + +entry( + index = 438, + label = "nC4H5 + HCO <=> C4H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + HCO <=> C4H6 + CO""", +) + +entry( + index = 439, + label = "nC4H5 + HO2 <=> C2H3 + CH2CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + HO2 <=> C2H3 + CH2CO + OH""", +) + +entry( + index = 440, + label = "nC4H5 + H2O2 <=> C4H6 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + H2O2 <=> C4H6 + HO2""", +) + +entry( + index = 441, + label = "nC4H5 + HO2 <=> C4H6 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + HO2 <=> C4H6 + O2""", +) + +entry( + index = 442, + label = "nC4H5 + O2 <=> CH2CHCHCHO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + O2 <=> CH2CHCHCHO + O""", +) + +entry( + index = 443, + label = "nC4H5 + O2 <=> HCO + C2H3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + O2 <=> HCO + C2H3CHO""", +) + +entry( + index = 444, + label = "nC4H5 + C2H2 <=> C6H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+16,'cm^3/(mol*s)'), n=-1.33, Ea=(5400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + C2H2 <=> C6H6 + H""", +) + +entry( + index = 445, + label = "nC4H5 + C2H3 <=> C6H6 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.84e-13,'cm^3/(mol*s)'), n=7.07, Ea=(-3611,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + C2H3 <=> C6H6 + H2""", +) + +entry( + index = 446, + label = "iC4H5 + H <=> C4H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + H <=> C4H4 + H2""", +) + +entry( + index = 447, + label = "iC4H5 + H <=> C3H3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + H <=> C3H3 + CH3""", +) + +entry( + index = 448, + label = "iC4H5 + OH <=> C4H4 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + OH <=> C4H4 + H2O""", +) + +entry( + index = 449, + label = "iC4H5 + HCO <=> C4H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + HCO <=> C4H6 + CO""", +) + +entry( + index = 450, + label = "iC4H5 + HO2 <=> C4H6 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + HO2 <=> C4H6 + O2""", +) + +entry( + index = 451, + label = "iC4H5 + HO2 <=> C2H3 + CH2CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + HO2 <=> C2H3 + CH2CO + OH""", +) + +entry( + index = 452, + label = "iC4H5 + H2O2 <=> C4H6 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + H2O2 <=> C4H6 + HO2""", +) + +entry( + index = 453, + label = "iC4H5 + O2 <=> CH2CO + CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + O2 <=> CH2CO + CH2CHO""", +) + +entry( + index = 454, + label = "C4H5-2 <=> iC4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 <=> iC4H5""", +) + +entry( + index = 455, + label = "iC4H5 + H <=> C4H5-2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + H <=> C4H5-2 + H""", +) + +entry( + index = 456, + label = "C4H5-2 + HO2 <=> OH + C2H2 + CH3CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 + HO2 <=> OH + C2H2 + CH3CO""", +) + +entry( + index = 457, + label = "C4H5-2 + O2 <=> CH3CO + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 + O2 <=> CH3CO + CH2CO""", +) + +entry( + index = 458, + label = "C4H5-2 + C2H2 <=> C6H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 + C2H2 <=> C6H6 + H""", +) + +entry( + index = 459, + label = "C4H5-2 + C2H4 <=> C5H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 + C2H4 <=> C5H6 + CH3""", +) + +entry( + index = 460, + label = "C4H6 <=> iC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+36,'s^-1'), n=-6.27, Ea=(112353,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 <=> iC4H5 + H""", +) + +entry( + index = 461, + label = "C4H6 <=> nC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123608,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 <=> nC4H5 + H""", +) + +entry( + index = 462, + label = "C4H6 <=> C4H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 <=> C4H4 + H2""", +) + +entry( + index = 463, + label = "C4H6 + H <=> nC4H5 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + H <=> nC4H5 + H2""", +) + +entry( + index = 464, + label = "C4H6 + H <=> iC4H5 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + H <=> iC4H5 + H2""", +) + +entry( + index = 465, + label = "C4H6 + H <=> C2H4 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.46e+30,'cm^3/(mol*s)'), n=-4.34, Ea=(21647,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + H <=> C2H4 + C2H3""", +) + +entry( + index = 466, + label = "C4H6 + H <=> pC3H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + H <=> pC3H4 + CH3""", +) + +entry( + index = 467, + label = "C4H6 + H <=> aC3H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + H <=> aC3H4 + CH3""", +) + +entry( + index = 468, + label = "C4H6 + O <=> nC4H5 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + O <=> nC4H5 + OH""", +) + +entry( + index = 469, + label = "C4H6 + O <=> iC4H5 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + O <=> iC4H5 + OH""", +) + +entry( + index = 470, + label = "C4H6 + O <=> CH3CHCHCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + O <=> CH3CHCHCO + H""", +) + +entry( + index = 471, + label = "C4H6 + O <=> CH2CHCHCHO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + O <=> CH2CHCHCHO + H""", +) + +entry( + index = 472, + label = "C4H6 + OH <=> nC4H5 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + OH <=> nC4H5 + H2O""", +) + +entry( + index = 473, + label = "C4H6 + OH <=> iC4H5 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + OH <=> iC4H5 + H2O""", +) + +entry( + index = 474, + label = "C4H6 + HO2 <=> C4H6O25 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C4H6O25 + OH""", +) + +entry( + index = 475, + label = "C4H6 + HO2 <=> C2H3CHOCH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C2H3CHOCH2 + OH""", +) + +entry( + index = 476, + label = "C4H6 + CH3 <=> nC4H5 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + CH3 <=> nC4H5 + CH4""", +) + +entry( + index = 477, + label = "C4H6 + CH3 <=> iC4H5 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + CH3 <=> iC4H5 + CH4""", +) + +entry( + index = 478, + label = "C4H6 + C2H3 <=> nC4H5 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> nC4H5 + C2H4""", +) + +entry( + index = 479, + label = "C4H6 + C2H3 <=> iC4H5 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> iC4H5 + C2H4""", +) + +entry( + index = 480, + label = "C4H6 + C3H3 <=> nC4H5 + aC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + C3H3 <=> nC4H5 + aC3H4""", +) + +entry( + index = 481, + label = "C4H6 + C3H3 <=> iC4H5 + aC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + C3H3 <=> iC4H5 + aC3H4""", +) + +entry( + index = 482, + label = "C4H6 + aC3H5 <=> nC4H5 + C3H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + aC3H5 <=> nC4H5 + C3H6""", +) + +entry( + index = 483, + label = "C4H6 + aC3H5 <=> iC4H5 + C3H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + aC3H5 <=> iC4H5 + C3H6""", +) + +entry( + index = 484, + label = "C4H6 + C2H3 <=> C6H6 + H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(3240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> C6H6 + H2 + H""", +) + +entry( + index = 485, + label = "C4H612 <=> iC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.2e+15,'s^-1'), n=0, Ea=(92600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 <=> iC4H5 + H""", +) + +entry( + index = 486, + label = "C4H612 + H <=> C4H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + H <=> C4H6 + H""", +) + +entry( + index = 487, + label = "C4H612 + H <=> iC4H5 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + H <=> iC4H5 + H2""", +) + +entry( + index = 488, + label = "C4H612 + H <=> aC3H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + H <=> aC3H4 + CH3""", +) + +entry( + index = 489, + label = "C4H612 + H <=> pC3H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + H <=> pC3H4 + CH3""", +) + +entry( + index = 490, + label = "C4H612 + CH3 <=> iC4H5 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + CH3 <=> iC4H5 + CH4""", +) + +entry( + index = 491, + label = "C4H612 + O <=> CH2CO + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + O <=> CH2CO + C2H4""", +) + +entry( + index = 492, + label = "C4H612 + O <=> iC4H5 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + O <=> iC4H5 + OH""", +) + +entry( + index = 493, + label = "C4H612 + OH <=> iC4H5 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + OH <=> iC4H5 + H2O""", +) + +entry( + index = 494, + label = "C4H612 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 <=> C4H6""", +) + +entry( + index = 495, + label = "C4H6-2 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H6""", +) + +entry( + index = 496, + label = "C4H6-2 <=> C4H612", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H612""", +) + +entry( + index = 497, + label = "C4H6-2 + H <=> C4H612 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 + H <=> C4H612 + H""", +) + +entry( + index = 498, + label = "C4H6-2 + H <=> C4H5-2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 + H <=> C4H5-2 + H2""", +) + +entry( + index = 499, + label = "C4H6-2 + H <=> CH3 + pC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.5, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 + H <=> CH3 + pC3H4""", +) + +entry( + index = 500, + label = "C4H6-2 <=> H + C4H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(87300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 <=> H + C4H5-2""", +) + +entry( + index = 501, + label = "C4H6-2 + CH3 <=> C4H5-2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+14,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 + CH3 <=> C4H5-2 + CH4""", +) + +entry( + index = 502, + label = "C2H3CHOCH2 <=> C4H6O23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(50600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHOCH2 <=> C4H6O23""", +) + +entry( + index = 503, + label = "C4H6O23 <=> CH3CHCHCHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.95e+13,'s^-1'), n=0, Ea=(49400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6O23 <=> CH3CHCHCHO""", +) + +entry( + index = 504, + label = "C4H6O23 <=> C2H4 + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.75e+15,'s^-1'), n=0, Ea=(69300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H4 + CH2CO""", +) + +entry( + index = 505, + label = "C4H6O23 <=> C2H2 + CH2OCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H2 + CH2OCH2""", +) + +entry( + index = 506, + label = "C4H6O25 <=> C4H4O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+12,'s^-1'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6O25 <=> C4H4O + H2""", +) + +entry( + index = 507, + label = "C4H4O <=> CO + pC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.78e+15,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4O <=> CO + pC3H4""", +) + +entry( + index = 508, + label = "C4H4O <=> C2H2 + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4O <=> C2H2 + CH2CO""", +) + +entry( + index = 509, + label = "CH3CHCHCHO <=> C3H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.9e+14,'s^-1'), n=0, Ea=(69000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO <=> C3H6 + CO""", +) + +entry( + index = 510, + label = "CH3CHCHCHO + H <=> CH2CHCHCHO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH2CHCHCHO + H2""", +) + +entry( + index = 511, + label = "CH3CHCHCHO + H <=> CH3CHCHCO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(100000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH3CHCHCO + H2""", +) + +entry( + index = 512, + label = "CH3CHCHCHO + H <=> CH3 + C2H3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH3 + C2H3CHO""", +) + +entry( + index = 513, + label = "CH3CHCHCHO + H <=> C3H6 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> C3H6 + HCO""", +) + +entry( + index = 514, + label = "CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4""", +) + +entry( + index = 515, + label = "CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4""", +) + +entry( + index = 516, + label = "CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4""", +) + +entry( + index = 517, + label = "CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.11,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4""", +) + +entry( + index = 518, + label = "CH3CHCHCO <=> CH3CHCH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCO <=> CH3CHCH + CO""", +) + +entry( + index = 519, + label = "CH3CHCHCO + H <=> CH3CHCHCHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCO + H <=> CH3CHCHCHO""", +) + +entry( + index = 520, + label = "CH2CHCHCHO <=> aC3H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHCHCHO <=> aC3H5 + CO""", +) + +entry( + index = 521, + label = "CH2CHCHCHO + H <=> CH3CHCHCHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHCHCHO + H <=> CH3CHCHCHO""", +) + +entry( + index = 522, + label = "C4H7 <=> C4H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.48e+53,'s^-1'), n=-12.3, Ea=(52000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 <=> C4H6 + H""", +) + +entry( + index = 523, + label = "C4H7 + H <=> C4H81", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C4H7 + H <=> C4H81""", +) + +entry( + index = 524, + label = "C4H7 + H <=> CH3 + aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+21,'cm^3/(mol*s)'), n=-2, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 + H <=> CH3 + aC3H5""", +) + +entry( + index = 525, + label = "C4H7 + H <=> C4H6 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 + H <=> C4H6 + H2""", +) + +entry( + index = 526, + label = "C4H7 + O2 <=> C4H6 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 + O2 <=> C4H6 + HO2""", +) + +entry( + index = 527, + label = "C4H7 + HO2 <=> CH2O + OH + aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 + HO2 <=> CH2O + OH + aC3H5""", +) + +entry( + index = 528, + label = "C4H7 + HCO <=> C4H81 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 + HCO <=> C4H81 + CO""", +) + +entry( + index = 529, + label = "C4H7 + CH3 <=> C4H6 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 + CH3 <=> C4H6 + CH4""", +) + +entry( + index = 530, + label = "iC4H7 + H <=> iC4H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC4H7 + H <=> iC4H8""", +) + +entry( + index = 531, + label = "iC4H7 + H <=> CH3CCH2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+45,'cm^3/(mol*s)'), n=-8.19, Ea=(37890,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H7 + H <=> CH3CCH2 + CH3""", +) + +entry( + index = 532, + label = "iC4H7 + O <=> CH2O + CH3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H7 + O <=> CH2O + CH3CCH2""", +) + +entry( + index = 533, + label = "iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH""", +) + +entry( + index = 534, + label = "C4H81 + H <=> pC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C4H81 + H <=> pC4H9""", +) + +entry( + index = 535, + label = "C4H81 + H <=> sC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C4H81 + H <=> sC4H9""", +) + +entry( + index = 536, + label = "C4H81 + H <=> C2H4 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + H <=> C2H4 + C2H5""", +) + +entry( + index = 537, + label = "C4H81 + H <=> C3H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + H <=> C3H6 + CH3""", +) + +entry( + index = 538, + label = "C4H81 + H <=> C4H7 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(650000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + H <=> C4H7 + H2""", +) + +entry( + index = 539, + label = "C4H81 + O <=> nC3H7 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-402,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + O <=> nC3H7 + HCO""", +) + +entry( + index = 540, + label = "C4H81 + O <=> C4H7 + OH", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4470,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is C4H81 + O <=> C4H7 + OH""", +) + +entry( + index = 541, + label = "C4H81 + OH <=> C4H7 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(700,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + OH <=> C4H7 + H2O""", +) + +entry( + index = 542, + label = "C4H81 + O2 <=> C4H7 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + O2 <=> C4H7 + HO2""", +) + +entry( + index = 543, + label = "C4H81 + HO2 <=> C4H7 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + HO2 <=> C4H7 + H2O2""", +) + +entry( + index = 544, + label = "C4H81 + CH3 <=> C4H7 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.45,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + CH3 <=> C4H7 + CH4""", +) + +entry( + index = 545, + label = "C4H82 + H <=> sC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C4H82 + H <=> sC4H9""", +) + +entry( + index = 546, + label = "C4H82 + H <=> C4H7 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + H <=> C4H7 + H2""", +) + +entry( + index = 547, + label = "C4H82 + O <=> C2H4 + CH3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + O <=> C2H4 + CH3CHO""", +) + +entry( + index = 548, + label = "C4H82 + OH <=> C4H7 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + OH <=> C4H7 + H2O""", +) + +entry( + index = 549, + label = "C4H82 + O2 <=> C4H7 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(53300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + O2 <=> C4H7 + HO2""", +) + +entry( + index = 550, + label = "C4H82 + HO2 <=> C4H7 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + HO2 <=> C4H7 + H2O2""", +) + +entry( + index = 551, + label = "C4H82 + CH3 <=> C4H7 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + CH3 <=> C4H7 + CH4""", +) + +entry( + index = 552, + label = "iC4H8 + H <=> iC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC4H8 + H <=> iC4H9""", +) + +entry( + index = 553, + label = "iC4H8 + H <=> iC4H7 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + H <=> iC4H7 + H2""", +) + +entry( + index = 554, + label = "iC4H8 + H <=> C3H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + H <=> C3H6 + CH3""", +) + +entry( + index = 555, + label = "iC4H8 + O <=> CH3 + CH3 + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + O <=> CH3 + CH3 + CH2CO""", +) + +entry( + index = 556, + label = "iC4H8 + O <=> iC3H7 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + O <=> iC3H7 + HCO""", +) + +entry( + index = 557, + label = "iC4H8 + O <=> iC4H7 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(290000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + O <=> iC4H7 + OH""", +) + +entry( + index = 558, + label = "iC4H8 + OH <=> iC4H7 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + OH <=> iC4H7 + H2O""", +) + +entry( + index = 559, + label = "iC4H8 + HO2 <=> iC4H7 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + HO2 <=> iC4H7 + H2O2""", +) + +entry( + index = 560, + label = "iC4H8 + O2 <=> iC4H7 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + O2 <=> iC4H7 + HO2""", +) + +entry( + index = 561, + label = "iC4H8 + CH3 <=> iC4H7 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.91,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + CH3 <=> iC4H7 + CH4""", +) + +entry( + index = 562, + label = "C2H4 + C2H5 <=> pC4H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + C2H5 <=> pC4H9""", +) + +entry( + index = 563, + label = "pC4H9 + H <=> C4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is pC4H9 + H <=> C4H10""", +) + +entry( + index = 564, + label = "pC4H9 + H <=> C2H5 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + H <=> C2H5 + C2H5""", +) + +entry( + index = 565, + label = "pC4H9 + H <=> C4H81 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + H <=> C4H81 + H2""", +) + +entry( + index = 566, + label = "pC4H9 + O <=> nC3H7 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + O <=> nC3H7 + CH2O""", +) + +entry( + index = 567, + label = "pC4H9 + OH <=> C4H81 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + OH <=> C4H81 + H2O""", +) + +entry( + index = 568, + label = "pC4H9 + O2 <=> C4H81 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + O2 <=> C4H81 + HO2""", +) + +entry( + index = 569, + label = "pC4H9 + HO2 <=> nC3H7 + OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + HO2 <=> nC3H7 + OH + CH2O""", +) + +entry( + index = 570, + label = "pC4H9 + HCO <=> C4H10 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + HCO <=> C4H10 + CO""", +) + +entry( + index = 571, + label = "pC4H9 + CH3 <=> C4H81 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + CH3 <=> C4H81 + CH4""", +) + +entry( + index = 572, + label = "C3H6 + CH3 <=> sC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.7e+11,'cm^3/(mol*s)'), n=0, Ea=(7403.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.31e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(1831,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> sC4H9""", +) + +entry( + index = 573, + label = "sC4H9 + H <=> C4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H10""", +) + +entry( + index = 574, + label = "sC4H9 + H <=> C2H5 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + H <=> C2H5 + C2H5""", +) + +entry( + index = 575, + label = "sC4H9 + H <=> C4H81 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H81 + H2""", +) + +entry( + index = 576, + label = "sC4H9 + H <=> C4H82 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H82 + H2""", +) + +entry( + index = 577, + label = "sC4H9 + O <=> CH3CHO + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + O <=> CH3CHO + C2H5""", +) + +entry( + index = 578, + label = "sC4H9 + OH <=> C4H81 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + OH <=> C4H81 + H2O""", +) + +entry( + index = 579, + label = "sC4H9 + OH <=> C4H82 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + OH <=> C4H82 + H2O""", +) + +entry( + index = 580, + label = "sC4H9 + O2 <=> C4H81 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.1e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + O2 <=> C4H81 + HO2""", +) + +entry( + index = 581, + label = "sC4H9 + O2 <=> C4H82 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + O2 <=> C4H82 + HO2""", +) + +entry( + index = 582, + label = "sC4H9 + HO2 <=> CH3CHO + C2H5 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + HO2 <=> CH3CHO + C2H5 + OH""", +) + +entry( + index = 583, + label = "sC4H9 + HCO <=> C4H10 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + HCO <=> C4H10 + CO""", +) + +entry( + index = 584, + label = "sC4H9 + CH3 <=> CH4 + C4H81", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + CH3 <=> CH4 + C4H81""", +) + +entry( + index = 585, + label = "sC4H9 + CH3 <=> CH4 + C4H82", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + CH3 <=> CH4 + C4H82""", +) + +entry( + index = 586, + label = "C3H6 + CH3 <=> iC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8003.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(2431.1,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> iC4H9""", +) + +entry( + index = 587, + label = "iC4H9 + H <=> iC4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.27e+56,'cm^6/(mol^2*s)'), n=-11.74, Ea=(6430.8,'cal/mol'), T0=(1,'K')), alpha=0.506, T3=(1266.6,'K'), T1=(1266.6,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC4H10""", +) + +entry( + index = 588, + label = "iC4H9 + H <=> iC3H7 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+35,'cm^3/(mol*s)'), n=-5.83, Ea=(22470,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC3H7 + CH3""", +) + +entry( + index = 589, + label = "iC4H9 + H <=> iC4H8 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC4H8 + H2""", +) + +entry( + index = 590, + label = "iC4H9 + O <=> iC3H7 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + O <=> iC3H7 + CH2O""", +) + +entry( + index = 591, + label = "iC4H9 + OH <=> iC4H8 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + OH <=> iC4H8 + H2O""", +) + +entry( + index = 592, + label = "iC4H9 + O2 <=> iC4H8 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + O2 <=> iC4H8 + HO2""", +) + +entry( + index = 593, + label = "iC4H9 + HO2 <=> iC3H7 + CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + HO2 <=> iC3H7 + CH2O + OH""", +) + +entry( + index = 594, + label = "iC4H9 + HCO <=> iC4H10 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + HCO <=> iC4H10 + CO""", +) + +entry( + index = 595, + label = "iC4H9 + CH3 <=> iC4H8 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + CH3 <=> iC4H8 + CH4""", +) + +entry( + index = 596, + label = "tC4H9 <=> iC4H8 + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+13,'s^-1'), n=0, Ea=(38150.4,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.9e+41,'cm^3/(mol*s)'), n=-7.36, Ea=(36631.7,'cal/mol'), T0=(1,'K')), alpha=0.293, T3=(649,'K'), T1=(60000,'K'), T2=(3425.9,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is tC4H9 <=> iC4H8 + H""", +) + +entry( + index = 597, + label = "tC4H9 + H <=> iC4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.47e+61,'cm^6/(mol^2*s)'), n=-12.94, Ea=(8000,'cal/mol'), T0=(1,'K')), T3=(1456.4,'K'), T1=(1000,'K'), T2=(10000.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC4H10""", +) + +entry( + index = 598, + label = "tC4H9 + H <=> iC3H7 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+36,'cm^3/(mol*s)'), n=-6.12, Ea=(25640,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC3H7 + CH3""", +) + +entry( + index = 599, + label = "tC4H9 + H <=> iC4H8 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC4H8 + H2""", +) + +entry( + index = 600, + label = "tC4H9 + O <=> iC4H8 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + O <=> iC4H8 + OH""", +) + +entry( + index = 601, + label = "tC4H9 + O <=> CH3COCH3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + O <=> CH3COCH3 + CH3""", +) + +entry( + index = 602, + label = "tC4H9 + OH <=> iC4H8 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + OH <=> iC4H8 + H2O""", +) + +entry( + index = 603, + label = "tC4H9 + O2 <=> iC4H8 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + O2 <=> iC4H8 + HO2""", +) + +entry( + index = 604, + label = "tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH""", +) + +entry( + index = 605, + label = "tC4H9 + HCO <=> iC4H10 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + HCO <=> iC4H10 + CO""", +) + +entry( + index = 606, + label = "tC4H9 + CH3 <=> iC4H8 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+15,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + CH3 <=> iC4H8 + CH4""", +) + +entry( + index = 607, + label = "CH3COCH3 + H <=> H2 + CH2CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3COCH3 + H <=> H2 + CH2CO + CH3""", +) + +entry( + index = 608, + label = "CH3COCH3 + O <=> OH + CH2CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3COCH3 + O <=> OH + CH2CO + CH3""", +) + +entry( + index = 609, + label = "CH3COCH3 + OH <=> H2O + CH2CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3COCH3 + OH <=> H2O + CH2CO + CH3""", +) + +entry( + index = 610, + label = "CH3 + CH3CO <=> CH3COCH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH3CO <=> CH3COCH3""", +) + +entry( + index = 611, + label = "nC3H7 + CH3 <=> C4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.68e+61,'cm^6/(mol^2*s)'), n=-13.24, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is nC3H7 + CH3 <=> C4H10""", +) + +entry( + index = 612, + label = "C2H5 + C2H5 <=> C4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.88e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.61e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5 + C2H5 <=> C4H10""", +) + +entry( + index = 613, + label = "C4H10 + H <=> pC4H9 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + H <=> pC4H9 + H2""", +) + +entry( + index = 614, + label = "C4H10 + H <=> sC4H9 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + H <=> sC4H9 + H2""", +) + +entry( + index = 615, + label = "C4H10 + O <=> pC4H9 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.9e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + O <=> pC4H9 + OH""", +) + +entry( + index = 616, + label = "C4H10 + O <=> sC4H9 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.6, Ea=(2580,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + O <=> sC4H9 + OH""", +) + +entry( + index = 617, + label = "C4H10 + OH <=> pC4H9 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.8, Ea=(954,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + OH <=> pC4H9 + H2O""", +) + +entry( + index = 618, + label = "C4H10 + OH <=> sC4H9 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-596,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + OH <=> sC4H9 + H2O""", +) + +entry( + index = 619, + label = "C4H10 + O2 <=> pC4H9 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + O2 <=> pC4H9 + HO2""", +) + +entry( + index = 620, + label = "C4H10 + O2 <=> sC4H9 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + O2 <=> sC4H9 + HO2""", +) + +entry( + index = 621, + label = "C4H10 + HO2 <=> pC4H9 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + HO2 <=> pC4H9 + H2O2""", +) + +entry( + index = 622, + label = "C4H10 + HO2 <=> sC4H9 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + HO2 <=> sC4H9 + H2O2""", +) + +entry( + index = 623, + label = "C4H10 + CH3 <=> pC4H9 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + CH3 <=> pC4H9 + CH4""", +) + +entry( + index = 624, + label = "C4H10 + CH3 <=> sC4H9 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + CH3 <=> sC4H9 + CH4""", +) + +entry( + index = 625, + label = "iC3H7 + CH3 <=> iC4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.4e+15,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.16e+61,'cm^6/(mol^2*s)'), n=-13.33, Ea=(3903.4,'cal/mol'), T0=(1,'K')), alpha=0.93106, T3=(1265.3,'K'), T1=(5469.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC3H7 + CH3 <=> iC4H10""", +) + +entry( + index = 626, + label = "iC4H10 + H <=> iC4H9 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + H <=> iC4H9 + H2""", +) + +entry( + index = 627, + label = "iC4H10 + H <=> tC4H9 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(600000,'cm^3/(mol*s)'), n=2.4, Ea=(2580,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + H <=> tC4H9 + H2""", +) + +entry( + index = 628, + label = "iC4H10 + O <=> iC4H9 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + O <=> iC4H9 + OH""", +) + +entry( + index = 629, + label = "iC4H10 + O <=> tC4H9 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.5, Ea=(1110,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + O <=> tC4H9 + OH""", +) + +entry( + index = 630, + label = "iC4H10 + OH <=> iC4H9 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.3e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + OH <=> iC4H9 + H2O""", +) + +entry( + index = 631, + label = "iC4H10 + OH <=> tC4H9 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.73e+10,'cm^3/(mol*s)'), n=0.51, Ea=(64,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + OH <=> tC4H9 + H2O""", +) + +entry( + index = 632, + label = "iC4H10 + HO2 <=> iC4H9 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + HO2 <=> iC4H9 + H2O2""", +) + +entry( + index = 633, + label = "iC4H10 + HO2 <=> tC4H9 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3600,'cm^3/(mol*s)'), n=2.55, Ea=(10500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + HO2 <=> tC4H9 + H2O2""", +) + +entry( + index = 634, + label = "iC4H10 + O2 <=> iC4H9 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + O2 <=> iC4H9 + HO2""", +) + +entry( + index = 635, + label = "iC4H10 + O2 <=> tC4H9 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + O2 <=> tC4H9 + HO2""", +) + +entry( + index = 636, + label = "iC4H10 + CH3 <=> iC4H9 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.36,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + CH3 <=> iC4H9 + CH4""", +) + +entry( + index = 637, + label = "iC4H10 + CH3 <=> tC4H9 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.9,'cm^3/(mol*s)'), n=3.46, Ea=(4600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + CH3 <=> tC4H9 + CH4""", +) + +entry( + index = 638, + label = "C6H2 + H <=> C6H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H2 + H <=> C6H3""", +) + +entry( + index = 639, + label = "C6H3 + H <=> C4H2 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H3 + H <=> C4H2 + C2H2""", +) + +entry( + index = 640, + label = "C6H3 + H <=> l-C6H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H3 + H <=> l-C6H4""", +) + +entry( + index = 641, + label = "C6H3 + H <=> C6H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H3 + H <=> C6H2 + H2""", +) + +entry( + index = 642, + label = "C6H3 + OH <=> C6H2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H3 + OH <=> C6H2 + H2O""", +) + +entry( + index = 643, + label = "l-C6H4 + H <=> C6H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+78,'cm^3/(mol*s)'), n=-19.72, Ea=(31400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is l-C6H4 + H <=> C6H5""", +) + +entry( + index = 644, + label = "l-C6H4 + H <=> o-C6H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+54,'cm^3/(mol*s)'), n=-11.7, Ea=(34500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is l-C6H4 + H <=> o-C6H4 + H""", +) + +entry( + index = 645, + label = "l-C6H4 + H <=> C6H3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is l-C6H4 + H <=> C6H3 + H2""", +) + +entry( + index = 646, + label = "l-C6H4 + OH <=> C6H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is l-C6H4 + OH <=> C6H3 + H2O""", +) + +entry( + index = 647, + label = "C4H2 + C2H2 <=> o-C6H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+78,'cm^3/(mol*s)'), n=-19.31, Ea=(67920,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + C2H2 <=> o-C6H4""", +) + +entry( + index = 648, + label = "o-C6H4 + OH <=> CO + C5H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is o-C6H4 + OH <=> CO + C5H5""", +) + +entry( + index = 649, + label = "C6H5 + CH3 <=> C6H5CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.38e+13,'cm^3/(mol*s)'), n=0, Ea=(46,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + CH3 <=> C6H5CH3""", +) + +entry( + index = 650, + label = "C6H5CH3 + O2 <=> C6H5CH2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(42992,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + O2 <=> C6H5CH2 + HO2""", +) + +entry( + index = 651, + label = "C6H5CH3 + OH <=> C6H5CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.62e+13,'cm^3/(mol*s)'), n=0, Ea=(2770,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + OH <=> C6H5CH2 + H2O""", +) + +entry( + index = 652, + label = "C6H5CH3 + OH <=> C6H4CH3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.333e+08,'cm^3/(mol*s)'), n=1.42, Ea=(1450,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + OH <=> C6H4CH3 + H2O""", +) + +entry( + index = 653, + label = "C6H5CH3 + H <=> C6H5CH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.259e+14,'cm^3/(mol*s)'), n=0, Ea=(8359,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + H <=> C6H5CH2 + H2""", +) + +entry( + index = 654, + label = "C6H5CH3 + H <=> C6H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + H <=> C6H6 + CH3""", +) + +entry( + index = 655, + label = "C6H5CH3 + O <=> OC6H4CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3795,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + O <=> OC6H4CH3 + H""", +) + +entry( + index = 656, + label = "C6H5CH3 + CH3 <=> C6H5CH2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.16e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + CH3 <=> C6H5CH2 + CH4""", +) + +entry( + index = 657, + label = "C6H5CH3 + C6H5 <=> C6H5CH2 + C6H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + C6H5 <=> C6H5CH2 + C6H6""", +) + +entry( + index = 658, + label = "C6H5CH3 + HO2 <=> C6H5CH2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.975e+11,'cm^3/(mol*s)'), n=0, Ea=(14069,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + HO2 <=> C6H5CH2 + H2O2""", +) + +entry( + index = 659, + label = "C6H5CH3 + HO2 <=> C6H4CH3 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(28810,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + HO2 <=> C6H4CH3 + H2O2""", +) + +entry( + index = 660, + label = "C6H5CH2 + H <=> C6H5CH3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.1e+103,'cm^6/(mol^2*s)'), n=-24.63, Ea=(14590,'cal/mol'), T0=(1,'K')), alpha=0.431, T3=(383,'K'), T1=(152,'K'), T2=(4730,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C6H5CH2 + H <=> C6H5CH3""", +) + +entry( + index = 661, + label = "C6H5CH2 + H <=> C6H5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+66,'cm^3/(mol*s)'), n=-13.94, Ea=(64580,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + H <=> C6H5 + CH3""", +) + +entry( + index = 662, + label = "C6H5CH2 + O <=> C6H5CHO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + O <=> C6H5CHO + H""", +) + +entry( + index = 663, + label = "C6H5CH2 + OH <=> C6H5CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + OH <=> C6H5CH2OH""", +) + +entry( + index = 664, + label = "C6H5CH2 + HO2 <=> C6H5CHO + H + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + HO2 <=> C6H5CHO + H + OH""", +) + +entry( + index = 665, + label = "C6H5CH2 + C6H5OH <=> C6H5CH3 + C6H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + C6H5OH <=> C6H5CH3 + C6H5O""", +) + +entry( + index = 666, + label = "C6H5CH2 + HOC6H4CH3 <=> C6H5CH3 + OC6H4CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + HOC6H4CH3 <=> C6H5CH3 + OC6H4CH3""", +) + +entry( + index = 667, + label = "C6H5CH2OH + OH <=> C6H5CHO + H2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2OH + OH <=> C6H5CHO + H2O + H""", +) + +entry( + index = 668, + label = "C6H5CH2OH + H <=> C6H5CHO + H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(8235,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2OH + H <=> C6H5CHO + H2 + H""", +) + +entry( + index = 669, + label = "C6H5CH2OH + H <=> C6H6 + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2OH + H <=> C6H6 + CH2OH""", +) + +entry( + index = 670, + label = "C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H""", +) + +entry( + index = 671, + label = "C6H5 + HCO <=> C6H5CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + HCO <=> C6H5CHO""", +) + +entry( + index = 672, + label = "C6H5CHO <=> C6H5CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.98e+15,'s^-1'), n=0, Ea=(86900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO <=> C6H5CO + H""", +) + +entry( + index = 673, + label = "C6H5CHO + O2 <=> C6H5CO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(38950,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + O2 <=> C6H5CO + HO2""", +) + +entry( + index = 674, + label = "C6H5CHO + OH <=> C6H5CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + OH <=> C6H5CO + H2O""", +) + +entry( + index = 675, + label = "C6H5CHO + H <=> C6H5CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + H <=> C6H5CO + H2""", +) + +entry( + index = 676, + label = "C6H5CHO + H <=> C6H6 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + H <=> C6H6 + HCO""", +) + +entry( + index = 677, + label = "C6H5CHO + O <=> C6H5CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + O <=> C6H5CO + OH""", +) + +entry( + index = 678, + label = "C6H5CHO + C6H5CH2 <=> C6H5CO + C6H5CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + C6H5CH2 <=> C6H5CO + C6H5CH3""", +) + +entry( + index = 679, + label = "C6H5CHO + CH3 <=> C6H5CO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + CH3 <=> C6H5CO + CH4""", +) + +entry( + index = 680, + label = "C6H5CHO + C6H5 <=> C6H5CO + C6H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + C6H5 <=> C6H5CO + C6H6""", +) + +entry( + index = 681, + label = "C6H5CO + H2O2 <=> C6H5CHO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CO + H2O2 <=> C6H5CHO + HO2""", +) + +entry( + index = 682, + label = "OC6H4CH3 + H <=> HOC6H4CH3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+93,'cm^6/(mol^2*s)'), n=-21.84, Ea=(13880,'cal/mol'), T0=(1,'K')), alpha=0.043, T3=(304.2,'K'), T1=(60000,'K'), T2=(5896.4,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is OC6H4CH3 + H <=> HOC6H4CH3""", +) + +entry( + index = 683, + label = "OC6H4CH3 + H <=> C6H5O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OC6H4CH3 + H <=> C6H5O + CH3""", +) + +entry( + index = 684, + label = "OC6H4CH3 + O <=> C6H4O2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OC6H4CH3 + O <=> C6H4O2 + CH3""", +) + +entry( + index = 685, + label = "HOC6H4CH3 + OH <=> OC6H4CH3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HOC6H4CH3 + OH <=> OC6H4CH3 + H2O""", +) + +entry( + index = 686, + label = "HOC6H4CH3 + H <=> OC6H4CH3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> OC6H4CH3 + H2""", +) + +entry( + index = 687, + label = "HOC6H4CH3 + H <=> C6H5CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.21e+13,'cm^3/(mol*s)'), n=0, Ea=(7910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> C6H5CH3 + OH""", +) + +entry( + index = 688, + label = "HOC6H4CH3 + H <=> C6H5OH + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> C6H5OH + CH3""", +) + +entry( + index = 689, + label = "C6H5CO <=> C6H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.27e+14,'s^-1'), n=0, Ea=(29013,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CO <=> C6H5 + CO""", +) + +entry( + index = 690, + label = "C6H5 + H <=> C6H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.6e+75,'cm^6/(mol^2*s)'), n=-16.3, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(0.1,'K'), T1=(584.9,'K'), T2=(6113,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C6H5 + H <=> C6H6""", +) + +entry( + index = 691, + label = "C6H6 + OH <=> C6H5 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(398500,'cm^3/(mol*s)'), n=2.286, Ea=(1058,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H6 + OH <=> C6H5 + H2O""", +) + +entry( + index = 692, + label = "C6H6 + OH <=> C6H5OH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H6 + OH <=> C6H5OH + H""", +) + +entry( + index = 693, + label = "C6H6 + O <=> C6H5O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H6 + O <=> C6H5O + H""", +) + +entry( + index = 694, + label = "C6H6 + O <=> C5H5 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H6 + O <=> C5H5 + HCO""", +) + +entry( + index = 695, + label = "C6H5 + H2 <=> C6H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(57070,'cm^3/(mol*s)'), n=2.43, Ea=(6273,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + H2 <=> C6H6 + H""", +) + +entry( + index = 696, + label = "C6H5 <=> o-C6H4 + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+12,'s^-1'), n=0.616, Ea=(77313,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+84,'cm^3/(mol*s)'), n=-18.866, Ea=(90064,'cal/mol'), T0=(1,'K')), alpha=0.902, T3=(696,'K'), T1=(358,'K'), T2=(3856,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C6H5 <=> o-C6H4 + H""", +) + +entry( + index = 697, + label = "C6H5 + H <=> o-C6H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=1.1, Ea=(24500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + H <=> o-C6H4 + H2""", +) + +entry( + index = 698, + label = "C6H5 + O2 <=> C6H5O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6120,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + O2 <=> C6H5O + O""", +) + +entry( + index = 699, + label = "C6H5 + O2 <=> C6H4O2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8980,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + O2 <=> C6H4O2 + H""", +) + +entry( + index = 700, + label = "C6H5 + O <=> C5H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + O <=> C5H5 + CO""", +) + +entry( + index = 701, + label = "C6H5 + OH <=> C6H5O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + OH <=> C6H5O + H""", +) + +entry( + index = 702, + label = "C6H5 + HO2 <=> C6H5O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + HO2 <=> C6H5O + OH""", +) + +entry( + index = 703, + label = "C6H5 + HO2 <=> C6H6 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + HO2 <=> C6H6 + O2""", +) + +entry( + index = 704, + label = "C6H5 + CH4 <=> C6H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00389,'cm^3/(mol*s)'), n=4.57, Ea=(5256,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + CH4 <=> C6H6 + CH3""", +) + +entry( + index = 705, + label = "C6H5 + C2H6 <=> C6H6 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e+11,'cm^3/(mol*s)'), n=0, Ea=(4443,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + C2H6 <=> C6H6 + C2H5""", +) + +entry( + index = 706, + label = "C6H5 + CH2O <=> C6H6 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(85500,'cm^3/(mol*s)'), n=2.19, Ea=(38,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + CH2O <=> C6H6 + HCO""", +) + +entry( + index = 707, + label = "C6H4O2 <=> C5H4O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.4e+11,'s^-1'), n=0, Ea=(59000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H4O2 <=> C5H4O + CO""", +) + +entry( + index = 708, + label = "C6H4O2 + H <=> CO + C5H5O(1,3)", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H4O2 + H <=> CO + C5H5O(1,3)""", +) + +# entry( +# index = 709, +# label = "C6H4O2 + O <=> CO + CO + C2H2 + CH2CO", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), +# shortDesc = """The chemkin file reaction is C6H4O2 + O <=> CO + CO + C2H2 + CH2CO""", +# ) + +entry( + index = 710, + label = "C6H5O + H <=> C5H5 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5O + H <=> C5H5 + HCO""", +) + +entry( + index = 711, + label = "C6H5O + H <=> C5H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5O + H <=> C5H6 + CO""", +) + +entry( + index = 712, + label = "C6H5O <=> CO + C5H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.76e+54,'s^-1'), n=-12.06, Ea=(72800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5O <=> CO + C5H5""", +) + +entry( + index = 713, + label = "C6H5O + O <=> C6H4O2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+10,'cm^3/(mol*s)'), n=0.47, Ea=(795,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5O + O <=> C6H4O2 + H""", +) + +entry( + index = 714, + label = "C6H5OH <=> C5H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(60808,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5OH <=> C5H6 + CO""", +) + +entry( + index = 715, + label = "C6H5OH + OH <=> C6H5O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.95e+06,'cm^3/(mol*s)'), n=2, Ea=(-1312,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5OH + OH <=> C6H5O + H2O""", +) + +entry( + index = 716, + label = "C6H5OH + H <=> C6H5O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12398,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5OH + H <=> C6H5O + H2""", +) + +entry( + index = 717, + label = "C6H5OH + O <=> C6H5O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.81e+13,'cm^3/(mol*s)'), n=0, Ea=(7352,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5OH + O <=> C6H5O + OH""", +) + +entry( + index = 718, + label = "C6H5OH + C2H3 <=> C6H5O + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5OH + C2H3 <=> C6H5O + C2H4""", +) + +entry( + index = 719, + label = "C6H5OH + nC4H5 <=> C6H5O + C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5OH + nC4H5 <=> C6H5O + C4H6""", +) + +entry( + index = 720, + label = "C6H5OH + C6H5 <=> C6H5O + C6H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.91e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5OH + C6H5 <=> C6H5O + C6H6""", +) + +entry( + index = 721, + label = "C5H6 + H <=> C2H2 + aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.74e+36,'cm^3/(mol*s)'), n=-6.18, Ea=(32890,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + H <=> C2H2 + aC3H5""", +) + +entry( + index = 722, + label = "C5H6 + H <=> lC5H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.27e+126,'cm^3/(mol*s)'), n=-32.3, Ea=(82348,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + H <=> lC5H7""", +) + +entry( + index = 723, + label = "C5H6 + H <=> C5H5 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.03e+08,'cm^3/(mol*s)'), n=1.71, Ea=(5590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + H <=> C5H5 + H2""", +) + +entry( + index = 724, + label = "C5H6 + O <=> C5H5 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(47700,'cm^3/(mol*s)'), n=2.71, Ea=(1106,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + O <=> C5H5 + OH""", +) + +entry( + index = 725, + label = "C5H6 + O <=> C5H5O(1,3) + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(8.91e+12,'cm^3/(mol*s)'), n=-0.15, Ea=(590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=-0.06, Ea=(200,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is C5H6 + O <=> C5H5O(1,3) + H""", +) + +entry( + index = 726, + label = "C5H6 + O <=> nC4H5 + CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.7e+51,'cm^3/(mol*s)'), n=-11.09, Ea=(33240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + O <=> nC4H5 + CO + H""", +) + +entry( + index = 727, + label = "C5H6 + OH <=> C5H5 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + OH <=> C5H5 + H2O""", +) + +entry( + index = 728, + label = "C5H6 + HO2 <=> C5H5 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(11000,'cm^3/(mol*s)'), n=2.6, Ea=(12900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + HO2 <=> C5H5 + H2O2""", +) + +entry( + index = 729, + label = "C5H6 + O2 <=> C5H5 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(37150,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + O2 <=> C5H5 + HO2""", +) + +entry( + index = 730, + label = "C5H6 + HCO <=> C5H5 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.08e+08,'cm^3/(mol*s)'), n=1.9, Ea=(16000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + HCO <=> C5H5 + CH2O""", +) + +entry( + index = 731, + label = "C5H6 + CH3 <=> C5H5 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.18,'cm^3/(mol*s)'), n=4, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + CH3 <=> C5H5 + CH4""", +) + +entry( + index = 732, + label = "C5H5 + H <=> C5H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+80,'cm^6/(mol^2*s)'), n=-18.28, Ea=(12994,'cal/mol'), T0=(1,'K')), alpha=0.068, T3=(400.7,'K'), T1=(4135.8,'K'), T2=(5501.9,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C5H5 + H <=> C5H6""", +) + +entry( + index = 733, + label = "C5H5 + O2 <=> C5H5O(2,4) + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.78e+15,'cm^3/(mol*s)'), n=-0.73, Ea=(48740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O2 <=> C5H5O(2,4) + O""", +) + +entry( + index = 734, + label = "C5H5 + O <=> C5H5O(2,4)", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e-12,'cm^3/(mol*s)'), n=5.87, Ea=(-17310,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O <=> C5H5O(2,4)""", +) + +entry( + index = 735, + label = "C5H5 + O <=> C5H4O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.81e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(20,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O <=> C5H4O + H""", +) + +entry( + index = 736, + label = "C5H5 + O <=> nC4H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=-0.17, Ea=(440,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O <=> nC4H5 + CO""", +) + +entry( + index = 737, + label = "C5H5 + OH <=> C5H4OH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.51e+57,'cm^3/(mol*s)'), n=-12.18, Ea=(48350,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H4OH + H""", +) + +entry( + index = 738, + label = "C5H5 + OH <=> C5H5O(2,4) + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.36e+51,'cm^3/(mol*s)'), n=-10.46, Ea=(57100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H5O(2,4) + H""", +) + +entry( + index = 739, + label = "C5H5 + HO2 <=> C5H5O(2,4) + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.27e+29,'cm^3/(mol*s)'), n=-4.69, Ea=(11650,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + HO2 <=> C5H5O(2,4) + OH""", +) + +entry( + index = 740, + label = "C5H5 + OH <=> C5H5OH", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.49e+14,'cm^3/(mol*s)'), n=-0.85, Ea=(-2730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+43,'cm^3/(mol*s)'), n=-8.76, Ea=(18730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+59,'cm^3/(mol*s)'), n=-13.08, Ea=(33450,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H5OH""", +) + +entry( + index = 741, + label = "C5H5 + O2 <=> C5H4O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0.08, Ea=(18000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O2 <=> C5H4O + OH""", +) + +entry( + index = 742, + label = "C5H5OH + H <=> C5H5O(2,4) + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(15400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5OH + H <=> C5H5O(2,4) + H2""", +) + +entry( + index = 743, + label = "C5H5OH + H <=> C5H4OH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(1492,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5OH + H <=> C5H4OH + H2""", +) + +entry( + index = 744, + label = "C5H5OH + OH <=> C5H5O(2,4) + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5OH + OH <=> C5H5O(2,4) + H2O""", +) + +entry( + index = 745, + label = "C5H5OH + OH <=> C5H4OH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5OH + OH <=> C5H4OH + H2O""", +) + +entry( + index = 746, + label = "C5H5O(2,4) + H <=> C5H5OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5O(2,4) + H <=> C5H5OH""", +) + +entry( + index = 747, + label = "C5H5O(2,4) <=> C5H4O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5O(2,4) <=> C5H4O + H""", +) + +entry( + index = 748, + label = "C5H5O(2,4) + O2 <=> C5H4O + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5O(2,4) + O2 <=> C5H4O + HO2""", +) + +entry( + index = 749, + label = "C5H4O + H <=> C5H5O(1,3)", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H4O + H <=> C5H5O(1,3)""", +) + +entry( + index = 750, + label = "C5H5O(1,3) <=> c-C4H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(36000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5O(1,3) <=> c-C4H5 + CO""", +) + +entry( + index = 751, + label = "C5H5O(1,3) + O2 <=> C5H4O + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5O(1,3) + O2 <=> C5H4O + HO2""", +) + +entry( + index = 752, + label = "C5H4OH <=> C5H4O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e+13,'s^-1'), n=0, Ea=(48000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H4OH <=> C5H4O + H""", +) + +entry( + index = 753, + label = "C5H4O <=> C2H2 + C2H2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+41,'s^-1'), n=-7.87, Ea=(98700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H4O <=> C2H2 + C2H2 + CO""", +) + +entry( + index = 754, + label = "C5H4O + H <=> CO + c-C4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H4O + H <=> CO + c-C4H5""", +) + +entry( + index = 755, + label = "C5H4O + O <=> CO + HCO + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-858,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H4O + O <=> CO + HCO + C3H3""", +) + +entry( + index = 756, + label = "c-C4H5 + H <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 + H <=> C4H6""", +) + +entry( + index = 757, + label = "c-C4H5 + H <=> C2H4 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 + H <=> C2H4 + C2H2""", +) + +entry( + index = 758, + label = "c-C4H5 + O <=> CH2CHO + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 + O <=> CH2CHO + C2H2""", +) + +entry( + index = 759, + label = "c-C4H5 + O2 <=> CH2CHO + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 + O2 <=> CH2CHO + CH2CO""", +) + +entry( + index = 760, + label = "c-C4H5 <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'s^-1'), n=0, Ea=(52000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 <=> C4H4 + H""", +) + +entry( + index = 761, + label = "c-C4H5 <=> C2H3 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 <=> C2H3 + C2H2""", +) + +entry( + index = 762, + label = "aC3H5 + C2H3 <=> lC5H7 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + C2H3 <=> lC5H7 + H""", +) + +entry( + index = 763, + label = "lC5H7 + O <=> C2H3CHO + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is lC5H7 + O <=> C2H3CHO + C2H3""", +) + +entry( + index = 764, + label = "lC5H7 + OH <=> C2H3CHO + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is lC5H7 + OH <=> C2H3CHO + C2H4""", +) + +entry( + index = 765, + label = "C2H5OH <=> CH3 + CH2OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(82000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+16,'cm^3/(mol*s)'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5OH <=> CH3 + CH2OH""", +) + +entry( + index = 766, + label = "C2H5OH <=> C2H4 + H2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5OH <=> C2H4 + H2O""", +) + +entry( + index = 767, + label = "C2H5OH + OH <=> C2H4OH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0.39, Ea=(716.5,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + OH <=> C2H4OH + H2O""", +) + +entry( + index = 768, + label = "C2H5OH + OH <=> CH3CHOH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.09e+10,'cm^3/(mol*s)'), n=0.49, Ea=(-379.8,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + OH <=> CH3CHOH + H2O""", +) + +entry( + index = 769, + label = "C2H5OH + OH <=> CH3CH2O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.05e+10,'cm^3/(mol*s)'), n=0.79, Ea=(716.9,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + OH <=> CH3CH2O + H2O""", +) + +entry( + index = 770, + label = "C2H5OH + H <=> C2H4OH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(5098,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + H <=> C2H4OH + H2""", +) + +entry( + index = 771, + label = "C2H5OH + H <=> CH3CHOH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.58e+07,'cm^3/(mol*s)'), n=1.65, Ea=(2827,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + H <=> CH3CHOH + H2""", +) + +entry( + index = 772, + label = "C2H5OH + H <=> CH3CH2O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(3038,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + H <=> CH3CH2O + H2""", +) + +entry( + index = 773, + label = "C2H5OH + O <=> C2H4OH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.41e+07,'cm^3/(mol*s)'), n=1.7, Ea=(5459,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + O <=> C2H4OH + OH""", +) + +entry( + index = 774, + label = "C2H5OH + O <=> CH3CHOH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=1.85, Ea=(1824,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + O <=> CH3CHOH + OH""", +) + +entry( + index = 775, + label = "C2H5OH + O <=> CH3CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=2, Ea=(4448,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + O <=> CH3CH2O + OH""", +) + +entry( + index = 776, + label = "C2H5OH + CH3 <=> C2H4OH + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(219,'cm^3/(mol*s)'), n=3.18, Ea=(9622,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> C2H4OH + CH4""", +) + +entry( + index = 777, + label = "C2H5OH + CH3 <=> CH3CHOH + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(728,'cm^3/(mol*s)'), n=2.99, Ea=(7948,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> CH3CHOH + CH4""", +) + +entry( + index = 778, + label = "C2H5OH + CH3 <=> CH3CH2O + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(145,'cm^3/(mol*s)'), n=2.99, Ea=(7649,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> CH3CH2O + CH4""", +) + +entry( + index = 779, + label = "C2H5OH + HO2 <=> CH3CHOH + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10750,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> CH3CHOH + H2O2""", +) + +entry( + index = 780, + label = "C2H5OH + HO2 <=> C2H4OH + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(24300,'cm^3/(mol*s)'), n=2.55, Ea=(15750,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> C2H4OH + H2O2""", +) + +entry( + index = 781, + label = "C2H5OH + HO2 <=> CH3CH2O + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> CH3CH2O + H2O2""", +) + +entry( + index = 782, + label = "CH3CH2O <=> CH3CHO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.6e+34,'cm^3/(mol*s)'), n=-5.89, Ea=(25274,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH3CH2O <=> CH3CHO + H""", +) + +entry( + index = 783, + label = "CH3CH2O <=> CH3 + CH2O", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.35e+37,'cm^3/(mol*s)'), n=-6.96, Ea=(23800,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH3CH2O <=> CH3 + CH2O""", +) + +entry( + index = 784, + label = "CH3CH2O + O2 <=> CH3CHO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CH2O + O2 <=> CH3CHO + HO2""", +) + +entry( + index = 785, + label = "CH3CH2O + CO <=> C2H5 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(468,'cm^3/(mol*s)'), n=3.16, Ea=(5380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CH2O + CO <=> C2H5 + CO2""", +) + +entry( + index = 786, + label = "CH3CH2O + H <=> CH3 + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CH2O + H <=> CH3 + CH2OH""", +) + +entry( + index = 787, + label = "CH3CH2O + H <=> C2H4 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CH2O + H <=> C2H4 + H2O""", +) + +entry( + index = 788, + label = "CH3CH2O + OH <=> CH3CHO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CH2O + OH <=> CH3CHO + H2O""", +) + +entry( + index = 789, + label = "CH3CHOH + O2 <=> CH3CHO + HO2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(5017,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.43e+14,'cm^3/(mol*s)'), n=-1.2, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH3CHOH + O2 <=> CH3CHO + HO2""", +) + +entry( + index = 790, + label = "CH3CHOH + O <=> CH3CHO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOH + O <=> CH3CHO + OH""", +) + +entry( + index = 791, + label = "CH3CHOH + H <=> C2H4 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOH + H <=> C2H4 + H2O""", +) + +entry( + index = 792, + label = "CH3CHOH + H <=> CH3 + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOH + H <=> CH3 + CH2OH""", +) + +entry( + index = 793, + label = "CH3CHOH + HO2 <=> CH3CHO + OH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOH + HO2 <=> CH3CHO + OH + OH""", +) + +entry( + index = 794, + label = "CH3CHOH + OH <=> CH3CHO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOH + OH <=> CH3CHO + H2O""", +) + +entry( + index = 795, + label = "CH3CHOH <=> CH3CHO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH3CHOH <=> CH3CHO + H""", +) + +entry( + index = 796, + label = "C2H4OH + O2 <=> HOC2H4O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4OH + O2 <=> HOC2H4O2""", +) + +entry( + index = 797, + label = "HOC2H4O2 <=> CH2O + CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+11,'s^-1'), n=0, Ea=(24500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HOC2H4O2 <=> CH2O + CH2O + OH""", +) + +entry( + index = 798, + label = "C2H4 + OH <=> C2H4OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e+11,'cm^3/(mol*s)'), n=0, Ea=(-2385,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + OH <=> C2H4OH""", +) + +entry( + index = 799, + label = "C2H5 + HO2 <=> CH3CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> CH3CH2O + OH""", +) + +entry( + index = 800, + label = "CF3-CHF <=> CHF:CF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3-CHF <=> CHF:CF2 + F""", +) + +entry( + index = 801, + label = "CH2F + H <=> CH2* + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + H <=> CH2* + HF""", +) + +entry( + index = 802, + label = "CH2F + H <=> CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + H <=> CHF + H2""", +) + +entry( + index = 803, + label = "CHF3 + H <=> CF3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.83e+06,'cm^3/(mol*s)'), n=2.06, Ea=(12300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + H <=> CF3 + H2""", +) + +entry( + index = 804, + label = "CHF3 + H <=> CH2F2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + H <=> CH2F2 + F""", +) + +entry( + index = 805, + label = "CHF + H <=> CH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + H <=> CH + HF""", +) + +entry( + index = 806, + label = "CHF + H <=> CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + H <=> CF + H2""", +) + +entry( + index = 807, + label = "CH + HF <=> CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + HF <=> CF + H2""", +) + +entry( + index = 808, + label = "CO + F <=> CF:O", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 18.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CO + F <=> CF:O""", +) + +entry( + index = 809, + label = "CF:O + H <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + H <=> CO + HF""", +) + +entry( + index = 810, + label = "CH2F + O <=> CHF:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + O <=> CHF:O + H""", +) + +entry( + index = 811, + label = "CHF2 + O <=> CF2:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + O <=> CF2:O + H""", +) + +entry( + index = 812, + label = "CF3 + O <=> CF2:O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + O <=> CF2:O + F""", +) + +entry( + index = 813, + label = "CH2F + OH <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + OH <=> CH2O + HF""", +) + +entry( + index = 814, + label = "CHF2 + OH <=> CHF:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + OH <=> CHF:O + HF""", +) + +entry( + index = 815, + label = "CF3 + OH <=> CF2:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + OH <=> CF2:O + HF""", +) + +entry( + index = 816, + label = "CH2F + CF2 <=> CHF:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CHF:CF2 + H""", +) + +entry( + index = 817, + label = "CF:O + CHF2 <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CHF2 <=> CF2CO + HF""", +) + +entry( + index = 818, + label = "CF2CO + H <=> CHF2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2CO + H <=> CHF2 + CO""", +) + +entry( + index = 819, + label = "HF <=> H + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.12e+13,'cm^3/(mol*s)'), n=0, Ea=(99320,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is HF <=> H + F""", +) + +entry( + index = 820, + label = "H2 + F <=> H + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2 + F <=> H + HF""", +) + +entry( + index = 821, + label = "OH + F <=> O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OH + F <=> O + HF""", +) + +entry( + index = 822, + label = "HO2 + F <=> O2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + F <=> O2 + HF""", +) + +entry( + index = 823, + label = "H2O + F <=> OH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2O + F <=> OH + HF""", +) + +entry( + index = 824, + label = "H2O2 + F <=> HO2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2O2 + F <=> HO2 + HF""", +) + +entry( + index = 825, + label = "CH3F <=> CH2* + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3F <=> CH2* + HF""", +) + +entry( + index = 826, + label = "CHF + H2 <=> CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.25e+17,'cm^3/(mol*s)'), n=-2.85, Ea=(13000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + H2 <=> CH3F""", +) + +entry( + index = 827, + label = "CH2F + H <=> CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.03e+21,'cm^3/(mol*s)'), n=-3.38, Ea=(3460,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + H <=> CH3F""", +) + +entry( + index = 828, + label = "CHF + HF <=> CH2F2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF + HF <=> CH2F2""", +) + +entry( + index = 829, + label = "CF2 + H2 <=> CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=-0.71, Ea=(40900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + H2 <=> CH2F2""", +) + +entry( + index = 830, + label = "CHF2 + H <=> CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H <=> CH2F2""", +) + +entry( + index = 831, + label = "CHF3 <=> CF2 + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.41e+30,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF3 <=> CF2 + HF""", +) + +entry( + index = 832, + label = "CF4 <=> CF3 + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF4 <=> CF3 + F""", +) + +entry( + index = 833, + label = "CH2* + HF <=> CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + HF <=> CHF + H2""", +) + +entry( + index = 834, + label = "CH3 + F <=> CH2* + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + F <=> CH2* + HF""", +) + +entry( + index = 835, + label = "CH3 + F <=> CH2F + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + F <=> CH2F + H""", +) + +entry( + index = 836, + label = "CHF + HF <=> CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.77e+06,'cm^3/(mol*s)'), n=1.35, Ea=(17900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + HF <=> CF2 + H2""", +) + +entry( + index = 837, + label = "CHF2 + H <=> CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H <=> CHF + HF""", +) + +entry( + index = 838, + label = "CHF2 + H <=> CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H <=> CF2 + H2""", +) + +entry( + index = 839, + label = "CH2F + F <=> CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + F <=> CHF + HF""", +) + +entry( + index = 840, + label = "CF3 + H <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + H <=> CF2 + HF""", +) + +entry( + index = 841, + label = "CHF2 + F <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + F <=> CF2 + HF""", +) + +entry( + index = 842, + label = "CH3F + H <=> CH2F + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3, Ea=(5300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + H <=> CH2F + H2""", +) + +entry( + index = 843, + label = "CH2F2 + H <=> CHF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1650,'cm^3/(mol*s)'), n=3, Ea=(5600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + H <=> CHF2 + H2""", +) + +entry( + index = 844, + label = "CH3F + H <=> CH3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.75e+14,'cm^3/(mol*s)'), n=0, Ea=(31400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + H <=> CH3 + HF""", +) + +entry( + index = 845, + label = "CH2F2 + H <=> CH2F + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+13,'cm^3/(mol*s)'), n=0, Ea=(34100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + H <=> CH2F + HF""", +) + +entry( + index = 846, + label = "CHF3 + H <=> CHF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.11e+08,'cm^3/(mol*s)'), n=1.77, Ea=(39800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + H <=> CHF2 + HF""", +) + +entry( + index = 847, + label = "CF4 + H <=> CF3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.07e+09,'cm^3/(mol*s)'), n=1.58, Ea=(41330,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + H <=> CF3 + HF""", +) + +entry( + index = 848, + label = "CF4 + H <=> CHF3 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + H <=> CHF3 + F""", +) + +entry( + index = 849, + label = "CH3F + O <=> CH2F + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+07,'cm^3/(mol*s)'), n=1.5, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + O <=> CH2F + OH""", +) + +entry( + index = 850, + label = "CH2F2 + O <=> CHF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.25e+07,'cm^3/(mol*s)'), n=1.5, Ea=(6100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + O <=> CHF2 + OH""", +) + +entry( + index = 851, + label = "CHF3 + O <=> CF3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.07e+14,'cm^3/(mol*s)'), n=0, Ea=(18950,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + O <=> CF3 + OH""", +) + +entry( + index = 852, + label = "CH3F + OH <=> CH2F + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + OH <=> CH2F + H2O""", +) + +entry( + index = 853, + label = "CH2F2 + OH <=> CHF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + OH <=> CHF2 + H2O""", +) + +entry( + index = 854, + label = "CHF3 + OH <=> CF3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.55, Ea=(3670,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + OH <=> CF3 + H2O""", +) + +entry( + index = 855, + label = "CH2F + H2O2 <=> CH3F + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + H2O2 <=> CH3F + HO2""", +) + +entry( + index = 856, + label = "CHF2 + H2O2 <=> CH2F2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H2O2 <=> CH2F2 + HO2""", +) + +entry( + index = 857, + label = "CF3 + H2O2 <=> CHF3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + H2O2 <=> CHF3 + HO2""", +) + +entry( + index = 858, + label = "CH3F + CH3 <=> CH2F + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CH3 <=> CH2F + CH4""", +) + +entry( + index = 859, + label = "CH2F2 + CH3 <=> CHF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CH3 <=> CHF2 + CH4""", +) + +entry( + index = 860, + label = "CF3 + CH4 <=> CHF3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.34e+11,'cm^3/(mol*s)'), n=0, Ea=(10920,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CH4 <=> CHF3 + CH3""", +) + +entry( + index = 861, + label = "CH3F + C2H3 <=> CH2F + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + C2H3 <=> CH2F + C2H4""", +) + +entry( + index = 862, + label = "CH2F2 + C2H3 <=> CHF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + C2H3 <=> CHF2 + C2H4""", +) + +entry( + index = 863, + label = "CF3 + C2H4 <=> CHF3 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + C2H4 <=> CHF3 + C2H3""", +) + +entry( + index = 864, + label = "CH3F + CF3 <=> CH2F + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.75e+11,'cm^3/(mol*s)'), n=0, Ea=(11210,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CF3 <=> CH2F + CHF3""", +) + +entry( + index = 865, + label = "CH2F2 + CH2F <=> CHF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CH2F <=> CHF2 + CH3F""", +) + +entry( + index = 866, + label = "CH2F2 + CF3 <=> CHF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.27e+11,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CF3 <=> CHF2 + CHF3""", +) + +entry( + index = 867, + label = "CH3OH + CH2F <=> CH3O + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CH2F <=> CH3O + CH3F""", +) + +entry( + index = 868, + label = "CH3OH + CHF2 <=> CH3O + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CHF2 <=> CH3O + CH2F2""", +) + +entry( + index = 869, + label = "CH3OH + CF3 <=> CH3O + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(5500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CF3 <=> CH3O + CHF3""", +) + +entry( + index = 870, + label = "CH3OH + CH2F <=> CH2OH + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CH2F <=> CH2OH + CH3F""", +) + +entry( + index = 871, + label = "CH3OH + CHF2 <=> CH2OH + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(9300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CHF2 <=> CH2OH + CH2F2""", +) + +entry( + index = 872, + label = "CH3OH + CF3 <=> CH2OH + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(5700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CF3 <=> CH2OH + CHF3""", +) + +entry( + index = 873, + label = "CH2O + CH2F <=> HCO + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(8300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CH2F <=> HCO + CH3F""", +) + +entry( + index = 874, + label = "CH2O + CHF2 <=> HCO + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(7800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CHF2 <=> HCO + CH2F2""", +) + +entry( + index = 875, + label = "CH2O + CF3 <=> HCO + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(4600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CF3 <=> HCO + CHF3""", +) + +entry( + index = 876, + label = "HCO + CH2F <=> CO + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CH2F <=> CO + CH3F""", +) + +entry( + index = 877, + label = "HCO + CHF2 <=> CO + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CO + CH2F2""", +) + +entry( + index = 878, + label = "HCO + CF3 <=> CO + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CF3 <=> CO + CHF3""", +) + +entry( + index = 879, + label = "HCO + CH2F <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CH2F <=> CH2CO + HF""", +) + +entry( + index = 880, + label = "HCO + CHF2 <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CHFCO + HF""", +) + +entry( + index = 881, + label = "HCO + CF3 <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CF3 <=> CF2CO + HF""", +) + +entry( + index = 882, + label = "CH2F + O2 => CHF:O + O + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(28500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + O2 => CHF:O + O + H""", +) + +entry( + index = 883, + label = "CHF2 + O2 => CF2:O + O + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(16500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + O2 => CF2:O + O + H""", +) + +entry( + index = 884, + label = "CF3 + O2 <=> CF3O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + O2 <=> CF3O + O""", +) + +entry( + index = 885, + label = "CH2F + HO2 => CHF:O + OH + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + HO2 => CHF:O + OH + H""", +) + +entry( + index = 886, + label = "CHF2 + HO2 => CF2:O + OH + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + HO2 => CF2:O + OH + H""", +) + +entry( + index = 887, + label = "CF3 + HO2 <=> CF3O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CF3O + OH""", +) + +entry( + index = 888, + label = "CH2F + HO2 <=> CH3F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + HO2 <=> CH3F + O2""", +) + +entry( + index = 889, + label = "CHF2 + HO2 <=> CH2F2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + HO2 <=> CH2F2 + O2""", +) + +entry( + index = 890, + label = "CF3 + HO2 <=> CHF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CHF3 + O2""", +) + +entry( + index = 891, + label = "CF3O <=> CF2:O + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CF3O <=> CF2:O + F""", +) + +entry( + index = 892, + label = "CF3O + H <=> CF2:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + H <=> CF2:O + HF""", +) + +entry( + index = 893, + label = "CF3O + H2 => CF2:O + HF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + H2 => CF2:O + HF + H""", +) + +entry( + index = 894, + label = "CF3O + H2O => CF2:O + HF + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + H2O => CF2:O + HF + OH""", +) + +entry( + index = 895, + label = "CF3O + CH4 => CF2:O + HF + CH3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + CH4 => CF2:O + HF + CH3""", +) + +entry( + index = 896, + label = "CF3O + C2H6 => CF2:O + HF + C2H5", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + C2H6 => CF2:O + HF + C2H5""", +) + +entry( + index = 897, + label = "CF3O + C2H4 => CF2:O + HF + C2H3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + C2H4 => CF2:O + HF + C2H3""", +) + +entry( + index = 898, + label = "CF3O + C2H2 => CF2:O + CH2:CF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + C2H2 => CF2:O + CH2:CF""", +) + +entry( + index = 899, + label = "CF3O + CH2O => CF2:O + HF + HCO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + CH2O => CF2:O + HF + HCO""", +) + +entry( + index = 900, + label = "CF3O + HCO => CF2:O + HF + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + HCO => CF2:O + HF + CO""", +) + +entry( + index = 901, + label = "CHF + O2 <=> CHF:O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(16500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + O2 <=> CHF:O + O""", +) + +entry( + index = 902, + label = "CF2 + O2 <=> CF2:O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + O2 <=> CF2:O + O""", +) + +entry( + index = 903, + label = "CHF + O <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + O <=> CO + HF""", +) + +entry( + index = 904, + label = "CF2 + O <=> CF:O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + O <=> CF:O + F""", +) + +entry( + index = 905, + label = "CHF + OH <=> CHF:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + OH <=> CHF:O + H""", +) + +entry( + index = 906, + label = "CF2 + OH <=> CF2:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + OH <=> CF2:O + H""", +) + +entry( + index = 907, + label = "CHF + OH <=> HCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + OH <=> HCO + HF""", +) + +entry( + index = 908, + label = "CF2 + OH <=> CF:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + OH <=> CF:O + HF""", +) + +entry( + index = 909, + label = "CHF + HO2 <=> CHF:O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + HO2 <=> CHF:O + OH""", +) + +entry( + index = 910, + label = "CF2 + HO2 <=> CF2:O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CF2:O + OH""", +) + +entry( + index = 911, + label = "CHF + HO2 <=> CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + HO2 <=> CH2F + O2""", +) + +entry( + index = 912, + label = "CF2 + HO2 <=> CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CHF2 + O2""", +) + +entry( + index = 913, + label = "CHF + H2O <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + H2O <=> CH2O + HF""", +) + +entry( + index = 914, + label = "CF2 + H2O <=> CHF:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + H2O <=> CHF:O + HF""", +) + +entry( + index = 915, + label = "CF2 <=> CF + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF2 <=> CF + F""", +) + +entry( + index = 916, + label = "CF2 + H <=> CF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + H <=> CF + HF""", +) + +entry( + index = 917, + label = "CH2O + CHF <=> HCO + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CHF <=> HCO + CH2F""", +) + +entry( + index = 918, + label = "CH2O + CHF <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CHF <=> CH2CO + HF""", +) + +entry( + index = 919, + label = "CH2O + CF2 <=> HCO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CF2 <=> HCO + CHF2""", +) + +entry( + index = 920, + label = "CH2O + CF2 <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CF2 <=> CHFCO + HF""", +) + +entry( + index = 921, + label = "HCO + CHF <=> CO + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CHF <=> CO + CH2F""", +) + +entry( + index = 922, + label = "HCO + CF2 <=> CO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CF2 <=> CO + CHF2""", +) + +entry( + index = 923, + label = "CF + O2 <=> CF:O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + O2 <=> CF:O + O""", +) + +entry( + index = 924, + label = "CF + H2O <=> CHF:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + H2O <=> CHF:O + H""", +) + +entry( + index = 925, + label = "CF + H <=> C + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + H <=> C + HF""", +) + +entry( + index = 926, + label = "CF + O <=> CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + O <=> CO + F""", +) + +entry( + index = 927, + label = "CF + OH <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + OH <=> CO + HF""", +) + +entry( + index = 928, + label = "CF + HO2 => CF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + HO2 => CF:O + OH""", +) + +entry( + index = 929, + label = "CF + CH3 => CH2:CF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + CH3 => CH2:CF + H""", +) + +entry( + index = 930, + label = "CF + C2H3 => C2HF + CH2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + C2H3 => C2HF + CH2""", +) + +entry( + index = 931, + label = "CF + CH2 => C2HF + H", + degeneracy = 1.0, + duplicate = True, + reversible = False, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF + CH2 => C2HF + H""", +) + +entry( + index = 932, + label = "CF + CH4 => CH2:CHF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + CH4 => CH2:CHF + H""", +) + +entry( + index = 933, + label = "CF + C2H4 => C2H2 + CH2F", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + C2H4 => C2H2 + CH2F""", +) + +entry( + index = 934, + label = "CF + CH2O => CHF + HCO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + CH2O => CHF + HCO""", +) + +entry( + index = 935, + label = "CF + HCO => CHF + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + HCO => CHF + CO""", +) + +entry( + index = 936, + label = "CHF:O <=> CO + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CHF:O <=> CO + HF""", +) + +entry( + index = 937, + label = "CF:O + F <=> CF2:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + F <=> CF2:O""", +) + +entry( + index = 938, + label = "CHF:O + H <=> CF:O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + H <=> CF:O + H2""", +) + +entry( + index = 939, + label = "CF2:O + H <=> CF:O + HF", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF2:O + H <=> CF:O + HF""", +) + +entry( + index = 940, + label = "CF2:O + H2O => CO2 + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:O + H2O => CO2 + HF + HF""", +) + +entry( + index = 941, + label = "CHF:O + O <=> CF:O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + O <=> CF:O + OH""", +) + +entry( + index = 942, + label = "CHF:O + OH <=> CF:O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.72e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + OH <=> CF:O + H2O""", +) + +entry( + index = 943, + label = "CF2:O + OH => CO2 + F + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:O + OH => CO2 + F + HF""", +) + +entry( + index = 944, + label = "CF:O + H2O2 <=> CHF:O + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + H2O2 <=> CHF:O + HO2""", +) + +entry( + index = 945, + label = "CHF:O + CH3 <=> CF:O + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + CH3 <=> CF:O + CH4""", +) + +entry( + index = 946, + label = "CHF:O + CH2F <=> CF:O + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + CH2F <=> CF:O + CH3F""", +) + +entry( + index = 947, + label = "CHF:O + CHF2 <=> CF:O + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + CHF2 <=> CF:O + CH2F2""", +) + +entry( + index = 948, + label = "CHF:O + CF3 <=> CF:O + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + CF3 <=> CF:O + CHF3""", +) + +entry( + index = 949, + label = "CHF:O + C2H3 <=> CF:O + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + C2H3 <=> CF:O + C2H4""", +) + +entry( + index = 950, + label = "CF:O + O <=> CO2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + O <=> CO2 + F""", +) + +entry( + index = 951, + label = "CF:O + OH <=> CO2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + OH <=> CO2 + HF""", +) + +entry( + index = 952, + label = "CF:O + HO2 => CO2 + F + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + HO2 => CO2 + F + OH""", +) + +entry( + index = 953, + label = "CF:O + CH3 <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CH3 <=> CH2CO + HF""", +) + +entry( + index = 954, + label = "CF:O + CH2F <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CH2F <=> CHFCO + HF""", +) + +entry( + index = 955, + label = "CF:O + CF:O <=> CO + CF2:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CF:O <=> CO + CF2:O""", +) + +entry( + index = 956, + label = "CH3-CH2F <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F <=> C2H4 + HF""", +) + +entry( + index = 957, + label = "CH3-CHF2 <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 <=> CH2:CHF + HF""", +) + +entry( + index = 958, + label = "CH3-CF3 <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 <=> CH2:CF2 + HF""", +) + +entry( + index = 959, + label = "CH2F-CH2F <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F <=> CH2:CHF + HF""", +) + +entry( + index = 960, + label = "CH2F-CHF2 <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 961, + label = "CH2F-CHF2 <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 <=> CH2:CF2 + HF""", +) + +entry( + index = 962, + label = "CH2F-CF3 <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(70700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 <=> CHF:CF2 + HF""", +) + +entry( + index = 963, + label = "CHF2-CHF2 <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 <=> CHF:CF2 + HF""", +) + +entry( + index = 964, + label = "CHF2-CF3 <=> CF2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 <=> CF2:CF2 + HF""", +) + +entry( + index = 965, + label = "CH2F-CH2 + H <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.44e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(1730,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> C2H4 + HF""", +) + +entry( + index = 966, + label = "CH3-CHF + H <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + H <=> C2H4 + HF""", +) + +entry( + index = 967, + label = "CH2F-CHF + H <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.06e+23,'cm^3/(mol*s)'), n=-3.23, Ea=(2280,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2:CHF + HF""", +) + +entry( + index = 968, + label = "CHF2-CH2 + H <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH2:CHF + HF""", +) + +entry( + index = 969, + label = "CH3-CF2 + H <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH2:CHF + HF""", +) + +entry( + index = 970, + label = "CHF2-CHF + H <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.86e+20,'cm^3/(mol*s)'), n=-2.29, Ea=(1750,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 971, + label = "CHF2-CHF + H <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2:CF2 + HF""", +) + +entry( + index = 972, + label = "CH2F-CF2 + H <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 973, + label = "CH2F-CF2 + H <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.36e+19,'cm^3/(mol*s)'), n=-2.26, Ea=(1660,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2:CF2 + HF""", +) + +entry( + index = 974, + label = "CF3-CH2 + H <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+21,'cm^3/(mol*s)'), n=-2.27, Ea=(2240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH2:CF2 + HF""", +) + +entry( + index = 975, + label = "CF3-CHF + H <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CHF:CF2 + HF""", +) + +entry( + index = 976, + label = "CHF2-CF2 + H <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.81e+22,'cm^3/(mol*s)'), n=-2.92, Ea=(3070,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF:CF2 + HF""", +) + +entry( + index = 977, + label = "CF3-CF2 + H <=> CF2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CF2:CF2 + HF""", +) + +entry( + index = 978, + label = "CH2F-CH2 + H <=> CH3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3 + CH2F""", +) + +entry( + index = 979, + label = "CH3-CHF + H <=> CH3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3 + CH2F""", +) + +entry( + index = 980, + label = "CH2F-CHF + H <=> CH2F + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F + CH2F""", +) + +entry( + index = 981, + label = "CHF2-CH2 + H <=> CH3 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", +) + +entry( + index = 982, + label = "CH3-CF2 + H <=> CH3 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", +) + +entry( + index = 983, + label = "CHF2-CHF + H <=> CH2F + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F + CHF2""", +) + +entry( + index = 984, + label = "CH2F-CF2 + H <=> CH2F + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F + CHF2""", +) + +entry( + index = 985, + label = "CF3-CH2 + H <=> CH3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3 + CF3""", +) + +entry( + index = 986, + label = "CF3-CHF + H <=> CF3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", +) + +entry( + index = 987, + label = "CHF2-CF2 + H <=> CHF2 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2 + CHF2""", +) + +entry( + index = 988, + label = "CF3-CF2 + H <=> CHF2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2 + CF3""", +) + +entry( + index = 989, + label = "CH2F-CH2 + H <=> CH3-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.19e+35,'cm^3/(mol*s)'), n=-8.51, Ea=(8140,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CH2F""", +) + +entry( + index = 990, + label = "CH3-CHF + H <=> CH3-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.57e+38,'cm^3/(mol*s)'), n=-9.24, Ea=(7360,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3-CH2F""", +) + +entry( + index = 991, + label = "CH2F-CHF + H <=> CH2F-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.56e+45,'cm^3/(mol*s)'), n=-10.8, Ea=(8070,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F-CH2F""", +) + +entry( + index = 992, + label = "CHF2-CH2 + H <=> CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.96e+37,'cm^3/(mol*s)'), n=-9.05, Ea=(7160,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CHF2""", +) + +entry( + index = 993, + label = "CH3-CF2 + H <=> CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.11e+40,'cm^3/(mol*s)'), n=-9.59, Ea=(7190,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3-CHF2""", +) + +entry( + index = 994, + label = "CHF2-CHF + H <=> CH2F-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-10.6, Ea=(7520,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F-CHF2""", +) + +entry( + index = 995, + label = "CH2F-CF2 + H <=> CH2F-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.74e+43,'cm^3/(mol*s)'), n=-10.5, Ea=(7670,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F-CHF2""", +) + +entry( + index = 996, + label = "CF3-CH2 + H <=> CH3-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.27e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(7360,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3-CF3""", +) + +entry( + index = 997, + label = "CHF2-CF2 + H <=> CHF2-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.77e+46,'cm^3/(mol*s)'), n=-10.8, Ea=(8980,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2-CHF2""", +) + +entry( + index = 998, + label = "CF3-CF2 + H <=> CHF2-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2-CF3""", +) + +entry( + index = 999, + label = "CH3 + CH2F <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2F <=> C2H4 + HF""", +) + +entry( + index = 1000, + label = "CH2F + CH2F <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2:CHF + HF""", +) + +entry( + index = 1001, + label = "CH3 + CHF2 <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH2:CHF + HF""", +) + +entry( + index = 1002, + label = "CH2F + CHF2 <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 1003, + label = "CH2F + CHF2 <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2:CF2 + HF""", +) + +entry( + index = 1004, + label = "CH3 + CF3 <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH2:CF2 + HF""", +) + +entry( + index = 1005, + label = "CHF2 + CHF2 <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF:CF2 + HF""", +) + +entry( + index = 1006, + label = "CHF2 + CF3 <=> CF2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CF2:CF2 + HF""", +) + +entry( + index = 1007, + label = "CH3 + CH2F <=> CH3-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.57e+31,'cm^3/(mol*s)'), n=-6.27, Ea=(4440,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH3-CH2F""", +) + +entry( + index = 1008, + label = "CH2F + CH2F <=> CH2F-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.37e+24,'cm^3/(mol*s)'), n=-3.79, Ea=(2290,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2F-CH2F""", +) + +entry( + index = 1009, + label = "CH3 + CHF2 <=> CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+35,'cm^3/(mol*s)'), n=-7.69, Ea=(5760,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH3-CHF2""", +) + +entry( + index = 1010, + label = "CH2F + CHF2 <=> CH2F-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.61e+38,'cm^3/(mol*s)'), n=-8.36, Ea=(6940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2F-CHF2""", +) + +entry( + index = 1011, + label = "CH3 + CF3 <=> CH3-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.78e+33,'cm^3/(mol*s)'), n=-6.64, Ea=(5020,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH3-CF3""", +) + +entry( + index = 1012, + label = "CHF2 + CHF2 <=> CHF2-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.26e+24,'cm^3/(mol*s)'), n=-3.5, Ea=(3360,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF2-CHF2""", +) + +entry( + index = 1013, + label = "CHF2 + CF3 <=> CHF2-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CHF2-CF3""", +) + +entry( + index = 1014, + label = "CF3 + CF3 <=> CF3-CF3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", +) + +entry( + index = 1015, + label = "CH2F-CH2 + H <=> CH3-CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CHF + H""", +) + +entry( + index = 1016, + label = "CHF2-CH2 + H <=> CH3-CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", +) + +entry( + index = 1017, + label = "CH2F-CF2 + H <=> CHF2-CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF2-CHF + H""", +) + +entry( + index = 1018, + label = "CF3-CF3 + H <=> CF3-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF3 + H <=> CF3-CF2 + HF""", +) + +entry( + index = 1019, + label = "CH3F + CH2* <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CH2* <=> C2H4 + HF""", +) + +entry( + index = 1020, + label = "CH2F2 + CH2* <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CH2* <=> CH2:CHF + HF""", +) + +entry( + index = 1021, + label = "CHF3 + CH2* <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + CH2* <=> CH2:CF2 + HF""", +) + +entry( + index = 1022, + label = "CF4 + CH2* <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + CH2* <=> CHF:CF2 + HF""", +) + +entry( + index = 1023, + label = "CH4 + CHF <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + CHF <=> C2H4 + HF""", +) + +entry( + index = 1024, + label = "CH3F + CHF <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CHF <=> CH2:CHF + HF""", +) + +entry( + index = 1025, + label = "CH2F2 + CHF <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CH2:CF2 + HF""", +) + +entry( + index = 1026, + label = "CH2F2 + CHF <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 1027, + label = "CHF3 + CHF <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + CHF <=> CHF:CF2 + HF""", +) + +entry( + index = 1028, + label = "CF4 + CHF <=> CF2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + CHF <=> CF2:CF2 + HF""", +) + +entry( + index = 1029, + label = "CH4 + CF2 <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + CF2 <=> CH2:CHF + HF""", +) + +entry( + index = 1030, + label = "CH3F + CF2 <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CH2:CF2 + HF""", +) + +entry( + index = 1031, + label = "CH3F + CF2 <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 1032, + label = "CH2F2 + CF2 <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CF2 <=> CHF:CF2 + HF""", +) + +entry( + index = 1033, + label = "CHF3 + CF2 <=> CF2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + CF2 <=> CF2:CF2 + HF""", +) + +entry( + index = 1034, + label = "CF4 + CF2 => CF3-CF3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(51000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + CF2 => CF3-CF3""", +) + +entry( + index = 1035, + label = "CH3 + CH2F <=> CH4 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH4 + CHF""", +) + +entry( + index = 1036, + label = "CH2F + CH2F <=> CH3F + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH3F + CHF""", +) + +entry( + index = 1037, + label = "CHF2 + CH2F <=> CH2F2 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2F <=> CH2F2 + CHF""", +) + +entry( + index = 1038, + label = "CF3 + CH2F <=> CHF3 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CH2F <=> CHF3 + CHF""", +) + +entry( + index = 1039, + label = "CH3 + CHF2 <=> CH4 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH4 + CF2""", +) + +entry( + index = 1040, + label = "CH2F + CHF2 <=> CH3F + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH3F + CF2""", +) + +entry( + index = 1041, + label = "CHF2 + CHF2 <=> CH2F2 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CH2F2 + CF2""", +) + +entry( + index = 1042, + label = "CF3 + CHF2 <=> CHF3 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CHF2 <=> CHF3 + CF2""", +) + +entry( + index = 1043, + label = "CH3-CH2F + H <=> CH2F-CH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + H <=> CH2F-CH2 + H2""", +) + +entry( + index = 1044, + label = "CH3-CH2F + O <=> CH2F-CH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + O <=> CH2F-CH2 + OH""", +) + +entry( + index = 1045, + label = "CH3-CH2F + OH <=> CH2F-CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + OH <=> CH2F-CH2 + H2O""", +) + +entry( + index = 1046, + label = "CH3-CH2F + H <=> CH3-CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + H <=> CH3-CHF + H2""", +) + +entry( + index = 1047, + label = "CH3-CH2F + O <=> CH3-CHF + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + O <=> CH3-CHF + OH""", +) + +entry( + index = 1048, + label = "CH3-CH2F + OH <=> CH3-CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + OH <=> CH3-CHF + H2O""", +) + +entry( + index = 1049, + label = "CH3-CHF2 + H <=> CHF2-CH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CHF2-CH2 + H2""", +) + +entry( + index = 1050, + label = "CH3-CHF2 + O <=> CHF2-CH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CHF2-CH2 + OH""", +) + +entry( + index = 1051, + label = "CH3-CHF2 + OH <=> CHF2-CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1132,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CHF2-CH2 + H2O""", +) + +entry( + index = 1052, + label = "CH3-CHF2 + H <=> CH3-CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(9300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CH3-CF2 + H2""", +) + +entry( + index = 1053, + label = "CH3-CHF2 + O <=> CH3-CF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+07,'cm^3/(mol*s)'), n=1.6, Ea=(6300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CH3-CF2 + OH""", +) + +entry( + index = 1054, + label = "CH3-CHF2 + OH <=> CH3-CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(1332,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CH3-CF2 + H2O""", +) + +entry( + index = 1055, + label = "CH3-CF3 + H <=> CF3-CH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=1.1, Ea=(12700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + H <=> CF3-CH2 + H2""", +) + +entry( + index = 1056, + label = "CH3-CF3 + O <=> CF3-CH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=1.1, Ea=(9700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + O <=> CF3-CH2 + OH""", +) + +entry( + index = 1057, + label = "CH3-CF3 + OH <=> CF3-CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.08e+09,'cm^3/(mol*s)'), n=1.1, Ea=(4670,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + OH <=> CF3-CH2 + H2O""", +) + +entry( + index = 1058, + label = "CH2F-CH2F + H <=> CH2F-CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + H <=> CH2F-CHF + H2""", +) + +entry( + index = 1059, + label = "CH2F-CH2F + O <=> CH2F-CHF + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + O <=> CH2F-CHF + OH""", +) + +entry( + index = 1060, + label = "CH2F-CH2F + OH <=> CH2F-CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.16e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1610,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + OH <=> CH2F-CHF + H2O""", +) + +entry( + index = 1061, + label = "CH2F-CHF2 + H <=> CHF2-CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + H <=> CHF2-CHF + H2""", +) + +entry( + index = 1062, + label = "CH2F-CHF2 + O <=> CHF2-CHF + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + O <=> CHF2-CHF + OH""", +) + +entry( + index = 1063, + label = "CH2F-CHF2 + OH <=> CHF2-CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.05e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + OH <=> CHF2-CHF + H2O""", +) + +entry( + index = 1064, + label = "CH2F-CHF2 + H <=> CH2F-CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + H <=> CH2F-CF2 + H2""", +) + +entry( + index = 1065, + label = "CH2F-CHF2 + O <=> CH2F-CF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.7, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + O <=> CH2F-CF2 + OH""", +) + +entry( + index = 1066, + label = "CH2F-CHF2 + OH <=> CH2F-CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.06e+07,'cm^3/(mol*s)'), n=1.7, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + OH <=> CH2F-CF2 + H2O""", +) + +entry( + index = 1067, + label = "CH2F-CF3 + H <=> CF3-CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(10500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + H <=> CF3-CHF + H2""", +) + +entry( + index = 1068, + label = "CH2F-CF3 + O <=> CF3-CHF + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(7500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + O <=> CF3-CHF + OH""", +) + +entry( + index = 1069, + label = "CH2F-CF3 + OH <=> CF3-CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2524,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + OH <=> CF3-CHF + H2O""", +) + +entry( + index = 1070, + label = "CHF2-CHF2 + H <=> CHF2-CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + H <=> CHF2-CF2 + H2""", +) + +entry( + index = 1071, + label = "CHF2-CHF2 + O <=> CHF2-CF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(7600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + O <=> CHF2-CF2 + OH""", +) + +entry( + index = 1072, + label = "CHF2-CHF2 + OH <=> CHF2-CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2643,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + OH <=> CHF2-CF2 + H2O""", +) + +entry( + index = 1073, + label = "CHF2-CF3 + H <=> CF3-CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + H <=> CF3-CF2 + H2""", +) + +entry( + index = 1074, + label = "CHF2-CF3 + O <=> CF3-CF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + O <=> CF3-CF2 + OH""", +) + +entry( + index = 1075, + label = "CHF2-CF3 + OH <=> CF3-CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + OH <=> CF3-CF2 + H2O""", +) + +entry( + index = 1076, + label = "CH3-CHF + H2O2 <=> CH3-CH2F + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + H2O2 <=> CH3-CH2F + HO2""", +) + +entry( + index = 1077, + label = "CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2""", +) + +entry( + index = 1078, + label = "CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2""", +) + +entry( + index = 1079, + label = "CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2""", +) + +entry( + index = 1080, + label = "CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2""", +) + +entry( + index = 1081, + label = "CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2""", +) + +entry( + index = 1082, + label = "CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2""", +) + +entry( + index = 1083, + label = "CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2""", +) + +entry( + index = 1084, + label = "CF3-CH2 + H2O2 <=> CH3-CF3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + H2O2 <=> CH3-CF3 + HO2""", +) + +entry( + index = 1085, + label = "CF3-CHF + H2O2 <=> CH2F-CF3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + H2O2 <=> CH2F-CF3 + HO2""", +) + +entry( + index = 1086, + label = "CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2""", +) + +entry( + index = 1087, + label = "CH3-CH2F + CH3 <=> CH2F-CH2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CH3 <=> CH2F-CH2 + CH4""", +) + +entry( + index = 1088, + label = "CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4""", +) + +entry( + index = 1089, + label = "CH3-CH2F + CH3 <=> CH3-CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CH3 <=> CH3-CHF + CH4""", +) + +entry( + index = 1090, + label = "CH3-CH2F + C2H3 <=> CH3-CHF + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + C2H3 <=> CH3-CHF + C2H4""", +) + +entry( + index = 1091, + label = "CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4""", +) + +entry( + index = 1092, + label = "CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4""", +) + +entry( + index = 1093, + label = "CH3-CHF2 + CH3 <=> CH3-CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH3 <=> CH3-CF2 + CH4""", +) + +entry( + index = 1094, + label = "CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4""", +) + +entry( + index = 1095, + label = "CH3-CF3 + CH3 <=> CF3-CH2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + CH3 <=> CF3-CH2 + CH4""", +) + +entry( + index = 1096, + label = "CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4""", +) + +entry( + index = 1097, + label = "CH2F-CH2F + CH3 <=> CH2F-CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + CH3 <=> CH2F-CHF + CH4""", +) + +entry( + index = 1098, + label = "CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4""", +) + +entry( + index = 1099, + label = "CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4""", +) + +entry( + index = 1100, + label = "CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4""", +) + +entry( + index = 1101, + label = "CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4""", +) + +entry( + index = 1102, + label = "CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4""", +) + +entry( + index = 1103, + label = "CH2F-CF3 + CH3 <=> CF3-CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + CH3 <=> CF3-CHF + CH4""", +) + +entry( + index = 1104, + label = "CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4""", +) + +entry( + index = 1105, + label = "CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4""", +) + +entry( + index = 1106, + label = "CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4""", +) + +entry( + index = 1107, + label = "CHF2-CF3 + CH3 <=> CF3-CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3 <=> CF3-CF2 + CH4""", +) + +entry( + index = 1108, + label = "CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4""", +) + +entry( + index = 1109, + label = "CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6""", +) + +entry( + index = 1110, + label = "CHF2-CF3 + C2H4OH <=> CF3-CF2 + C2H5OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H4OH <=> CF3-CF2 + C2H5OH""", +) + +entry( + index = 1111, + label = "CHF2-CF3 + CH3CHOH <=> CF3-CF2 + C2H5OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3CHOH <=> CF3-CF2 + C2H5OH""", +) + +entry( + index = 1112, + label = "CHF2-CF3 + CH3CH2O <=> CF3-CF2 + C2H5OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3CH2O <=> CF3-CF2 + C2H5OH""", +) + +entry( + index = 1113, + label = "CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F""", +) + +entry( + index = 1114, + label = "CH3-CH2F + CH2F <=> CH3-CHF + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CH2F <=> CH3-CHF + CH3F""", +) + +entry( + index = 1115, + label = "CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F""", +) + +entry( + index = 1116, + label = "CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F""", +) + +entry( + index = 1117, + label = "CH3-CF3 + CH2F <=> CF3-CH2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + CH2F <=> CF3-CH2 + CH3F""", +) + +entry( + index = 1118, + label = "CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F""", +) + +entry( + index = 1119, + label = "CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F""", +) + +entry( + index = 1120, + label = "CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F""", +) + +entry( + index = 1121, + label = "CH2F-CF3 + CH2F <=> CF3-CHF + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + CH2F <=> CF3-CHF + CH3F""", +) + +entry( + index = 1122, + label = "CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F""", +) + +entry( + index = 1123, + label = "CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F""", +) + +entry( + index = 1124, + label = "CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2""", +) + +entry( + index = 1125, + label = "CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2""", +) + +entry( + index = 1126, + label = "CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2""", +) + +entry( + index = 1127, + label = "CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2""", +) + +entry( + index = 1128, + label = "CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2""", +) + +entry( + index = 1129, + label = "CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2""", +) + +entry( + index = 1130, + label = "CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2""", +) + +entry( + index = 1131, + label = "CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2""", +) + +entry( + index = 1132, + label = "CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2""", +) + +entry( + index = 1133, + label = "CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2""", +) + +entry( + index = 1134, + label = "CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2""", +) + +entry( + index = 1135, + label = "CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3""", +) + +entry( + index = 1136, + label = "CH3-CH2F + CF3 <=> CH3-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CF3 <=> CH3-CHF + CHF3""", +) + +entry( + index = 1137, + label = "CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3""", +) + +entry( + index = 1138, + label = "CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3""", +) + +entry( + index = 1139, + label = "CH3-CF3 + CF3 <=> CF3-CH2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.45e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + CF3 <=> CF3-CH2 + CHF3""", +) + +entry( + index = 1140, + label = "CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3""", +) + +entry( + index = 1141, + label = "CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3""", +) + +entry( + index = 1142, + label = "CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3""", +) + +entry( + index = 1143, + label = "CH2F-CF3 + CF3 <=> CF3-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + CF3 <=> CF3-CHF + CHF3""", +) + +entry( + index = 1144, + label = "CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3""", +) + +entry( + index = 1145, + label = "CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3""", +) + +entry( + index = 1146, + label = "CH3-CHF + O2 <=> CH2:CHF + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + O2 <=> CH2:CHF + HO2""", +) + +entry( + index = 1147, + label = "CH3-CF2 + O2 <=> CH2:CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O2 <=> CH2:CF2 + HO2""", +) + +entry( + index = 1148, + label = "CH2F-CH2 + O2 <=> CH2:CHF + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + O2 <=> CH2:CHF + HO2""", +) + +entry( + index = 1149, + label = "CH2F-CHF + O2 <=> CHF:CHF[Z] + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + O2 <=> CHF:CHF[Z] + HO2""", +) + +entry( + index = 1150, + label = "CH2F-CF2 + O2 <=> CHF:CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + O2 <=> CHF:CF2 + HO2""", +) + +entry( + index = 1151, + label = "CHF2-CH2 + O2 <=> CH2:CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O2 <=> CH2:CF2 + HO2""", +) + +entry( + index = 1152, + label = "CHF2-CHF + O2 <=> CHF:CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + O2 <=> CHF:CF2 + HO2""", +) + +entry( + index = 1153, + label = "CHF2-CF2 + O2 <=> CF2:CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + O2 <=> CF2:CF2 + HO2""", +) + +entry( + index = 1154, + label = "CF3-CH2 + O2 => CF3 + CH2O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + O2 => CF3 + CH2O + O""", +) + +entry( + index = 1155, + label = "CF3-CHF + O2 => CF3 + CHF:O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O2 => CF3 + CHF:O + O""", +) + +entry( + index = 1156, + label = "CF3-CF2 + O2 => CF3 + CF2:O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2:O + O""", +) + +entry( + index = 1157, + label = "CH2F-CH2 + O <=> CH2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2CO + HF + H""", +) + +entry( + index = 1158, + label = "CHF2-CH2 + O <=> CHFCO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CHFCO + HF + H""", +) + +entry( + index = 1159, + label = "CF3-CH2 + O <=> CF2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CF2CO + HF + H""", +) + +entry( + index = 1160, + label = "CH3-CHF + O <=> CH2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CH2CO + HF + H""", +) + +entry( + index = 1161, + label = "CH2F-CHF + O <=> CHFCO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHFCO + HF + H""", +) + +entry( + index = 1162, + label = "CHF2-CHF + O <=> CF2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CF2CO + HF + H""", +) + +entry( + index = 1163, + label = "CF3-CHF + O => CF3 + CF:O + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O => CF3 + CF:O + H""", +) + +entry( + index = 1164, + label = "CH3-CF2 + O <=> CH2CO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CH2CO + HF + F""", +) + +entry( + index = 1165, + label = "CH2F-CF2 + O <=> CHFCO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CHFCO + HF + F""", +) + +entry( + index = 1166, + label = "CHF2-CF2 + O <=> CF2CO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2CO + HF + F""", +) + +entry( + index = 1167, + label = "CF3-CF2 + O => CF3 + CF:O + F", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O => CF3 + CF:O + F""", +) + +entry( + index = 1168, + label = "CH2F-CH2 + O <=> CH2O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2O + CH2F""", +) + +entry( + index = 1169, + label = "CHF2-CH2 + O <=> CH2O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", +) + +entry( + index = 1170, + label = "CF3-CH2 + O <=> CH2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CH2O + CF3""", +) + +entry( + index = 1171, + label = "CH3-CHF + O <=> CHF:O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CHF:O + CH3""", +) + +entry( + index = 1172, + label = "CH2F-CHF + O <=> CHF:O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHF:O + CH2F""", +) + +entry( + index = 1173, + label = "CHF2-CHF + O <=> CHF:O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CHF:O + CHF2""", +) + +entry( + index = 1174, + label = "CF3-CHF + O <=> CHF:O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O <=> CHF:O + CF3""", +) + +entry( + index = 1175, + label = "CH3-CF2 + O <=> CF2:O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CF2:O + CH3""", +) + +entry( + index = 1176, + label = "CH2F-CF2 + O <=> CF2:O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CF2:O + CH2F""", +) + +entry( + index = 1177, + label = "CHF2-CF2 + O <=> CF2:O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2:O + CHF2""", +) + +entry( + index = 1178, + label = "CF3-CF2 + O <=> CF2:O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O <=> CF2:O + CF3""", +) + +entry( + index = 1179, + label = "CH2F-CH2 + OH => CH2CO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + OH => CH2CO + HF + H2""", +) + +entry( + index = 1180, + label = "CHF2-CH2 + OH => CHFCO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + OH => CHFCO + HF + H2""", +) + +entry( + index = 1181, + label = "CF3-CH2 + OH => CF2CO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + OH => CF2CO + HF + H2""", +) + +entry( + index = 1182, + label = "CH3-CHF + OH => CH2CO + H2 + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + OH => CH2CO + H2 + HF""", +) + +entry( + index = 1183, + label = "CH2F-CHF + OH => CH2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + OH => CH2CO + HF + HF""", +) + +entry( + index = 1184, + label = "CHF2-CHF + OH => CHFCO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + OH => CHFCO + HF + HF""", +) + +entry( + index = 1185, + label = "CF3-CHF + OH => CF2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + OH => CF2CO + HF + HF""", +) + +entry( + index = 1186, + label = "CH3-CF2 + OH => CH2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + OH => CH2CO + HF + HF""", +) + +entry( + index = 1187, + label = "CH2F-CF2 + OH => CHFCO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + OH => CHFCO + HF + HF""", +) + +entry( + index = 1188, + label = "CHF2-CF2 + OH => CF2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + OH => CF2CO + HF + HF""", +) + +entry( + index = 1189, + label = "CF3-CF2 + OH => CF3 + CF:O + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + OH => CF3 + CF:O + HF""", +) + +entry( + index = 1190, + label = "CH2F-CH2 + OH <=> CH2:CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + OH <=> CH2:CHF + H2O""", +) + +entry( + index = 1191, + label = "CHF2-CH2 + OH <=> CH2:CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + OH <=> CH2:CF2 + H2O""", +) + +entry( + index = 1192, + label = "CH3-CHF + OH <=> CH2:CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + OH <=> CH2:CHF + H2O""", +) + +entry( + index = 1193, + label = "CH2F-CHF + OH <=> CHF:CHF[Z] + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + OH <=> CHF:CHF[Z] + H2O""", +) + +entry( + index = 1194, + label = "CHF2-CHF + OH <=> CHF:CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + OH <=> CHF:CF2 + H2O""", +) + +entry( + index = 1195, + label = "CH3-CF2 + OH <=> CH2:CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + OH <=> CH2:CF2 + H2O""", +) + +entry( + index = 1196, + label = "CH2F-CF2 + OH <=> CHF:CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + OH <=> CHF:CF2 + H2O""", +) + +entry( + index = 1197, + label = "CHF2-CF2 + OH <=> CF2:CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + OH <=> CF2:CF2 + H2O""", +) + +entry( + index = 1198, + label = "CH2F-CH2 + CH3 <=> CH2:CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + CH3 <=> CH2:CHF + CH4""", +) + +entry( + index = 1199, + label = "CHF2-CH2 + CH3 <=> CH2:CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + CH3 <=> CH2:CF2 + CH4""", +) + +entry( + index = 1200, + label = "CH3-CHF + CH3 <=> CH2:CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + CH3 <=> CH2:CHF + CH4""", +) + +entry( + index = 1201, + label = "CH2F-CHF + CH3 <=> CHF:CHF[Z] + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + CH3 <=> CHF:CHF[Z] + CH4""", +) + +entry( + index = 1202, + label = "CHF2-CHF + CH3 <=> CHF:CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + CH3 <=> CHF:CF2 + CH4""", +) + +entry( + index = 1203, + label = "CH3-CF2 + CH3 <=> CH2:CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + CH3 <=> CH2:CF2 + CH4""", +) + +entry( + index = 1204, + label = "CH2F-CF2 + CH3 <=> CHF:CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + CH3 <=> CHF:CF2 + CH4""", +) + +entry( + index = 1205, + label = "CHF2-CF2 + CH3 <=> CF2:CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + CH3 <=> CF2:CF2 + CH4""", +) + +entry( + index = 1206, + label = "CH3-CHF + HO2 => CH3 + CHF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + HO2 => CH3 + CHF:O + OH""", +) + +entry( + index = 1207, + label = "CH3-CF2 + HO2 => CH3 + CF2:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 => CH3 + CF2:O + OH""", +) + +entry( + index = 1208, + label = "CH2F-CH2 + HO2 => CH2F + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 => CH2F + CH2O + OH""", +) + +entry( + index = 1209, + label = "CH2F-CHF + HO2 => CH2F + CHF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 => CH2F + CHF:O + OH""", +) + +entry( + index = 1210, + label = "CH2F-CF2 + HO2 => CH2F + CF2:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 => CH2F + CF2:O + OH""", +) + +entry( + index = 1211, + label = "CHF2-CH2 + HO2 => CHF2 + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 => CHF2 + CH2O + OH""", +) + +entry( + index = 1212, + label = "CHF2-CHF + HO2 => CHF2 + CHF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 => CHF2 + CHF:O + OH""", +) + +entry( + index = 1213, + label = "CHF2-CF2 + HO2 => CHF2 + CF2:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 => CHF2 + CF2:O + OH""", +) + +entry( + index = 1214, + label = "CF3-CH2 + HO2 => CF3 + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 => CF3 + CH2O + OH""", +) + +entry( + index = 1215, + label = "CF3-CHF + HO2 => CF3 + CHF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + HO2 => CF3 + CHF:O + OH""", +) + +entry( + index = 1216, + label = "CF3-CF2 + HO2 => CF3 + CF2:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 => CF3 + CF2:O + OH""", +) + +entry( + index = 1217, + label = "CH3-CHF + HO2 <=> CH2:CHF + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + HO2 <=> CH2:CHF + H2O2""", +) + +entry( + index = 1218, + label = "CH3-CF2 + HO2 <=> CH2:CF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 <=> CH2:CF2 + H2O2""", +) + +entry( + index = 1219, + label = "CH2F-CH2 + HO2 <=> CH2:CHF + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 <=> CH2:CHF + H2O2""", +) + +entry( + index = 1220, + label = "CH2F-CHF + HO2 <=> CHF:CHF[Z] + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 <=> CHF:CHF[Z] + H2O2""", +) + +entry( + index = 1221, + label = "CH2F-CF2 + HO2 <=> CHF:CF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 <=> CHF:CF2 + H2O2""", +) + +entry( + index = 1222, + label = "CHF2-CH2 + HO2 <=> CH2:CF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 <=> CH2:CF2 + H2O2""", +) + +entry( + index = 1223, + label = "CHF2-CHF + HO2 <=> CHF:CF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 <=> CHF:CF2 + H2O2""", +) + +entry( + index = 1224, + label = "CHF2-CF2 + HO2 <=> CF2:CF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 <=> CF2:CF2 + H2O2""", +) + +entry( + index = 1225, + label = "CH3-CHF + HO2 <=> CH3-CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + HO2 <=> CH3-CH2F + O2""", +) + +entry( + index = 1226, + label = "CH3-CF2 + HO2 <=> CH3-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 <=> CH3-CHF2 + O2""", +) + +entry( + index = 1227, + label = "CH2F-CH2 + HO2 <=> CH3-CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 <=> CH3-CH2F + O2""", +) + +entry( + index = 1228, + label = "CH2F-CHF + HO2 <=> CH2F-CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 <=> CH2F-CH2F + O2""", +) + +entry( + index = 1229, + label = "CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2""", +) + +entry( + index = 1230, + label = "CHF2-CH2 + HO2 <=> CH3-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 <=> CH3-CHF2 + O2""", +) + +entry( + index = 1231, + label = "CHF2-CHF + HO2 <=> CH2F-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 <=> CH2F-CHF2 + O2""", +) + +entry( + index = 1232, + label = "CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2""", +) + +entry( + index = 1233, + label = "CF3-CH2 + HO2 <=> CH3-CF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 <=> CH3-CF3 + O2""", +) + +entry( + index = 1234, + label = "CF3-CHF + HO2 <=> CH2F-CF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + HO2 <=> CH2F-CF3 + O2""", +) + +entry( + index = 1235, + label = "CF3-CF2 + HO2 <=> CHF2-CF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 <=> CHF2-CF3 + O2""", +) + +entry( + index = 1236, + label = "CH3-CHF + CH2O <=> CH3-CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + CH2O <=> CH3-CH2F + HCO""", +) + +entry( + index = 1237, + label = "CH3-CF2 + CH2O <=> CH3-CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + CH2O <=> CH3-CHF2 + HCO""", +) + +entry( + index = 1238, + label = "CH2F-CH2 + CH2O <=> CH3-CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + CH2O <=> CH3-CH2F + HCO""", +) + +entry( + index = 1239, + label = "CH2F-CHF + CH2O <=> CH2F-CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + CH2O <=> CH2F-CH2F + HCO""", +) + +entry( + index = 1240, + label = "CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO""", +) + +entry( + index = 1241, + label = "CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO""", +) + +entry( + index = 1242, + label = "CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO""", +) + +entry( + index = 1243, + label = "CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO""", +) + +entry( + index = 1244, + label = "CF3-CH2 + CH2O <=> CH3-CF3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + CH2O <=> CH3-CF3 + HCO""", +) + +entry( + index = 1245, + label = "CF3-CHF + CH2O <=> CH2F-CF3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + CH2O <=> CH2F-CF3 + HCO""", +) + +entry( + index = 1246, + label = "CF3-CF2 + CH2O <=> CHF2-CF3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + CH2O <=> CHF2-CF3 + HCO""", +) + +entry( + index = 1247, + label = "CH2:CHF <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.2e+15,'cm^3/(mol*s)'), n=1, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CHF <=> C2H2 + HF""", +) + +entry( + index = 1248, + label = "CH2:CF2 <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CF2 <=> C2HF + HF""", +) + +entry( + index = 1249, + label = "CHF:CHF[Z] <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] <=> C2HF + HF""", +) + +entry( + index = 1250, + label = "CHF:CF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CF2 <=> C2F2 + HF""", +) + +entry( + index = 1251, + label = "CH2* + CHF <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CHF <=> C2H2 + HF""", +) + +entry( + index = 1252, + label = "CH2* + CF2 <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CF2 <=> C2HF + HF""", +) + +entry( + index = 1253, + label = "CHF + CHF <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CHF <=> C2HF + HF""", +) + +entry( + index = 1254, + label = "CHF + CF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", +) + +entry( + index = 1255, + label = "CH2* + CHF <=> CH2:CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CHF <=> CH2:CHF""", +) + +entry( + index = 1256, + label = "CH2* + CF2 <=> CH2:CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CF2 <=> CH2:CF2""", +) + +entry( + index = 1257, + label = "CHF + CHF <=> CHF:CHF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CHF[Z]""", +) + +entry( + index = 1258, + label = "CHF + CF2 <=> CHF:CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CF2 <=> CHF:CF2""", +) + +entry( + index = 1259, + label = "CH2* + CHF <=> CH2:CF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CHF <=> CH2:CF + H""", +) + +entry( + index = 1260, + label = "CH2* + CHF <=> CHF:CH[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CHF <=> CHF:CH[Z] + H""", +) + +entry( + index = 1261, + label = "CH2* + CF2 <=> CF2:CH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CF2 <=> CF2:CH + H""", +) + +entry( + index = 1262, + label = "CHF + CHF <=> CHF:CF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CF[Z] + H""", +) + +entry( + index = 1263, + label = "CHF + CF2 <=> CF2:CF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CF2 <=> CF2:CF + H""", +) + +entry( + index = 1264, + label = "CH2:CF + H <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + H <=> C2H2 + HF""", +) + +entry( + index = 1265, + label = "CHF:CH[Z] + H <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + H <=> C2H2 + HF""", +) + +entry( + index = 1266, + label = "CF2:CH + H <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CH + H <=> C2HF + HF""", +) + +entry( + index = 1267, + label = "CHF:CF[Z] + H <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + H <=> C2HF + HF""", +) + +entry( + index = 1268, + label = "CF2:CF + H <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + H <=> C2F2 + HF""", +) + +entry( + index = 1269, + label = "CH2:CF + H <=> CH2:CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + H <=> CH2:CHF""", +) + +entry( + index = 1270, + label = "CHF:CH[Z] + H <=> CH2:CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + H <=> CH2:CHF""", +) + +entry( + index = 1271, + label = "CF2:CH + H <=> CH2:CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CH + H <=> CH2:CF2""", +) + +entry( + index = 1272, + label = "CHF:CF[Z] + H <=> CHF:CHF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + H <=> CHF:CHF[Z]""", +) + +entry( + index = 1273, + label = "CF2:CF + H <=> CHF:CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + H <=> CHF:CF2""", +) + +entry( + index = 1274, + label = "CF2:CF2 <=> CF2 + CF2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CF2:CF2 <=> CF2 + CF2""", +) + +entry( + index = 1275, + label = "CH2:CHF + H <=> CH2F-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH2F-CH2""", +) + +entry( + index = 1276, + label = "CH2:CHF + H <=> CH3-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH3-CHF""", +) + +entry( + index = 1277, + label = "CH2:CF2 + H <=> CHF2-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CHF2-CH2""", +) + +entry( + index = 1278, + label = "CH2:CF2 + H <=> CH3-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CH3-CF2""", +) + +entry( + index = 1279, + label = "CHF:CHF[Z] + H <=> CH2F-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + H <=> CH2F-CHF""", +) + +entry( + index = 1280, + label = "CHF:CF2 + H <=> CHF2-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CHF2-CHF""", +) + +entry( + index = 1281, + label = "CHF:CF2 + H <=> CH2F-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CH2F-CF2""", +) + +entry( + index = 1282, + label = "CF2:CF2 + H <=> CHF2-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF2:CF2 + H <=> CHF2-CF2""", +) + +entry( + index = 1283, + label = "CH2:CHF + H <=> CHF:CH[Z] + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CHF:CH[Z] + H2""", +) + +entry( + index = 1284, + label = "CH2:CHF + H <=> CH2:CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH2:CF + H2""", +) + +entry( + index = 1285, + label = "CH2:CF2 + H <=> CF2:CH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(670000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CF2:CH + H2""", +) + +entry( + index = 1286, + label = "CHF:CHF[Z] + H <=> CHF:CF[Z] + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + H <=> CHF:CF[Z] + H2""", +) + +entry( + index = 1287, + label = "CHF:CF2 + H <=> CF2:CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CF2:CF + H2""", +) + +entry( + index = 1288, + label = "C2H4 + F <=> CH2:CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + F <=> CH2:CHF + H""", +) + +entry( + index = 1289, + label = "CH2:CHF + F <=> CH2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CH2:CF2 + H""", +) + +entry( + index = 1290, + label = "CH2:CHF + F <=> CHF:CHF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CHF:CHF[Z] + H""", +) + +entry( + index = 1291, + label = "CHF:CHF[Z] + F <=> CHF:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + F <=> CHF:CF2 + H""", +) + +entry( + index = 1292, + label = "CHF:CF2 + F <=> CF2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + F <=> CF2:CF2 + H""", +) + +entry( + index = 1293, + label = "CH2:CHF + O <=> CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH2F + HCO""", +) + +entry( + index = 1294, + label = "CHF:CHF[Z] + O <=> CH2F + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + O <=> CH2F + CF:O""", +) + +entry( + index = 1295, + label = "CH2:CF2 + O <=> CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF2 + O <=> CHF2 + HCO""", +) + +entry( + index = 1296, + label = "CHF:CF2 + O <=> CHF2 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF2 + CF:O""", +) + +entry( + index = 1297, + label = "CHF:CF2 + O <=> CF2 + CHF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CF2 + CHF:O""", +) + +entry( + index = 1298, + label = "CHF:CF2 + O <=> CHF + CF2:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF + CF2:O""", +) + +entry( + index = 1299, + label = "CF2:CF2 + O <=> CF2 + CF2:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF2 + O <=> CF2 + CF2:O""", +) + +entry( + index = 1300, + label = "CH2:CHF + O <=> CH3 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH3 + CF:O""", +) + +entry( + index = 1301, + label = "CH2:CHF + OH <=> CHF:CH[Z] + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + OH <=> CHF:CH[Z] + H2O""", +) + +entry( + index = 1302, + label = "CH2:CHF + OH <=> CH2:CF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + OH <=> CH2:CF + H2O""", +) + +entry( + index = 1303, + label = "CHF:CHF[Z] + OH <=> CHF:CF[Z] + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + OH <=> CHF:CF[Z] + H2O""", +) + +entry( + index = 1304, + label = "CH2:CF2 + OH <=> CF2:CH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF2 + OH <=> CF2:CH + H2O""", +) + +entry( + index = 1305, + label = "CHF:CF2 + OH <=> CF2:CF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CF2:CF + H2O""", +) + +entry( + index = 1306, + label = "CHF:CF2 + OH <=> CF2:O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CF2:O + CH2F""", +) + +entry( + index = 1307, + label = "CHF:CF2 + OH <=> CHF:O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CHF:O + CHF2""", +) + +entry( + index = 1308, + label = "CH2:CF + O2 <=> CH2O + CF:O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2:CF + O2 <=> CH2O + CF:O""", +) + +entry( + index = 1309, + label = "CHF:CH[Z] + O2 <=> CHF:O + HCO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + O2 <=> CHF:O + HCO""", +) + +entry( + index = 1310, + label = "CHF:CF[Z] + O2 <=> CHF:O + CF:O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + O2 <=> CHF:O + CF:O""", +) + +entry( + index = 1311, + label = "CF2:CH + O2 <=> CF2:O + HCO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF2:CH + O2 <=> CF2:O + HCO""", +) + +entry( + index = 1312, + label = "CF2:CF + O2 <=> CF2:O + CF:O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF2:CF + O2 <=> CF2:O + CF:O""", +) + +entry( + index = 1313, + label = "CH2:CF + O <=> CH2CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + O <=> CH2CO + F""", +) + +entry( + index = 1314, + label = "CHF:CH[Z] + O <=> CHFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + O <=> CHFCO + H""", +) + +entry( + index = 1315, + label = "CHF:CF[Z] + O <=> CHFCO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + O <=> CHFCO + F""", +) + +entry( + index = 1316, + label = "CF2:CH + O <=> CF2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CH + O <=> CF2CO + H""", +) + +entry( + index = 1317, + label = "CF2:CF + O <=> CF2CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + O <=> CF2CO + F""", +) + +entry( + index = 1318, + label = "CH2:CF + OH <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH2CO + HF""", +) + +entry( + index = 1319, + label = "CHF:CH[Z] + OH <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2CO + HF""", +) + +entry( + index = 1320, + label = "CHF:CF[Z] + OH <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CHFCO + HF""", +) + +entry( + index = 1321, + label = "CF2:CF + OH <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CF2CO + HF""", +) + +entry( + index = 1322, + label = "CH2:CF + OH <=> CH3 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH3 + CF:O""", +) + +entry( + index = 1323, + label = "CHF:CH[Z] + OH <=> CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2F + HCO""", +) + +entry( + index = 1324, + label = "CHF:CF[Z] + OH <=> CH2F + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CH2F + CF:O""", +) + +entry( + index = 1325, + label = "CF2:CF + OH <=> CHF2 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CHF2 + CF:O""", +) + +entry( + index = 1326, + label = "C2HF + H <=> CH2:CF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2HF + H <=> CH2:CF""", +) + +entry( + index = 1327, + label = "C2HF + H <=> CHF:CH[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2HF + H <=> CHF:CH[Z]""", +) + +entry( + index = 1328, + label = "C2F2 + H <=> CHF:CF[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2F2 + H <=> CHF:CF[Z]""", +) + +entry( + index = 1329, + label = "C2HF + O <=> CFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + O <=> CFCO + H""", +) + +entry( + index = 1330, + label = "C2F2 + O <=> CFCO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2F2 + O <=> CFCO + F""", +) + +entry( + index = 1331, + label = "C2HF + OH <=> CHFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + OH <=> CHFCO + H""", +) + +entry( + index = 1332, + label = "C2HF + OH <=> CH2F + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + OH <=> CH2F + CO""", +) + +entry( + index = 1333, + label = "C2HF + OH <=> HCCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + OH <=> HCCO + HF""", +) + +entry( + index = 1334, + label = "C2F2 + OH <=> CF2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2F2 + OH <=> CF2CO + H""", +) + +entry( + index = 1335, + label = "C2F2 + OH <=> CFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2F2 + OH <=> CFCO + HF""", +) + +entry( + index = 1336, + label = "CH2F + CH2 <=> CH2:CHF + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2F + CH2 <=> CH2:CHF + H""", +) + +entry( + index = 1337, + label = "CH2F + CH2 <=> C2H4 + F", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2F + CH2 <=> C2H4 + F""", +) + +entry( + index = 1338, + label = "CHF2 + CH2 <=> CH2:CF2 + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CF2 + H""", +) + +entry( + index = 1339, + label = "CHF2 + CH2 <=> CH2:CHF + F", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CHF + F""", +) + +entry( + index = 1340, + label = "CF3 + CH2 <=> CH2:CF2 + F", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF3 + CH2 <=> CH2:CF2 + F""", +) + +entry( + index = 1341, + label = "CH3 + CHF <=> CH2:CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF <=> CH2:CHF + H""", +) + +entry( + index = 1342, + label = "CH2F + CHF <=> CHF:CHF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF <=> CHF:CHF[Z] + H""", +) + +entry( + index = 1343, + label = "CH2F + CHF <=> CH2:CHF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF <=> CH2:CHF + F""", +) + +entry( + index = 1344, + label = "CHF2 + CHF <=> CHF:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CF2 + H""", +) + +entry( + index = 1345, + label = "CHF2 + CHF <=> CHF:CHF[Z] + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CHF[Z] + F""", +) + +entry( + index = 1346, + label = "CF3 + CHF <=> CHF:CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CHF <=> CHF:CF2 + F""", +) + +entry( + index = 1347, + label = "CH3 + CF2 <=> CH2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CF2 <=> CH2:CF2 + H""", +) + +entry( + index = 1348, + label = "CH2F + CF2 <=> CH2:CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CH2:CF2 + F""", +) + +entry( + index = 1349, + label = "CHF2 + CF2 <=> CF2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CF2:CF2 + H""", +) + +entry( + index = 1350, + label = "CHF2 + CF2 <=> CHF:CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CHF:CF2 + F""", +) + +entry( + index = 1351, + label = "CHFCO + H <=> CH2F + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCO + H <=> CH2F + CO""", +) + +entry( + index = 1352, + label = "CHFCO + H <=> CFCO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCO + H <=> CFCO + H2""", +) + +entry( + index = 1353, + label = "CHFCO + O <=> CHF:O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCO + O <=> CHF:O + CO""", +) + +entry( + index = 1354, + label = "CF2CO + O <=> CF2:O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2CO + O <=> CF2:O + CO""", +) + +entry( + index = 1355, + label = "CHFCO + OH <=> CFCO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCO + OH <=> CFCO + H2O""", +) + +entry( + index = 1356, + label = "CFCO + H <=> CHF + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFCO + H <=> CHF + CO""", +) + +entry( + index = 1357, + label = "CFCO + O <=> CF:O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFCO + O <=> CF:O + CO""", +) + +entry( + index = 1358, + label = "HCCO + F <=> CHF + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + F <=> CHF + CO""", +) + +entry( + index = 1359, + label = "CFCO + F <=> CF2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFCO + F <=> CF2 + CO""", +) + +entry( + index = 1360, + label = "CH4 + F <=> CH3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.9e+12,'cm^3/(mol*s)'), n=0.5, Ea=(450,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + F <=> CH3 + HF""", +) + +entry( + index = 1361, + label = "CH3F + F <=> CH2F + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.35e+14,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + F <=> CH2F + HF""", +) + +entry( + index = 1362, + label = "CH2F2 + F <=> CHF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(1850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + F <=> CHF2 + HF""", +) + +entry( + index = 1363, + label = "CHF3 + F <=> CF3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + F <=> CF3 + HF""", +) + +entry( + index = 1364, + label = "CH3OH + F <=> CH3O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.62e+09,'cm^3/(mol*s)'), n=1.44, Ea=(-205,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + F <=> CH3O + HF""", +) + +entry( + index = 1365, + label = "CH3OH + F <=> CH2OH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.62e+07,'cm^3/(mol*s)'), n=1.97, Ea=(-300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + F <=> CH2OH + HF""", +) + +entry( + index = 1366, + label = "CH2O + F <=> HCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + F <=> HCO + HF""", +) + +entry( + index = 1367, + label = "CHF:O + F <=> CF:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + F <=> CF:O + HF""", +) + +entry( + index = 1368, + label = "CH3O + F <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + F <=> CH2O + HF""", +) + +entry( + index = 1369, + label = "HCO + F <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + F <=> CO + HF""", +) + +entry( + index = 1370, + label = "C2H6 + F <=> C2H5 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H6 + F <=> C2H5 + HF""", +) + +entry( + index = 1371, + label = "CH3-CH2F + F <=> CH2F-CH2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + F <=> CH2F-CH2 + HF""", +) + +entry( + index = 1372, + label = "CH3-CHF2 + F <=> CHF2-CH2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CHF2-CH2 + HF""", +) + +entry( + index = 1373, + label = "CH3-CF3 + F <=> CF3-CH2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + F <=> CF3-CH2 + HF""", +) + +entry( + index = 1374, + label = "CH3-CH2F + F <=> CH3-CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + F <=> CH3-CHF + HF""", +) + +entry( + index = 1375, + label = "CH2F-CH2F + F <=> CH2F-CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + F <=> CH2F-CHF + HF""", +) + +entry( + index = 1376, + label = "CH2F-CHF2 + F <=> CHF2-CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + F <=> CHF2-CHF + HF""", +) + +entry( + index = 1377, + label = "CH2F-CF3 + F <=> CF3-CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + F <=> CF3-CHF + HF""", +) + +entry( + index = 1378, + label = "CH3-CHF2 + F <=> CH3-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CH3-CF2 + HF""", +) + +entry( + index = 1379, + label = "CH2F-CHF2 + F <=> CH2F-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + F <=> CH2F-CF2 + HF""", +) + +entry( + index = 1380, + label = "CHF2-CHF2 + F <=> CHF2-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + F <=> CHF2-CF2 + HF""", +) + +entry( + index = 1381, + label = "CHF2-CF3 + F <=> CF3-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + F <=> CF3-CF2 + HF""", +) + +entry( + index = 1382, + label = "C2H4 + F <=> C2H3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + F <=> C2H3 + HF""", +) + +entry( + index = 1383, + label = "CF2:CF2 + F <=> CF3 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF2 + F <=> CF3 + CF2""", +) + +entry( + index = 1384, + label = "C2H3 + F <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + F <=> C2H2 + HF""", +) + +entry( + index = 1385, + label = "CHF:CF[Z] + F <=> CHF + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + F <=> CHF + CF2""", +) + +entry( + index = 1386, + label = "CF2:CF + F <=> CF2 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + F <=> CF2 + CF2""", +) + +entry( + index = 1387, + label = "CF3CO <=> CF3 + CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), + shortDesc = """The chemkin file reaction is CF3CO <=> CF3 + CO""", +) + +entry( + index = 1388, + label = "CF3CHO + H <=> CF3CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + H <=> CF3CO + H2""", +) + +entry( + index = 1389, + label = "CF3CHO + OH <=> CF3CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + OH <=> CF3CO + H2O""", +) + +entry( + index = 1390, + label = "CF3CHO + O <=> CF3CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + O <=> CF3CO + OH""", +) + +entry( + index = 1391, + label = "CF3CHO + CH3 <=> CF3CO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + CH3 <=> CF3CO + CH4""", +) + +entry( + index = 1392, + label = "CF3CHO + CF3 <=> CHF3 + CF3CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + CF3 <=> CHF3 + CF3CO""", +) + +entry( + index = 1393, + label = "CF3CHO <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3CHO <=> CF2CO + HF""", +) + +entry( + index = 1394, + label = "CF3CHO + F <=> CF3CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + F <=> CF3CO + HF""", +) + +entry( + index = 1395, + label = "CF3CHO <=> CF3 + HCO", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3CHO <=> CF3 + HCO""", +) + +entry( + index = 1396, + label = "CF3COF + H <=> CF3CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COF + H <=> CF3CO + HF""", +) + +entry( + index = 1397, + label = "CF3COF <=> CF3 + CF:O", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3COF <=> CF3 + CF:O""", +) + +entry( + index = 1398, + label = "CF3COF + CF3 <=> CF3CO + CF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COF + CF3 <=> CF3CO + CF4""", +) + +entry( + index = 1399, + label = "CF3COF + CF3-CF2 <=> CF3CO + CF3-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COF + CF3-CF2 <=> CF3CO + CF3-CF3""", +) + +entry( + index = 1400, + label = "CF3-CF3 + CF3 <=> CF4 + CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF3 + CF3 <=> CF4 + CF3-CF2""", +) + +entry( + index = 1401, + label = "CF3CO + F <=> CF3 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CO + F <=> CF3 + CF:O""", +) + +entry( + index = 1402, + label = "CF3CO + F <=> CF4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CO + F <=> CF4 + CO""", +) + +entry( + index = 1403, + label = "CF3 <=> CF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF3 <=> CF2 + F""", +) + +entry( + index = 1404, + label = "CF3-CF2 <=> CF2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", +) + +entry( + index = 1405, + label = "CF4 + CH3 <=> CH3F + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(96400,'cm^3/(mol*s)'), n=2.41, Ea=(26130,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + CH3 <=> CH3F + CF3""", +) + +entry( + index = 1406, + label = "CF3-CF2 + F <=> CF3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", +) + +entry( + index = 1407, + label = "CF3O + CO <=> CO2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", +) + +entry( + index = 1408, + label = "CF:O + CF2 <=> CF3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CF2 <=> CF3 + CO""", +) + +entry( + index = 1409, + label = "CF + CF <=> C2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + CF <=> C2F2""", +) + +entry( + index = 1410, + label = "CF2:CF2 + F <=> CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF2 + F <=> CF3-CF2""", +) + +entry( + index = 1411, + label = "F + F <=> F2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is F + F <=> F2""", +) + +entry( + index = 1412, + label = "F2 + H <=> F + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.9e+09,'cm^3/(mol*s)'), n=1.4, Ea=(1330,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is F2 + H <=> F + HF""", +) + +entry( + index = 1413, + label = "F2 + CF3 <=> CF4 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is F2 + CF3 <=> CF4 + F""", +) + +entry( + index = 1414, + label = "CH3 + F2 <=> CH3F + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + F2 <=> CH3F + F""", +) + +entry( + index = 1415, + label = "CF2 + F2 <=> CF3 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + F2 <=> CF3 + F""", +) + +entry( + index = 1416, + label = "CF:O + F2 <=> CF2:O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + F2 <=> CF2:O + F""", +) + +entry( + index = 1417, + label = "H2 + F2 <=> HF + F + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2 + F2 <=> HF + F + H""", +) + +entry( + index = 1418, + label = "F2 + CO <=> CF:O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is F2 + CO <=> CF:O + F""", +) + +entry( + index = 1419, + label = "C + F2 <=> CF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C + F2 <=> CF + F""", +) + +entry( + index = 1420, + label = "CF + F2 <=> CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + F2 <=> CF2 + F""", +) + +entry( + index = 1421, + label = "C2H4 + F2 <=> CH2F-CH2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+10,'cm^3/(mol*s)'), n=0, Ea=(4590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + F2 <=> CH2F-CH2 + F""", +) + +entry( + index = 1422, + label = "CH4 + F2 <=> CH3 + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + F2 <=> CH3 + HF + F""", +) + +entry( + index = 1423, + label = "OH + F2 <=> HF + F + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OH + F2 <=> HF + F + O""", +) + +entry( + index = 1424, + label = "H + HBR <=> H2 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.26e+10,'cm^3/(mol*s)'), n=1.05, Ea=(160,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + HBR <=> H2 + BR""", +) + +entry( + index = 1425, + label = "H + BR2 <=> HBR + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.28e+11,'cm^3/(mol*s)'), n=1, Ea=(440,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + BR2 <=> HBR + BR""", +) + +entry( + index = 1426, + label = "BR + BR <=> BR2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.92e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1700,'cal/mol'), T0=(1,'K')), efficiencies={'BrBr': 14.0, 'C': 1.5, 'FC(F)(F)Br': 3.0, 'O': 5.4, 'O=C=O': 2.3, '[C-]#[O+]': 1.15, '[O][O]': 1.15}), + shortDesc = """The chemkin file reaction is BR + BR <=> BR2""", +) + +entry( + index = 1427, + label = "H + BR <=> HBR", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.78e+21,'cm^6/(mol^2*s)'), n=-1.963, Ea=(510.5,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is H + BR <=> HBR""", +) + +entry( + index = 1428, + label = "H + CH3BR <=> HBR + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.11e+13,'cm^3/(mol*s)'), n=0, Ea=(5840,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + CH3BR <=> HBR + CH3""", +) + +entry( + index = 1429, + label = "BR2 + CH3 <=> BR + CH3BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(-390,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BR2 + CH3 <=> BR + CH3BR""", +) + +entry( + index = 1430, + label = "C2H3BR + H <=> C2H3 + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(11950,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3BR + H <=> C2H3 + HBR""", +) + +entry( + index = 1431, + label = "BR2 + C2H3 <=> BR + C2H3BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-572,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BR2 + C2H3 <=> BR + C2H3BR""", +) + +entry( + index = 1432, + label = "H + C2H5BR <=> HBR + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + C2H5BR <=> HBR + C2H5""", +) + +entry( + index = 1433, + label = "BR2 + C2H5 <=> BR + C2H5BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.57e+13,'cm^3/(mol*s)'), n=0, Ea=(-820,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BR2 + C2H5 <=> BR + C2H5BR""", +) + +entry( + index = 1434, + label = "HBR + CH3 <=> BR + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.39e+12,'cm^3/(mol*s)'), n=0, Ea=(-143,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HBR + CH3 <=> BR + CH4""", +) + +entry( + index = 1435, + label = "HBR + C2H5 <=> BR + C2H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.49, Ea=(-2810,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HBR + C2H5 <=> BR + C2H6""", +) + +entry( + index = 1436, + label = "HBR + CH2OH <=> BR + CH3OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-785,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HBR + CH2OH <=> BR + CH3OH""", +) + +entry( + index = 1437, + label = "H + CF3BR <=> CF3 + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=2.01, Ea=(3280,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + CF3BR <=> CF3 + HBR""", +) + +entry( + index = 1438, + label = "BR2 + CF3 <=> BR + CF3BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BR2 + CF3 <=> BR + CF3BR""", +) + +entry( + index = 1439, + label = "CH3 + CF3BR <=> CH3BR + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(277000,'cm^3/(mol*s)'), n=2.05, Ea=(7930,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CF3BR <=> CH3BR + CF3""", +) + +entry( + index = 1440, + label = "CF3BR <=> CF3 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(62800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3BR <=> CF3 + BR""", +) + +entry( + index = 1441, + label = "CF3 + HBR <=> CHF3 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(2560,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + HBR <=> CHF3 + BR""", +) + +entry( + index = 1442, + label = "BR + HO2 <=> HBR + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.69e+09,'cm^3/(mol*s)'), n=1, Ea=(468,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BR + HO2 <=> HBR + O2""", +) + +entry( + index = 1443, + label = "HBR + OH <=> BR + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(-310,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HBR + OH <=> BR + H2O""", +) + +entry( + index = 1444, + label = "HBR + O <=> BR + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(3060,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HBR + O <=> BR + OH""", +) + +entry( + index = 1445, + label = "HBR + HO2 <=> BR + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(420,'cm^3/(mol*s)'), n=2.93, Ea=(7677,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HBR + HO2 <=> BR + H2O2""", +) + +entry( + index = 1446, + label = "BR + CH2O <=> HBR + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BR + CH2O <=> HBR + HCO""", +) + +entry( + index = 1447, + label = "CH3 + BR <=> CH2 + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(22968,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + BR <=> CH2 + HBR""", +) + +entry( + index = 1448, + label = "CH3BR <=> CH3 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.58e+13,'s^-1'), n=0, Ea=(71700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3BR <=> CH3 + BR""", +) + +entry( + index = 1449, + label = "O + BR2 <=> BRO + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(-80,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is O + BR2 <=> BRO + BR""", +) + +entry( + index = 1450, + label = "O + CF3BR <=> BRO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(13510,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is O + CF3BR <=> BRO + CF3""", +) + +entry( + index = 1451, + label = "CH3BR + O <=> CH3 + BRO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3BR + O <=> CH3 + BRO""", +) + +entry( + index = 1452, + label = "BRO + HO2 <=> BROH + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+12,'cm^3/(mol*s)'), n=0, Ea=(-990,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BRO + HO2 <=> BROH + O2""", +) + +entry( + index = 1453, + label = "BRO + O <=> BR + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.14e+13,'cm^3/(mol*s)'), n=0, Ea=(-460,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BRO + O <=> BR + O2""", +) + +entry( + index = 1454, + label = "BRO + OH <=> BR + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BRO + OH <=> BR + HO2""", +) + +entry( + index = 1455, + label = "BRO + BRO <=> BR + BR + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BRO + BRO <=> BR + BR + O2""", +) + +entry( + index = 1456, + label = "BRO + BRO <=> BR2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.51e+10,'cm^3/(mol*s)'), n=0, Ea=(-1670,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BRO + BRO <=> BR2 + O2""", +) + +entry( + index = 1457, + label = "BRO + CO <=> CO2 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BRO + CO <=> CO2 + BR""", +) + +entry( + index = 1458, + label = "CH4 + BRO <=> CH3 + BROH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7830,'cm^3/(mol*s)'), n=2.71, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + BRO <=> CH3 + BROH""", +) + +entry( + index = 1459, + label = "CH2O + BRO <=> HCO + BROH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(11100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + BRO <=> HCO + BROH""", +) + +entry( + index = 1460, + label = "C2H4 + BRO <=> CH2BR + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + BRO <=> CH2BR + CH2O""", +) + +entry( + index = 1461, + label = "H + BRO <=> OH + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + BRO <=> OH + BR""", +) + +entry( + index = 1462, + label = "H + BRO <=> HBR + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + BRO <=> HBR + O""", +) + +entry( + index = 1463, + label = "CH3BR + OH <=> CH3 + BROH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3BR + OH <=> CH3 + BROH""", +) + +entry( + index = 1464, + label = "OH + BR2 <=> BROH + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.11e+15,'cm^3/(mol*s)'), n=-0.66, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OH + BR2 <=> BROH + BR""", +) + +entry( + index = 1465, + label = "H + BROH <=> BRO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.91, Ea=(8020,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + BROH <=> BRO + H2""", +) + +entry( + index = 1466, + label = "H + BROH <=> HBR + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + BROH <=> HBR + OH""", +) + +entry( + index = 1467, + label = "H + BROH <=> BR + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + BROH <=> BR + H2O""", +) + +entry( + index = 1468, + label = "HBR + BRO <=> BR + BROH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HBR + BRO <=> BR + BROH""", +) + +entry( + index = 1469, + label = "O + BROH <=> OH + BRO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is O + BROH <=> OH + BRO""", +) + +entry( + index = 1470, + label = "OH + BROH <=> H2O + BRO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(190,'cm^3/(mol*s)'), n=3.12, Ea=(-1250,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OH + BROH <=> H2O + BRO""", +) + +entry( + index = 1471, + label = "BROH <=> OH + BR", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(48733,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+22,'cm^3/(mol*s)'), n=-1.52, Ea=(51140,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is BROH <=> OH + BR""", +) + +entry( + index = 1472, + label = "HO2 + BROH <=> BRO + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.55, Ea=(13100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + BROH <=> BRO + H2O2""", +) + +entry( + index = 1473, + label = "OH + CH3BR <=> H2O + CH2BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.6e+07,'cm^3/(mol*s)'), n=1.3, Ea=(500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OH + CH3BR <=> H2O + CH2BR""", +) + +entry( + index = 1474, + label = "O + CH3BR <=> CH2BR + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.33, Ea=(4210,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is O + CH3BR <=> CH2BR + OH""", +) + +entry( + index = 1475, + label = "CH3 + CH3BR <=> CH4 + CH2BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH3BR <=> CH4 + CH2BR""", +) + +entry( + index = 1476, + label = "CH3BR + HO2 <=> CH2BR + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(16700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3BR + HO2 <=> CH2BR + H2O2""", +) + +entry( + index = 1477, + label = "CH3BR + BRO <=> CH2BR + BROH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3BR + BRO <=> CH2BR + BROH""", +) + +entry( + index = 1478, + label = "BR + CH2BR <=> BR2 + CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BR + CH2BR <=> BR2 + CH2""", +) + +entry( + index = 1479, + label = "CH2BR + CH2O <=> CH3BR + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.6e+11,'cm^3/(mol*s)'), n=0, Ea=(6200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + CH2O <=> CH3BR + HCO""", +) + +entry( + index = 1480, + label = "CH2BR + C2H6 <=> CH3BR + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + C2H6 <=> CH3BR + C2H5""", +) + +entry( + index = 1481, + label = "CH2BR + C2H4 <=> C2H3 + CH3BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + C2H4 <=> C2H3 + CH3BR""", +) + +entry( + index = 1482, + label = "CH2BR + HO2 <=> CH2O + OH + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + HO2 <=> CH2O + OH + BR""", +) + +entry( + index = 1483, + label = "CH2BR + CH3 <=> C2H5BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+11,'cm^3/(mol*s)'), n=0, Ea=(-4300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + CH3 <=> C2H5BR""", +) + +entry( + index = 1484, + label = "CH2BR + CH3 <=> C2H4 + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + CH3 <=> C2H4 + HBR""", +) + +entry( + index = 1485, + label = "CH2BR + CH3 <=> C2H5 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + CH3 <=> C2H5 + BR""", +) + +entry( + index = 1486, + label = "CH2BR + H2 <=> CH3BR + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(13100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + H2 <=> CH3BR + H""", +) + +entry( + index = 1487, + label = "CH2BR + HBR <=> CH3BR + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(1750,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + HBR <=> CH3BR + BR""", +) + +entry( + index = 1488, + label = "F + HBR <=> HF + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.71e+13,'cm^3/(mol*s)'), n=0, Ea=(165,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is F + HBR <=> HF + BR""", +) + +entry( + index = 1489, + label = "BR + CH3CHO <=> HBR + CH3CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.83e+12,'cm^3/(mol*s)'), n=0, Ea=(715,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BR + CH3CHO <=> HBR + CH3CO""", +) + +entry( + index = 1490, + label = "BR + CHF2-CF3 <=> HBR + CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(19300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BR + CHF2-CF3 <=> HBR + CF3-CF2""", +) + +entry( + index = 1491, + label = "BR + HCO <=> HBR + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BR + HCO <=> HBR + CO""", +) + +entry( + index = 1492, + label = "BR + CH2F2 <=> HBR + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.38e+13,'cm^3/(mol*s)'), n=0, Ea=(16580,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BR + CH2F2 <=> HBR + CHF2""", +) + +entry( + index = 1493, + label = "BR + CH3F <=> HBR + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.45e+13,'cm^3/(mol*s)'), n=0, Ea=(16100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BR + CH3F <=> HBR + CH2F""", +) + +entry( + index = 1494, + label = "H2 + BR2 <=> HBR + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+14,'cm^3/(mol*s)'), n=0, Ea=(40540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2 + BR2 <=> HBR + HBR""", +) + +entry( + index = 1495, + label = "BR + O <=> BRO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is BR + O <=> BRO""", +) + +entry( + index = 1496, + label = "CH2 + HBR <=> CH2BR + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + HBR <=> CH2BR + H""", +) + +entry( + index = 1497, + label = "C2H5 + BR <=> C2H5BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + BR <=> C2H5BR""", +) + +entry( + index = 1498, + label = "C2H5 + BR <=> C2H4 + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.11e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + BR <=> C2H4 + HBR""", +) + +entry( + index = 1499, + label = "C2H3 + BR <=> C2H3BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + BR <=> C2H3BR""", +) + +entry( + index = 1500, + label = "C2H3BR <=> C2H2 + HBR", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8.2e+18,'cm^3/(mol*s)'), n=0, Ea=(59750,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is C2H3BR <=> C2H2 + HBR""", +) + +entry( + index = 1501, + label = "C2H5BR <=> C2H4 + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'s^-1'), n=0, Ea=(53000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5BR <=> C2H4 + HBR""", +) + +entry( + index = 1502, + label = "CH2BR + O <=> CH2O + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + O <=> CH2O + BR""", +) + +entry( + index = 1503, + label = "CH2BR + OH <=> CH2O + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + OH <=> CH2O + HBR""", +) + +entry( + index = 1504, + label = "CH2BR + HO2 <=> CH3BR + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + HO2 <=> CH3BR + O2""", +) + +entry( + index = 1505, + label = "CH2BR + CHF3 <=> CH3BR + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + CHF3 <=> CH3BR + CF3""", +) + +entry( + index = 1506, + label = "CH3O + BR <=> CH2O + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + BR <=> CH2O + HBR""", +) + +entry( + index = 1507, + label = "BR + C2H4 <=> C2H3 + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BR + C2H4 <=> C2H3 + HBR""", +) + +entry( + index = 1508, + label = "OH + CF3BR <=> CF3 + BROH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OH + CF3BR <=> CF3 + BROH""", +) + +entry( + index = 1509, + label = "C2H3BR + OH <=> C2H3 + BROH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(26000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3BR + OH <=> C2H3 + BROH""", +) + +entry( + index = 1510, + label = "C2H3BR + OH <=> CH3CHO + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3BR + OH <=> CH3CHO + BR""", +) + +entry( + index = 1511, + label = "C2H3BR + O <=> CH3CO + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3BR + O <=> CH3CO + BR""", +) + +entry( + index = 1512, + label = "C2H5BR + OH <=> C2H5 + BROH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5BR + OH <=> C2H5 + BROH""", +) + +entry( + index = 1513, + label = "C2H5BR + CH3 <=> C2H5 + CH3BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5BR + CH3 <=> C2H5 + CH3BR""", +) + +entry( + index = 1514, + label = "C2H3BR + CH3 <=> C2H3 + CH3BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3BR + CH3 <=> C2H3 + CH3BR""", +) + +entry( + index = 1515, + label = "C2H5BR + CF3 <=> C2H5 + CF3BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5BR + CF3 <=> C2H5 + CF3BR""", +) + +entry( + index = 1516, + label = "C2H3BR + CF3 <=> C2H3 + CF3BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3BR + CF3 <=> C2H3 + CF3BR""", +) + +entry( + index = 1517, + label = "C2H5BR + O <=> C2H5 + BRO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5BR + O <=> C2H5 + BRO""", +) + +entry( + index = 1518, + label = "HCO + BRO <=> CO + BROH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + BRO <=> CO + BROH""", +) + +entry( + index = 1519, + label = "CH3 + BRO <=> CH2O + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + BRO <=> CH2O + HBR""", +) + +entry( + index = 1520, + label = "CH3O + BRO <=> CH2O + BROH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + BRO <=> CH2O + BROH""", +) + +entry( + index = 1521, + label = "CH3O + HBR <=> CH3OH + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(485000,'cm^3/(mol*s)'), n=1.9, Ea=(2590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + HBR <=> CH3OH + BR""", +) + +entry( + index = 1522, + label = "BR + CH2 <=> CH + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BR + CH2 <=> CH + HBR""", +) + +entry( + index = 1523, + label = "F + CH3BR <=> HF + CH2BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is F + CH3BR <=> HF + CH2BR""", +) + +entry( + index = 1524, + label = "CF3CCH + HBR <=> BTP", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(51390,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + HBR <=> BTP""", +) + +entry( + index = 1525, + label = "BTP <=> CF3CCH2 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(82460,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BTP <=> CF3CCH2 + BR""", +) + +entry( + index = 1526, + label = "BTP + H <=> CF3CHCH2 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BTP + H <=> CF3CHCH2 + BR""", +) + +entry( + index = 1527, + label = "BTP + H <=> CF3CHBRCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BTP + H <=> CF3CHBRCH2""", +) + +entry( + index = 1528, + label = "CF3CHCH2 + BR <=> CF3CHBRCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2630,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + BR <=> CF3CHBRCH2""", +) + +entry( + index = 1529, + label = "BTP + H <=> CF3CCH2 + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BTP + H <=> CF3CCH2 + HBR""", +) + +entry( + index = 1530, + label = "BTP + H <=> C2H3BR + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BTP + H <=> C2H3BR + CF3""", +) + +entry( + index = 1531, + label = "BTP + H <=> CF3CBRCH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+14,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BTP + H <=> CF3CBRCH + H2""", +) + +entry( + index = 1532, + label = "BTP + OH <=> CF3COCH3 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BTP + OH <=> CF3COCH3 + BR""", +) + +entry( + index = 1533, + label = "CF3CHCH2 + OH <=> CF3COCH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CF3COCH3 + H""", +) + +entry( + index = 1534, + label = "BTP + OH <=> CF3CBRCH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(5980,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BTP + OH <=> CF3CBRCH + H2O""", +) + +entry( + index = 1535, + label = "BTP + O <=> CH2CO + CF3 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BTP + O <=> CH2CO + CF3 + BR""", +) + +entry( + index = 1536, + label = "CF3CHCH2 + H <=> C2H4 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + H <=> C2H4 + CF3""", +) + +entry( + index = 1537, + label = "CF3CHCH2 + H <=> CF3CCH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + H <=> CF3CCH2 + H2""", +) + +entry( + index = 1538, + label = "CF3CHCH2 + O <=> CH3CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + O <=> CH3CO + CF3""", +) + +entry( + index = 1539, + label = "CF3CHCH2 + OH <=> CH3CHO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CH3CHO + CF3""", +) + +entry( + index = 1540, + label = "CF3CHCH2 + CH3 <=> C3H6 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + CH3 <=> C3H6 + CF3""", +) + +entry( + index = 1541, + label = "CF3CBRCH <=> CF3CCH + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(7170,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CBRCH <=> CF3CCH + BR""", +) + +entry( + index = 1542, + label = "CF3CCH + H <=> CF3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + H <=> CF3CCH2""", +) + +entry( + index = 1543, + label = "CF3CCH2 <=> C2H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 <=> C2H2 + CF3""", +) + +entry( + index = 1544, + label = "CF3CCH2 + O2 <=> CF3CCH + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + O2 <=> CF3CCH + HO2""", +) + +entry( + index = 1545, + label = "CF3CCH2 + H <=> C2H3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + H <=> C2H3 + CF3""", +) + +entry( + index = 1546, + label = "CF3CCH2 + O <=> CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + O <=> CH2CO + CF3""", +) + +entry( + index = 1547, + label = "CF3CCH2 + O <=> CF3CCH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + O <=> CF3CCH + OH""", +) + +entry( + index = 1548, + label = "CF3CCH2 + OH <=> CH2CO + CF3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + OH <=> CH2CO + CF3 + H""", +) + +entry( + index = 1549, + label = "CF3CCH2 + OH <=> CF3CCH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + OH <=> CF3CCH + H2O""", +) + +entry( + index = 1550, + label = "CF3CCH2 + CH3 <=> CH3CCH2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + CH3 <=> CH3CCH2 + CF3""", +) + +entry( + index = 1551, + label = "CF3CCH + H <=> C2H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + H <=> C2H2 + CF3""", +) + +entry( + index = 1552, + label = "CF3CCH + O <=> HCCO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + O <=> HCCO + CF3""", +) + +entry( + index = 1553, + label = "CF3CCH + OH <=> CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + OH <=> CH2CO + CF3""", +) + +entry( + index = 1554, + label = "CF3CCH + CH3 <=> pC3H4 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + CH3 <=> pC3H4 + CF3""", +) + +entry( + index = 1555, + label = "CH3CO + CF3 <=> CF3COCH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + CF3 <=> CF3COCH3""", +) + +entry( + index = 1556, + label = "CF3COCH3 + H <=> CH2CO + H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COCH3 + H <=> CH2CO + H2 + CF3""", +) + +entry( + index = 1557, + label = "CF3COCH3 + OH <=> CH2CO + H2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COCH3 + OH <=> CH2CO + H2O + CF3""", +) + +entry( + index = 1558, + label = "BTP + CF3 <=> CF3CBRCH + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(10500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BTP + CF3 <=> CF3CBRCH + CHF3""", +) + +entry( + index = 1559, + label = "BTP + CF3 <=> CF3CCH2 + CF3BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BTP + CF3 <=> CF3CCH2 + CF3BR""", +) + +entry( + index = 1560, + label = "BTP + F <=> CF3CBRCH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BTP + F <=> CF3CBRCH + HF""", +) + +entry( + index = 1561, + label = "CF3BR + CF3 <=> CF3-CF3 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3BR + CF3 <=> CF3-CF3 + BR""", +) + +entry( + index = 1562, + label = "CF3COCH3 + F <=> HF + CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COCH3 + F <=> HF + CH2CO + CF3""", +) + +entry( + index = 1563, + label = "CF3CCH + F <=> CF3 + C2HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + F <=> CF3 + C2HF""", +) + +entry( + index = 1564, + label = "C3H8 + F <=> nC3H7 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + F <=> nC3H7 + HF""", +) + +entry( + index = 1565, + label = "C3H8 + F <=> iC3H7 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + F <=> iC3H7 + HF""", +) + +entry( + index = 1566, + label = "C3H8 + CF3 <=> nC3H7 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + CF3 <=> nC3H7 + CHF3""", +) + +entry( + index = 1567, + label = "C3H8 + CF3 <=> iC3H7 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + CF3 <=> iC3H7 + CHF3""", +) + +entry( + index = 1568, + label = "C3H8 + CF3-CF2 <=> nC3H7 + CHF2-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + CF3-CF2 <=> nC3H7 + CHF2-CF3""", +) + +entry( + index = 1569, + label = "C3H8 + CF3-CF2 <=> iC3H7 + CHF2-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + CF3-CF2 <=> iC3H7 + CHF2-CF3""", +) + +entry( + index = 1570, + label = "C3H8 + BR <=> nC3H7 + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + BR <=> nC3H7 + HBR""", +) + +entry( + index = 1571, + label = "C3H8 + BR <=> iC3H7 + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(8600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + BR <=> iC3H7 + HBR""", +) + +entry( + index = 1572, + label = "C2H5OH + F <=> CH3CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + F <=> CH3CH2O + HF""", +) + +entry( + index = 1573, + label = "C2H5OH + F <=> CH3CHOH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + F <=> CH3CHOH + HF""", +) + +entry( + index = 1574, + label = "C2H5OH + F <=> C2H4OH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + F <=> C2H4OH + HF""", +) + +entry( + index = 1575, + label = "C2H5OH + CF3 <=> CH3CHOH + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + CF3 <=> CH3CHOH + CHF3""", +) + +entry( + index = 1576, + label = "C2H5OH + BR <=> CH3CHOH + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + BR <=> CH3CHOH + HBR""", +) + diff --git a/input/kinetics/libraries/2-BTP/seed/dictionary.txt b/input/kinetics/libraries/2-BTP/seed/dictionary.txt new file mode 100644 index 0000000000..553a7a269e --- /dev/null +++ b/input/kinetics/libraries/2-BTP/seed/dictionary.txt @@ -0,0 +1,1638 @@ +H +multiplicity 2 +1 H u1 p0 c0 + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CO2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +HCO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CH2O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C +1 C u0 p2 c0 + +CH +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH2 +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HCCO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CH2CO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH2* +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +AR +1 Ar u0 p4 c0 + +CH3OH +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH2OH +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH3O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C3H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C2O +multiplicity 3 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u2 p0 c0 {2,D} + +H2CC +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +HCCOH +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +C4H2 +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +nC4H3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +iC4H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +pC3H4 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +aC3H4 +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CH3CCH2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +aC3H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C4H4 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C4H6 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH2CHO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +iC4H5 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +nC4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +CH3CHO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH3CO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH2OCH2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2OCH +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C3H8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C4H81 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H612 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C5H5 +multiplicity 2 +1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C6H6 +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C6H5CH2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C6H5CH3 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +CH3CHCH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +cC3H4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H3CHO +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +lC5H7 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u1 p0 c0 {2,S} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +nC3H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +iC3H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CH3CHOCH2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH3CH2CHO +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CH3COCH3 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +H2C4O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C6H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {7,S} +6 C u0 p0 c0 {4,T} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +C6H3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {7,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 C u1 p0 c0 {1,D} {8,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {9,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} + +l-C6H4 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} + +o-C6H4 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {6,S} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {3,S} {5,T} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CH2CHCHCHO +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {4,S} {6,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u1 p0 c0 {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C5H6 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +CH3CHCHCO +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u1 p0 c0 {1,D} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C4H6O25 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C2H3CHOCH2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C4H6-2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +C4H6O23 +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +CH3CHCHCHO +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C4H4O +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {9,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +iC4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +iC4H8 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +pC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +sC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C4H82 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +iC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H10 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +iC4H10 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +tC4H9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +OC6H4CH3 +multiplicity 2 +1 O u1 p2 c0 {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {8,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {8,B} {14,S} +8 C u0 p0 c0 {1,S} {5,B} {7,B} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} + +C6H5CHO +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {4,B} {6,B} {12,S} +8 C u0 p0 c0 {1,D} {2,S} {14,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} + +C6H5CH2OH +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {8,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {6,B} {8,B} {13,S} +8 C u0 p0 c0 {5,B} {7,B} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} + +HOC6H4CH3 +1 O u0 p2 c0 {4,S} {16,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {3,B} {4,B} {15,S} +6 C u0 p0 c0 {3,B} {8,B} {12,S} +7 C u0 p0 c0 {4,B} {8,B} {14,S} +8 C u0 p0 c0 {6,B} {7,B} {13,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} + +C6H5O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {8,S} +4 C u0 p0 c0 {3,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {2,B} {6,B} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} + +C6H4O2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {2,D} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {3,S} {7,D} {12,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} + +C6H5OH +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {7,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {9,S} +6 C u0 p0 c0 {5,B} {7,B} {10,S} +7 C u0 p0 c0 {4,B} {6,B} {11,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +C5H4O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {2,S} {5,D} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +C5H5O(1,3) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u1 p0 c0 {2,S} {6,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {3,S} {5,D} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C5H5O(2,4) +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C5H4OH +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {3,S} {5,D} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {1,S} + +C5H5OH +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +c-C4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C2H5OH +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CH3CH2O +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH3CHOH +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +HOC2H4O2 +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +CF3-CHF +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CHF:CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +F +multiplicity 2 +1 F u1 p3 c0 + +CH2F +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +HF +1 F u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CHF +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +CHF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CH2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p1 c0 {1,S} + +CF:O +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u1 p0 c0 {1,S} {2,D} + +CHF:O +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CHF2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +CF2:O +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} + +CF2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p1 c0 {1,S} {2,S} + +CF2CO +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,D} {4,D} + +CH3F +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CF4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CHFCO +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} + +CF3O +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u1 p2 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CH2:CF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2HF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +CH2:CHF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH3-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH3-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CHF2-CHF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CH2:CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH2F-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CHF:CHF[Z] +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CH2F-CH2 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2F-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CHF2-CH2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u1 p0 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CF3-CH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} + +CHF2-CF2 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +CF3-CF2 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} + +CF2:CF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} + +CF3-CF3 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} + +C2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} + +CHF:CH[Z] +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +CF2:CH +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +CHF:CF[Z] +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + +CF2:CF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u1 p0 c0 {3,S} {4,D} + +CFCO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} + +CF3CO +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,D} {5,S} + +CF3CHO +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,D} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CF3COF +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {5,D} {6,S} + +F2 +1 F u0 p3 c0 {2,S} +2 F u0 p3 c0 {1,S} + +BR +multiplicity 2 +1 Br u1 p3 c0 + +BR2 +1 Br u0 p3 c0 {2,S} +2 Br u0 p3 c0 {1,S} + +HBR +1 Br u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +BRO +multiplicity 2 +1 Br u0 p3 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CH2BR +multiplicity 2 +1 Br u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +BROH +1 Br u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +C2H3BR +1 Br u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CF3CCH +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {7,S} +7 H u0 p0 c0 {6,S} + +BTP +1 Br u0 p3 c0 {6,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +CF3CHCH2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} + +CF3COCH3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,D} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CF3CCH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u1 p0 c0 {4,S} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CF3BR +1 Br u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + diff --git a/input/kinetics/libraries/2-BTP/seed/reactions.py b/input/kinetics/libraries/2-BTP/seed/reactions.py new file mode 100644 index 0000000000..f5c70df7ea --- /dev/null +++ b/input/kinetics/libraries/2-BTP/seed/reactions.py @@ -0,0 +1,6245 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2-BTP/seed" +shortDesc = "2-BTP-seed" +longDesc = """ +b'Burgess, D. R., Babushok, V. I., Linteris, G. T., & Manion, J. A. (2015). +A Chemical Kinetic Mechanism for 2-Bromo-3,3,3-trifluoropropene (2-BTP) Flame Inhibition. +International Journal of Chemical Kinetics, 47(9), 533?563. https://doi.org/10.1002/kin.20923 +Obtained from https://onlinelibrary.wiley.com/doi/full/10.1002/kin.20923' + +Training reactions removed using kinetics_library_to_training notebook +""" +autoGenerated=False +entry( + index = 0, + label = "H + O2 <=> O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.203e+16,'cm^3/(mol*s)'), n=-0.671, Ea=(17041,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + O2 <=> O + OH""", +) + +entry( + index = 1, + label = "H + H <=> H2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.78e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 0.0, '[Ar]': 0.63, '[H][H]': 0.0}), + shortDesc = """The chemkin file reaction is H + H <=> H2""", +) + +entry( + index = 2, + label = "H + H + H2 <=> H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + H + H2 <=> H2 + H2""", +) + +entry( + index = 3, + label = "H + H + H2O <=> H2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.624e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + H + H2O <=> H2 + H2O""", +) + +entry( + index = 4, + label = "H + H + CO2 <=> H2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", +) + +entry( + index = 5, + label = "H + OH <=> H2O", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.1e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 6.3, 'O=C=O': 3.6, '[Ar]': 0.38, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + OH <=> H2O""", +) + +entry( + index = 6, + label = "O + H <=> OH", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.428e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is O + H <=> OH""", +) + +entry( + index = 7, + label = "O + O <=> O2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 15.4, 'O=C=O': 3.6, '[Ar]': 0.83, '[C-]#[O+]': 1.75, '[H][H]': 2.4}), + shortDesc = """The chemkin file reaction is O + O <=> O2""", +) + +entry( + index = 8, + label = "H + O2 <=> HO2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.139e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.594e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={'O': 11.89, 'O=C=O': 2.18, '[Ar]': 0.4, '[C-]#[O+]': 1.09, '[O][O]': 0.85}), + shortDesc = """The chemkin file reaction is H + O2 <=> HO2""", +) + +entry( + index = 9, + label = "OH + OH <=> H2O2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.11e+14,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.01e+17,'cm^6/(mol^2*s)'), n=-0.584, Ea=(-2293,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={'O': 6.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is OH + OH <=> H2O2""", +) + +entry( + index = 10, + label = "HO2 + H <=> O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + H <=> O + H2O""", +) + +entry( + index = 11, + label = "HO2 + H <=> OH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.743e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + H <=> OH + OH""", +) + +entry( + index = 12, + label = "HO2 + HO2 <=> O2 + H2O2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.658e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", +) + +entry( + index = 13, + label = "OH + HO2 <=> H2O + O2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.41e+18,'cm^3/(mol*s)'), n=-1.76, Ea=(60,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+85,'cm^3/(mol*s)'), n=-22.3, Ea=(26900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.074e+71,'cm^3/(mol*s)'), n=-16.72, Ea=(32900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=2, Ea=(40000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+136,'cm^3/(mol*s)'), n=-40, Ea=(34800,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is OH + HO2 <=> H2O + O2""", +) + +entry( + index = 14, + label = "H2O2 + H <=> OH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2O2 + H <=> OH + H2O""", +) + +entry( + index = 15, + label = "H2O2 + OH <=> HO2 + H2O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.67e+41,'cm^3/(mol*s)'), n=-7, Ea=(37600,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is H2O2 + OH <=> HO2 + H2O""", +) + +entry( + index = 16, + label = "CO + O <=> CO2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.173e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CO + O <=> CO2""", +) + +entry( + index = 17, + label = "CO + OH <=> CO2 + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(58720,'cm^3/(mol*s)'), n=2.053, Ea=(-355.67,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(331.83,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CO + OH <=> CO2 + H""", +) + +entry( + index = 18, + label = "CO + O2 <=> CO2 + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CO + O2 <=> CO2 + O""", +) + +entry( + index = 19, + label = "CO + HO2 <=> CO2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17942.6,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CO + HO2 <=> CO2 + OH""", +) + +entry( + index = 20, + label = "HCO + O <=> CO2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + O <=> CO2 + H""", +) + +entry( + index = 21, + label = "HCO <=> CO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.74e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 3.6, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is HCO <=> CO + H""", +) + +entry( + index = 22, + label = "HCO + H2O <=> CO + H + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.122e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + H2O <=> CO + H + H2O""", +) + +entry( + index = 23, + label = "CO + H2 <=> CH2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CO + H2 <=> CH2O""", +) + +entry( + index = 24, + label = "C + OH <=> CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C + OH <=> CO + H""", +) + +entry( + index = 25, + label = "C + O2 <=> CO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C + O2 <=> CO + O""", +) + +entry( + index = 26, + label = "CH + H <=> C + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + H <=> C + H2""", +) + +entry( + index = 27, + label = "CH + O <=> CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + O <=> CO + H""", +) + +entry( + index = 28, + label = "CH + OH <=> HCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + OH <=> HCO + H""", +) + +entry( + index = 29, + label = "CH + H2 <=> CH2 + H", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(1.107e+08,'cm^3/(mol*s)'), n=1.79, Ea=(1670,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + H2 <=> CH2 + H""", +) + +entry( + index = 30, + label = "CH + H2O <=> CH2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + H2O <=> CH2O + H""", +) + +entry( + index = 31, + label = "CH + O2 <=> HCO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + O2 <=> HCO + O""", +) + +entry( + index = 32, + label = "CH + CO <=> HCCO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH + CO <=> HCCO""", +) + +entry( + index = 33, + label = "CH + CO2 <=> HCO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.4e+12,'cm^3/(mol*s)'), n=0, Ea=(690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + CO2 <=> HCO + CO""", +) + +entry( + index = 34, + label = "HCO + H <=> CH2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is HCO + H <=> CH2O""", +) + +entry( + index = 35, + label = "CH2 + H <=> CH3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1230,'cal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(1995,'K'), T2=(5590,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2 + H <=> CH3""", +) + +entry( + index = 36, + label = "CH2 + O <=> HCO + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2 + O <=> HCO + H""", +) + +entry( + index = 37, + label = "CH2 + OH <=> CH2O + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2 + OH <=> CH2O + H""", +) + +entry( + index = 38, + label = "CH2 + OH <=> CH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + OH <=> CH + H2O""", +) + +entry( + index = 39, + label = "CH2 + H2 <=> H + CH3", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2 + H2 <=> H + CH3""", +) + +entry( + index = 40, + label = "CH2 + O2 <=> HCO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + O2 <=> HCO + OH""", +) + +entry( + index = 41, + label = "CH2 + O2 <=> CO2 + H + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + O2 <=> CO2 + H + H""", +) + +entry( + index = 42, + label = "CH2 + HO2 <=> CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + HO2 <=> CH2O + OH""", +) + +entry( + index = 43, + label = "CH2 + C <=> C2H + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + C <=> C2H + H""", +) + +entry( + index = 44, + label = "CH2 + CO <=> CH2CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2 + CO <=> CH2CO""", +) + +entry( + index = 45, + label = "CH2 + CH <=> C2H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + CH <=> C2H2 + H""", +) + +entry( + index = 46, + label = "CH2 + CH2 <=> C2H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + CH2 <=> C2H2 + H2""", +) + +entry( + index = 47, + label = "CH2* + N2 <=> CH2 + N2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + N2 <=> CH2 + N2""", +) + +entry( + index = 48, + label = "CH2* + AR <=> CH2 + AR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + AR <=> CH2 + AR""", +) + +entry( + index = 49, + label = "CH2* + O <=> CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + O <=> CO + H2""", +) + +entry( + index = 50, + label = "CH2* + O2 <=> H + OH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + O2 <=> H + OH + CO""", +) + +entry( + index = 51, + label = "CH2* + O2 <=> CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + O2 <=> CO + H2O""", +) + +entry( + index = 52, + label = "CH2* + H2O <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.1507, T3=(134,'K'), T1=(2383,'K'), T2=(7265,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2* + H2O <=> CH3OH""", +) + +entry( + index = 53, + label = "CH2* + H2O <=> CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + H2O <=> CH2 + H2O""", +) + +entry( + index = 54, + label = "CH2* + CO <=> CH2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CO <=> CH2 + CO""", +) + +entry( + index = 55, + label = "CH2* + CO2 <=> CH2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CO2 <=> CH2 + CO2""", +) + +entry( + index = 56, + label = "CH2* + CO2 <=> CH2O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CO2 <=> CH2O + CO""", +) + +entry( + index = 57, + label = "CH2O + H <=> CH2OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2O + H <=> CH2OH""", +) + +entry( + index = 58, + label = "CH2O + H <=> CH3O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2O + H <=> CH3O""", +) + +entry( + index = 59, + label = "CH2O + CH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CH <=> CH2CO + H""", +) + +entry( + index = 60, + label = "CH3 + H <=> CH4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.175e+15,'cm^3/(mol*s)'), n=-0.63, Ea=(383,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.193e+32,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + H <=> CH4""", +) + +entry( + index = 61, + label = "CH3 + O <=> CH2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.43e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + O <=> CH2O + H""", +) + +entry( + index = 62, + label = "CH3 + OH <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.2105, T3=(83.5,'K'), T1=(5398,'K'), T2=(8370,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + OH <=> CH3OH""", +) + +entry( + index = 63, + label = "CH3 + OH <=> CH2 + H2O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH3 + OH <=> CH2 + H2O""", +) + +entry( + index = 64, + label = "CH3 + O2 <=> O + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.083e+13,'cm^3/(mol*s)'), n=0, Ea=(28800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + O2 <=> O + CH3O""", +) + +entry( + index = 65, + label = "CH3 + O2 <=> OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + O2 <=> OH + CH2O""", +) + +entry( + index = 66, + label = "CH3 + HO2 <=> CH3O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.411e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH3O + OH""", +) + +entry( + index = 67, + label = "CH3 + C <=> C2H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + C <=> C2H2 + H""", +) + +entry( + index = 68, + label = "CH3 + CH <=> C2H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH <=> C2H3 + H""", +) + +entry( + index = 69, + label = "CH3 + CH2 <=> C2H4 + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH3 + CH2 <=> C2H4 + H""", +) + +entry( + index = 70, + label = "CH3 + CH3 <=> C2H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.24e+16,'cm^3/(mol*s)'), n=-0.97, Ea=(620,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.54e+50,'cm^6/(mol^2*s)'), n=-9.67, Ea=(6220,'cal/mol'), T0=(1,'K')), alpha=0.5325, T3=(151,'K'), T1=(1038,'K'), T2=(4970,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + CH3 <=> C2H6""", +) + +entry( + index = 71, + label = "CH3 + CH3 <=> H + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.408e+13,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH3 <=> H + C2H5""", +) + +entry( + index = 72, + label = "CH3 + HCCO <=> C2H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + HCCO <=> C2H4 + CO""", +) + +entry( + index = 73, + label = "CH3 + C2H <=> C3H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + C2H <=> C3H3 + H""", +) + +entry( + index = 74, + label = "CH3O + H <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.6e+28,'cm^6/(mol^2*s)'), n=-4, Ea=(3025,'cal/mol'), T0=(1,'K')), alpha=0.8902, T3=(144,'K'), T1=(2838,'K'), T2=(45569,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH3OH""", +) + +entry( + index = 75, + label = "CH3O + H <=> CH2OH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH2OH + H""", +) + +entry( + index = 76, + label = "CH3O + H <=> CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH3 + OH""", +) + +entry( + index = 77, + label = "CH3O + H <=> CH2* + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH2* + H2O""", +) + +entry( + index = 78, + label = "CH2OH + H <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+31,'cm^6/(mol^2*s)'), n=-4.8, Ea=(3300,'cal/mol'), T0=(1,'K')), alpha=0.7679, T3=(338,'K'), T1=(1812,'K'), T2=(5081,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2OH + H <=> CH3OH""", +) + +entry( + index = 79, + label = "CH2OH + H <=> CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OH + H <=> CH3 + OH""", +) + +entry( + index = 80, + label = "CH2OH + H <=> CH2* + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OH + H <=> CH2* + H2O""", +) + +entry( + index = 81, + label = "CH4 + CH <=> C2H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + CH <=> C2H4 + H""", +) + +entry( + index = 82, + label = "CH4 + CH2 <=> CH3 + CH3", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH4 + CH2 <=> CH3 + CH3""", +) + +entry( + index = 83, + label = "C2H + H <=> C2H2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H + H <=> C2H2""", +) + +entry( + index = 84, + label = "C2H + O <=> CH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H + O <=> CH + CO""", +) + +entry( + index = 85, + label = "C2H + OH <=> H + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H + OH <=> H + HCCO""", +) + +entry( + index = 86, + label = "C2H + O2 <=> HCO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H + O2 <=> HCO + CO""", +) + +entry( + index = 87, + label = "C2O + H <=> CH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2O + H <=> CH + CO""", +) + +entry( + index = 88, + label = "C2O + O <=> CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2O + O <=> CO + CO""", +) + +entry( + index = 89, + label = "C2O + OH <=> CO + CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2O + OH <=> CO + CO + H""", +) + +entry( + index = 90, + label = "C2O + O2 <=> CO + CO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2O + O2 <=> CO + CO + O""", +) + +entry( + index = 91, + label = "HCCO + H <=> CH2* + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + H <=> CH2* + CO""", +) + +entry( + index = 92, + label = "HCCO + O <=> H + CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + O <=> H + CO + CO""", +) + +entry( + index = 93, + label = "HCCO + O2 <=> OH + CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + O2 <=> OH + CO + CO""", +) + +entry( + index = 94, + label = "HCCO + CH <=> C2H2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + CH <=> C2H2 + CO""", +) + +entry( + index = 95, + label = "HCCO + CH2 <=> C2H3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + CH2 <=> C2H3 + CO""", +) + +entry( + index = 96, + label = "HCCO + HCCO <=> C2H2 + CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + HCCO <=> C2H2 + CO + CO""", +) + +entry( + index = 97, + label = "C2H2 <=> H2CC", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.091e+15,'s^-1'), n=-0.52, Ea=(50750,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.341e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H2 <=> H2CC""", +) + +entry( + index = 98, + label = "C2H3 <=> C2H2 + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.573e+08,'s^-1'), n=1.62, Ea=(37048.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.71e+27,'cm^3/(mol*s)'), n=-3.4, Ea=(35798.7,'cal/mol'), T0=(1,'K')), alpha=1.9816, T3=(5383.7,'K'), T1=(4.29,'K'), T2=(-0.08,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H3 <=> C2H2 + H""", +) + +entry( + index = 99, + label = "C2H2 + O <=> CH2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.08e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + O <=> CH2 + CO""", +) + +entry( + index = 100, + label = "C2H2 + O <=> HCCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.632e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + O <=> HCCO + H""", +) + +entry( + index = 101, + label = "C2H2 + OH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH2CO + H""", +) + +entry( + index = 102, + label = "C2H2 + OH <=> HCCOH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + OH <=> HCCOH + H""", +) + +entry( + index = 103, + label = "C2H2 + OH <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH3 + CO""", +) + +entry( + index = 104, + label = "C2H2 + HCO <=> C2H3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + HCO <=> C2H3 + CO""", +) + +entry( + index = 105, + label = "C2H2 + CH2 <=> C3H3 + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is C2H2 + CH2 <=> C3H3 + H""", +) + +entry( + index = 106, + label = "C2H2 + C2H <=> C4H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + C2H <=> C4H2 + H""", +) + +entry( + index = 107, + label = "C2H2 + C2H <=> nC4H3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H2 + C2H <=> nC4H3""", +) + +entry( + index = 108, + label = "C2H2 + C2H <=> iC4H3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H2 + C2H <=> iC4H3""", +) + +entry( + index = 109, + label = "C2H2 + HCCO <=> C3H3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + HCCO <=> C3H3 + CO""", +) + +entry( + index = 110, + label = "C2H2 + CH3 <=> pC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+09,'cm^3/(mol*s)'), n=1.1, Ea=(13644,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> pC3H4 + H""", +) + +entry( + index = 111, + label = "C2H2 + CH3 <=> aC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.14e+09,'cm^3/(mol*s)'), n=0.86, Ea=(22153,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> aC3H4 + H""", +) + +entry( + index = 112, + label = "C2H2 + CH3 <=> CH3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> CH3CCH2""", +) + +entry( + index = 113, + label = "C2H2 + CH3 <=> aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35730,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> aC3H5""", +) + +entry( + index = 114, + label = "H2CC + H <=> C2H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2CC + H <=> C2H2 + H""", +) + +entry( + index = 115, + label = "H2CC + OH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2CC + OH <=> CH2CO + H""", +) + +entry( + index = 116, + label = "H2CC + O2 <=> HCO + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.947e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2CC + O2 <=> HCO + HCO""", +) + +entry( + index = 117, + label = "H2CC + C2H2 <=> C4H4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.055, Ea=(-2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+60,'cm^6/(mol^2*s)'), n=-12.599, Ea=(7417,'cal/mol'), T0=(1,'K')), alpha=0.98, T3=(56,'K'), T1=(580,'K'), T2=(4164,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H2CC + C2H2 <=> C4H4""", +) + +entry( + index = 118, + label = "H2CC + C2H4 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2CC + C2H4 <=> C4H6""", +) + +entry( + index = 119, + label = "CH2CO + H <=> CH2CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=-0.06, Ea=(8500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+41,'cm^6/(mol^2*s)'), n=-7.64, Ea=(11900,'cal/mol'), T0=(1,'K')), alpha=0.337, T3=(1707,'K'), T1=(3200,'K'), T2=(4131,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2CO + H <=> CH2CHO""", +) + +entry( + index = 120, + label = "CH2CO + H <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.43, Ea=(2690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + H <=> CH3 + CO""", +) + +entry( + index = 121, + label = "CH2CO + O <=> CH2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + O <=> CH2 + CO2""", +) + +entry( + index = 122, + label = "HCCOH + H <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCOH + H <=> CH2CO + H""", +) + +entry( + index = 123, + label = "C2H3 + H <=> C2H4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H3 + H <=> C2H4""", +) + +entry( + index = 124, + label = "C2H3 + O <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O <=> CH2CO + H""", +) + +entry( + index = 125, + label = "C2H3 + O <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O <=> CH3 + CO""", +) + +entry( + index = 126, + label = "C2H3 + O2 <=> CH2CHO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.803e+10,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O2 <=> CH2CHO + O""", +) + +entry( + index = 127, + label = "C2H3 + O2 <=> HCO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.031e+17,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O2 <=> HCO + CH2O""", +) + +entry( + index = 128, + label = "C2H3 + HO2 <=> CH2CHO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + HO2 <=> CH2CHO + OH""", +) + +entry( + index = 129, + label = "C2H3 + CH3 <=> C3H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(10139.8,'K'), efficiencies={'C': 2.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> C3H6""", +) + +entry( + index = 130, + label = "C2H3 + CH3 <=> aC3H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(18618,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> aC3H5 + H""", +) + +entry( + index = 131, + label = "C2H3 + C2H2 <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> C4H4 + H""", +) + +entry( + index = 132, + label = "C2H3 + C2H2 <=> iC4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+46,'cm^3/(mol*s)'), n=-10.98, Ea=(18600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> iC4H5""", +) + +entry( + index = 133, + label = "C2H3 + C2H3 <=> iC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+22,'cm^3/(mol*s)'), n=-2.44, Ea=(13654,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> iC4H5 + H""", +) + +entry( + index = 134, + label = "C2H3 + C2H3 <=> nC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15361,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> nC4H5 + H""", +) + +entry( + index = 135, + label = "CH2CHO <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.8e+41,'s^-1'), n=-9.147, Ea=(46900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO <=> CH3 + CO""", +) + +entry( + index = 136, + label = "CH2CHO + H <=> CH3CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.2e+39,'cm^6/(mol^2*s)'), n=-7.297, Ea=(4700,'cal/mol'), T0=(1,'K')), alpha=0.55, T3=(8900,'K'), T1=(4350,'K'), T2=(7244,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3CHO""", +) + +entry( + index = 137, + label = "CH2CHO + H <=> CH3CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3CO + H""", +) + +entry( + index = 138, + label = "CH2CHO + H <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3 + HCO""", +) + +entry( + index = 139, + label = "CH2CHO + O2 <=> CH2O + CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> CH2O + CO + OH""", +) + +entry( + index = 140, + label = "CH3 + CO <=> CH3CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.85e+07,'cm^3/(mol*s)'), n=1.65, Ea=(6150,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.8e+30,'cm^6/(mol^2*s)'), n=-5.395, Ea=(8600,'cal/mol'), T0=(1,'K')), alpha=0.258, T3=(598,'K'), T1=(21002,'K'), T2=(1773,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + CO <=> CH3CO""", +) + +entry( + index = 141, + label = "CH3CO + H <=> CH3CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5500,'cal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5132,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3CO + H <=> CH3CHO""", +) + +entry( + index = 142, + label = "CH3CO + H <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + H <=> CH3 + HCO""", +) + +entry( + index = 143, + label = "CH3CO + O <=> CH3 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + O <=> CH3 + CO2""", +) + +entry( + index = 144, + label = "CH3CO + OH <=> CH3 + CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + OH <=> CH3 + CO + OH""", +) + +entry( + index = 145, + label = "CH3CO + HO2 <=> CH3 + CO2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + HO2 <=> CH3 + CO2 + OH""", +) + +entry( + index = 146, + label = "CH3 + HCO <=> CH3CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+48,'cm^6/(mol^2*s)'), n=-9.588, Ea=(5100,'cal/mol'), T0=(1,'K')), alpha=0.6173, T3=(13.08,'K'), T1=(2078,'K'), T2=(5093,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + HCO <=> CH3CHO""", +) + +entry( + index = 147, + label = "CH3CHO + H <=> CH4 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + H <=> CH4 + HCO""", +) + +entry( + index = 148, + label = "CH3CHO + HCO <=> CO + HCO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + HCO <=> CO + HCO + CH4""", +) + +entry( + index = 149, + label = "CH2OCH2 <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH3 + HCO""", +) + +entry( + index = 150, + label = "CH2OCH2 <=> CH3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH3CHO""", +) + +entry( + index = 151, + label = "CH2OCH2 <=> CH4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH4 + CO""", +) + +entry( + index = 152, + label = "CH2OCH2 + H <=> C2H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> C2H3 + H2O""", +) + +entry( + index = 153, + label = "CH2OCH2 + H <=> C2H4 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.51e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> C2H4 + OH""", +) + +entry( + index = 154, + label = "CH2OCH <=> CH3 + CO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.16e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2OCH <=> CH3 + CO""", +) + +entry( + index = 155, + label = "CH2OCH <=> CH2CHO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2OCH <=> CH2CHO""", +) + +entry( + index = 156, + label = "CH2OCH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2OCH <=> CH2CO + H""", +) + +entry( + index = 157, + label = "C2H4 <=> H2 + H2CC", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.2e+13,'s^-1'), n=0.44, Ea=(88770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.8e+51,'cm^3/(mol*s)'), n=-9.31, Ea=(99860,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H4 <=> H2 + H2CC""", +) + +entry( + index = 158, + label = "C2H4 + H <=> C2H5", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.367e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.027e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(9147,'K'), T2=(-152.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H4 + H <=> C2H5""", +) + +entry( + index = 159, + label = "C2H4 + O <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + O <=> CH3 + HCO""", +) + +entry( + index = 160, + label = "C2H4 + O <=> CH2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(384000,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + O <=> CH2 + CH2O""", +) + +entry( + index = 161, + label = "C2H4 + HCO <=> C2H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + HCO <=> C2H5 + CO""", +) + +entry( + index = 162, + label = "C2H4 + CH <=> aC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH <=> aC3H4 + H""", +) + +entry( + index = 163, + label = "C2H4 + CH <=> pC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH <=> pC3H4 + H""", +) + +entry( + index = 164, + label = "C2H4 + CH2 <=> aC3H5 + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is C2H4 + CH2 <=> aC3H5 + H""", +) + +entry( + index = 165, + label = "C2H4 + CH2* <=> H2CC + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH2* <=> H2CC + CH4""", +) + +entry( + index = 166, + label = "C2H4 + C2H <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + C2H <=> C4H4 + H""", +) + +entry( + index = 167, + label = "C2H4 + HO2 <=> CH2OCH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + HO2 <=> CH2OCH2 + OH""", +) + +entry( + index = 168, + label = "C2H5 + H <=> C2H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5 + H <=> C2H6""", +) + +entry( + index = 169, + label = "C2H5 + O <=> CH3 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.604e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3 + CH2O""", +) + +entry( + index = 170, + label = "C2H5 + O <=> CH3CHO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3CHO + H""", +) + +entry( + index = 171, + label = "C2H5 + HO2 <=> CH3 + CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> CH3 + CH2O + OH""", +) + +entry( + index = 172, + label = "C2H5 + CH3 <=> C3H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.9e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.8e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5 + CH3 <=> C3H8""", +) + +entry( + index = 173, + label = "C2H5 + C2H3 <=> C4H81", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.55e+56,'cm^6/(mol^2*s)'), n=-11.79, Ea=(8984.5,'cal/mol'), T0=(1,'K')), alpha=0.198, T3=(2277.9,'K'), T1=(60000,'K'), T2=(5723.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> C4H81""", +) + +entry( + index = 174, + label = "C2H5 + C2H3 <=> aC3H5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.9e+32,'cm^3/(mol*s)'), n=-5.22, Ea=(19747,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> aC3H5 + CH3""", +) + +entry( + index = 175, + label = "C2H6 + CH2* <=> C2H5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H6 + CH2* <=> C2H5 + CH3""", +) + +entry( + index = 176, + label = "C3H3 + O <=> CH2O + C2H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + O <=> CH2O + C2H""", +) + +entry( + index = 177, + label = "C3H3 + O2 <=> CH2CO + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(2868,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + O2 <=> CH2CO + HCO""", +) + +entry( + index = 178, + label = "C3H3 + HO2 <=> OH + CO + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> OH + CO + C2H3""", +) + +entry( + index = 179, + label = "C3H3 + HCCO <=> C4H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + HCCO <=> C4H4 + CO""", +) + +entry( + index = 180, + label = "C3H3 + CH <=> iC4H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + CH <=> iC4H3 + H""", +) + +entry( + index = 181, + label = "C3H3 + CH2 <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + CH2 <=> C4H4 + H""", +) + +entry( + index = 182, + label = "C3H3 + CH3 <=> C4H612", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.6e+57,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9770,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(9769.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H3 + CH3 <=> C4H612""", +) + +entry( + index = 183, + label = "C3H3 + C2H2 <=> C5H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.87e+55,'cm^3/(mol*s)'), n=-12.5, Ea=(42025,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C2H2 <=> C5H5""", +) + +entry( + index = 184, + label = "C3H3 + C3H3 => C6H5 + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C6H5 + H""", +) + +entry( + index = 185, + label = "C3H3 + C3H3 => C6H6", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C6H6""", +) + +entry( + index = 186, + label = "C3H3 + C4H4 <=> C6H5CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C4H4 <=> C6H5CH2""", +) + +entry( + index = 187, + label = "C3H3 + C4H6 <=> C6H5CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C4H6 <=> C6H5CH3 + H""", +) + +entry( + index = 188, + label = "aC3H4 + H <=> CH3CHCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+29,'cm^3/(mol*s)'), n=-6.09, Ea=(16300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + H <=> CH3CHCH""", +) + +entry( + index = 189, + label = "aC3H4 + O <=> C2H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + O <=> C2H4 + CO""", +) + +entry( + index = 190, + label = "pC3H4 <=> cC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+44,'s^-1'), n=-9.92, Ea=(69250,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 <=> cC3H4""", +) + +entry( + index = 191, + label = "pC3H4 <=> aC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.15e+60,'s^-1'), n=-13.93, Ea=(91117,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 <=> aC3H4""", +) + +entry( + index = 192, + label = "pC3H4 + H <=> aC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.27e+17,'cm^3/(mol*s)'), n=-0.91, Ea=(10079,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + H <=> aC3H4 + H""", +) + +entry( + index = 193, + label = "pC3H4 + H <=> aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31644,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + H <=> aC3H5""", +) + +entry( + index = 194, + label = "pC3H4 + O <=> HCCO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + O <=> HCCO + CH3""", +) + +entry( + index = 195, + label = "pC3H4 + O <=> C2H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + O <=> C2H4 + CO""", +) + +entry( + index = 196, + label = "cC3H4 <=> aC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.89e+41,'s^-1'), n=-9.17, Ea=(49594,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is cC3H4 <=> aC3H4""", +) + +entry( + index = 197, + label = "aC3H5 + H <=> C3H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is aC3H5 + H <=> C3H6""", +) + +entry( + index = 198, + label = "aC3H5 + O <=> C2H3CHO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + O <=> C2H3CHO + H""", +) + +entry( + index = 199, + label = "aC3H5 + OH <=> C2H3CHO + H + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30126,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + OH <=> C2H3CHO + H + H""", +) + +entry( + index = 200, + label = "aC3H5 + O2 <=> CH3CO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20128,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> CH3CO + CH2O""", +) + +entry( + index = 201, + label = "aC3H5 + O2 <=> C2H3CHO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22859,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> C2H3CHO + OH""", +) + +entry( + index = 202, + label = "aC3H5 + HO2 <=> OH + C2H3 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + HO2 <=> OH + C2H3 + CH2O""", +) + +entry( + index = 203, + label = "aC3H5 + CH3 <=> C4H81", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-262.3,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6250,'cal/mol'), T0=(1,'K')), alpha=0.104, T3=(1606,'K'), T1=(60000,'K'), T2=(6118.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is aC3H5 + CH3 <=> C4H81""", +) + +entry( + index = 204, + label = "aC3H5 + C2H2 <=> lC5H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.38e+30,'cm^3/(mol*s)'), n=-6.242, Ea=(12824,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + C2H2 <=> lC5H7""", +) + +entry( + index = 205, + label = "CH3CCH2 + O <=> CH3 + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + O <=> CH3 + CH2CO""", +) + +entry( + index = 206, + label = "CH3CCH2 + OH <=> CH3 + CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + OH <=> CH3 + CH2CO + H""", +) + +entry( + index = 207, + label = "CH3CCH2 + O2 <=> CH3CO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + O2 <=> CH3CO + CH2O""", +) + +entry( + index = 208, + label = "CH3CCH2 + HO2 <=> CH3 + CH2CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + HO2 <=> CH3 + CH2CO + OH""", +) + +entry( + index = 209, + label = "CH3CHCH + O <=> C2H4 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + O <=> C2H4 + HCO""", +) + +entry( + index = 210, + label = "CH3CHCH + OH <=> C2H4 + HCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + OH <=> C2H4 + HCO + H""", +) + +entry( + index = 211, + label = "CH3CHCH + O2 <=> CH3CHO + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + O2 <=> CH3CHO + HCO""", +) + +entry( + index = 212, + label = "CH3CHCH + HO2 <=> C2H4 + HCO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + HO2 <=> C2H4 + HCO + OH""", +) + +entry( + index = 213, + label = "C3H6 + H <=> nC3H7", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H6 + H <=> nC3H7""", +) + +entry( + index = 214, + label = "C3H6 + H <=> iC3H7", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H6 + H <=> iC3H7""", +) + +entry( + index = 215, + label = "C3H6 + H <=> C2H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + H <=> C2H4 + CH3""", +) + +entry( + index = 216, + label = "C3H6 + O <=> CH2CO + CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> CH2CO + CH3 + H""", +) + +entry( + index = 217, + label = "C3H6 + O <=> C2H3CHO + H + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H3CHO + H + H""", +) + +entry( + index = 218, + label = "C3H6 + O <=> C2H5 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H5 + HCO""", +) + +entry( + index = 219, + label = "C3H6 + C2H3 <=> C4H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.23e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + C2H3 <=> C4H6 + CH3""", +) + +entry( + index = 220, + label = "C3H6 + HO2 <=> CH3CHOCH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0, Ea=(14200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + HO2 <=> CH3CHOCH2 + OH""", +) + +entry( + index = 221, + label = "C2H3CHO + H <=> C2H4 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.08e+11,'cm^3/(mol*s)'), n=0.454, Ea=(5820,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + H <=> C2H4 + HCO""", +) + +entry( + index = 222, + label = "C2H3CHO + O <=> C2H3 + OH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + O <=> C2H3 + OH + CO""", +) + +entry( + index = 223, + label = "C2H3CHO + O <=> CH2O + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(220,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + O <=> CH2O + CH2CO""", +) + +entry( + index = 224, + label = "C2H3CHO + OH <=> C2H3 + H2O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + OH <=> C2H3 + H2O + CO""", +) + +entry( + index = 225, + label = "C2H3CHO + C2H3 <=> C4H6 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+21,'cm^3/(mol*s)'), n=-2.44, Ea=(14720,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + C2H3 <=> C4H6 + HCO""", +) + +entry( + index = 226, + label = "CH3CHOCH2 <=> CH3CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.84e+14,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3CH2CHO""", +) + +entry( + index = 227, + label = "CH3CHOCH2 <=> C2H5 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> C2H5 + HCO""", +) + +entry( + index = 228, + label = "CH3CHOCH2 <=> CH3 + CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3 + CH2CHO""", +) + +entry( + index = 229, + label = "CH3CHOCH2 <=> CH3COCH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.01e+14,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3COCH3""", +) + +entry( + index = 230, + label = "CH3CHOCH2 <=> CH3 + CH3CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.54e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3 + CH3CO""", +) + +entry( + index = 231, + label = "iC3H7 + H <=> C3H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC3H7 + H <=> C3H8""", +) + +entry( + index = 232, + label = "iC3H7 + H <=> CH3 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + H <=> CH3 + C2H5""", +) + +entry( + index = 233, + label = "iC3H7 + O <=> CH3CHO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + O <=> CH3CHO + CH3""", +) + +entry( + index = 234, + label = "iC3H7 + HO2 <=> CH3CHO + CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + HO2 <=> CH3CHO + CH3 + OH""", +) + +entry( + index = 235, + label = "nC3H7 + H <=> C3H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is nC3H7 + H <=> C3H8""", +) + +entry( + index = 236, + label = "nC3H7 + H <=> C2H5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + H <=> C2H5 + CH3""", +) + +entry( + index = 237, + label = "nC3H7 + O <=> C2H5 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + O <=> C2H5 + CH2O""", +) + +entry( + index = 238, + label = "nC3H7 + HO2 <=> C2H5 + OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + HO2 <=> C2H5 + OH + CH2O""", +) + +entry( + index = 239, + label = "C4H2 + OH <=> H2C4O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-410,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + OH <=> H2C4O + H""", +) + +entry( + index = 240, + label = "C4H2 + C2H <=> C6H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + C2H <=> C6H2 + H""", +) + +entry( + index = 241, + label = "C4H2 + C2H <=> C6H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+37,'cm^3/(mol*s)'), n=-7.68, Ea=(7100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + C2H <=> C6H3""", +) + +entry( + index = 242, + label = "H2C4O + H <=> C2H2 + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2C4O + H <=> C2H2 + HCCO""", +) + +entry( + index = 243, + label = "H2C4O + OH <=> CH2CO + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2C4O + OH <=> CH2CO + HCCO""", +) + +entry( + index = 244, + label = "nC4H3 + H <=> iC4H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(10800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + H <=> iC4H3 + H""", +) + +entry( + index = 245, + label = "nC4H3 + H <=> C2H2 + H2CC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-3.34, Ea=(10014,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + H <=> C2H2 + H2CC""", +) + +entry( + index = 246, + label = "nC4H3 + C2H2 <=> l-C6H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=-0.56, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> l-C6H4 + H""", +) + +entry( + index = 247, + label = "nC4H3 + C2H2 <=> C6H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+70,'cm^3/(mol*s)'), n=-17.77, Ea=(31300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> C6H5""", +) + +entry( + index = 248, + label = "nC4H3 + C2H2 <=> o-C6H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.9e+46,'cm^3/(mol*s)'), n=-10.01, Ea=(30100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> o-C6H4 + H""", +) + +entry( + index = 249, + label = "iC4H3 + H <=> C2H2 + H2CC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H3 + H <=> C2H2 + H2CC""", +) + +entry( + index = 250, + label = "iC4H3 + O2 <=> HCCO + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H3 + O2 <=> HCCO + CH2CO""", +) + +entry( + index = 251, + label = "C4H4 + O <=> C3H3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + O <=> C3H3 + HCO""", +) + +entry( + index = 252, + label = "C4H4 + C2H <=> l-C6H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + C2H <=> l-C6H4 + H""", +) + +entry( + index = 253, + label = "nC4H5 + H <=> iC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + H <=> iC4H5 + H""", +) + +entry( + index = 254, + label = "nC4H5 + HO2 <=> C2H3 + CH2CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + HO2 <=> C2H3 + CH2CO + OH""", +) + +entry( + index = 255, + label = "nC4H5 + O2 <=> CH2CHCHCHO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + O2 <=> CH2CHCHCHO + O""", +) + +entry( + index = 256, + label = "nC4H5 + O2 <=> HCO + C2H3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + O2 <=> HCO + C2H3CHO""", +) + +entry( + index = 257, + label = "nC4H5 + C2H2 <=> C6H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+16,'cm^3/(mol*s)'), n=-1.33, Ea=(5400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + C2H2 <=> C6H6 + H""", +) + +entry( + index = 258, + label = "nC4H5 + C2H3 <=> C6H6 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.84e-13,'cm^3/(mol*s)'), n=7.07, Ea=(-3611,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + C2H3 <=> C6H6 + H2""", +) + +entry( + index = 259, + label = "iC4H5 + H <=> C3H3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + H <=> C3H3 + CH3""", +) + +entry( + index = 260, + label = "iC4H5 + HO2 <=> C2H3 + CH2CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + HO2 <=> C2H3 + CH2CO + OH""", +) + +entry( + index = 261, + label = "iC4H5 + O2 <=> CH2CO + CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + O2 <=> CH2CO + CH2CHO""", +) + +entry( + index = 262, + label = "iC4H5 + H <=> C4H5-2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + H <=> C4H5-2 + H""", +) + +entry( + index = 263, + label = "C4H5-2 + HO2 <=> OH + C2H2 + CH3CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 + HO2 <=> OH + C2H2 + CH3CO""", +) + +entry( + index = 264, + label = "C4H5-2 + O2 <=> CH3CO + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 + O2 <=> CH3CO + CH2CO""", +) + +entry( + index = 265, + label = "C4H5-2 + C2H2 <=> C6H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 + C2H2 <=> C6H6 + H""", +) + +entry( + index = 266, + label = "C4H5-2 + C2H4 <=> C5H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 + C2H4 <=> C5H6 + CH3""", +) + +entry( + index = 267, + label = "C4H6 <=> C4H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 <=> C4H4 + H2""", +) + +entry( + index = 268, + label = "C4H6 + H <=> C2H4 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.46e+30,'cm^3/(mol*s)'), n=-4.34, Ea=(21647,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + H <=> C2H4 + C2H3""", +) + +entry( + index = 269, + label = "C4H6 + H <=> pC3H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + H <=> pC3H4 + CH3""", +) + +entry( + index = 270, + label = "C4H6 + H <=> aC3H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + H <=> aC3H4 + CH3""", +) + +entry( + index = 271, + label = "C4H6 + O <=> CH3CHCHCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + O <=> CH3CHCHCO + H""", +) + +entry( + index = 272, + label = "C4H6 + O <=> CH2CHCHCHO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + O <=> CH2CHCHCHO + H""", +) + +entry( + index = 273, + label = "C4H6 + HO2 <=> C4H6O25 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C4H6O25 + OH""", +) + +entry( + index = 274, + label = "C4H6 + HO2 <=> C2H3CHOCH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C2H3CHOCH2 + OH""", +) + +entry( + index = 275, + label = "C4H6 + C2H3 <=> C6H6 + H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(3240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> C6H6 + H2 + H""", +) + +entry( + index = 276, + label = "C4H612 + H <=> C4H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + H <=> C4H6 + H""", +) + +entry( + index = 277, + label = "C4H612 + H <=> aC3H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + H <=> aC3H4 + CH3""", +) + +entry( + index = 278, + label = "C4H612 + H <=> pC3H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + H <=> pC3H4 + CH3""", +) + +entry( + index = 279, + label = "C4H612 + O <=> CH2CO + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + O <=> CH2CO + C2H4""", +) + +entry( + index = 280, + label = "C4H612 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 <=> C4H6""", +) + +entry( + index = 281, + label = "C4H6-2 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H6""", +) + +entry( + index = 282, + label = "C4H6-2 <=> C4H612", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H612""", +) + +entry( + index = 283, + label = "C4H6-2 + H <=> C4H612 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 + H <=> C4H612 + H""", +) + +entry( + index = 284, + label = "C4H6-2 + H <=> CH3 + pC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.5, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 + H <=> CH3 + pC3H4""", +) + +entry( + index = 285, + label = "C2H3CHOCH2 <=> C4H6O23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(50600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHOCH2 <=> C4H6O23""", +) + +entry( + index = 286, + label = "C4H6O23 <=> CH3CHCHCHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.95e+13,'s^-1'), n=0, Ea=(49400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6O23 <=> CH3CHCHCHO""", +) + +entry( + index = 287, + label = "C4H6O23 <=> C2H4 + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.75e+15,'s^-1'), n=0, Ea=(69300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H4 + CH2CO""", +) + +entry( + index = 288, + label = "C4H6O23 <=> C2H2 + CH2OCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H2 + CH2OCH2""", +) + +entry( + index = 289, + label = "C4H6O25 <=> C4H4O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+12,'s^-1'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6O25 <=> C4H4O + H2""", +) + +entry( + index = 290, + label = "C4H4O <=> CO + pC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.78e+15,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4O <=> CO + pC3H4""", +) + +entry( + index = 291, + label = "C4H4O <=> C2H2 + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4O <=> C2H2 + CH2CO""", +) + +entry( + index = 292, + label = "CH3CHCHCHO + H <=> CH3 + C2H3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH3 + C2H3CHO""", +) + +entry( + index = 293, + label = "CH3CHCHCHO + H <=> C3H6 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> C3H6 + HCO""", +) + +entry( + index = 294, + label = "C4H7 + H <=> C4H81", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C4H7 + H <=> C4H81""", +) + +entry( + index = 295, + label = "C4H7 + H <=> CH3 + aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+21,'cm^3/(mol*s)'), n=-2, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 + H <=> CH3 + aC3H5""", +) + +entry( + index = 296, + label = "C4H7 + HO2 <=> CH2O + OH + aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 + HO2 <=> CH2O + OH + aC3H5""", +) + +entry( + index = 297, + label = "iC4H7 + H <=> iC4H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC4H7 + H <=> iC4H8""", +) + +entry( + index = 298, + label = "iC4H7 + H <=> CH3CCH2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+45,'cm^3/(mol*s)'), n=-8.19, Ea=(37890,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H7 + H <=> CH3CCH2 + CH3""", +) + +entry( + index = 299, + label = "iC4H7 + O <=> CH2O + CH3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H7 + O <=> CH2O + CH3CCH2""", +) + +entry( + index = 300, + label = "iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH""", +) + +entry( + index = 301, + label = "C4H81 + H <=> pC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C4H81 + H <=> pC4H9""", +) + +entry( + index = 302, + label = "C4H81 + H <=> sC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C4H81 + H <=> sC4H9""", +) + +entry( + index = 303, + label = "C4H81 + H <=> C2H4 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + H <=> C2H4 + C2H5""", +) + +entry( + index = 304, + label = "C4H81 + H <=> C3H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + H <=> C3H6 + CH3""", +) + +entry( + index = 305, + label = "C4H81 + O <=> nC3H7 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-402,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + O <=> nC3H7 + HCO""", +) + +entry( + index = 306, + label = "C4H81 + O <=> C4H7 + OH", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4470,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is C4H81 + O <=> C4H7 + OH""", +) + +entry( + index = 307, + label = "C4H82 + H <=> sC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C4H82 + H <=> sC4H9""", +) + +entry( + index = 308, + label = "C4H82 + H <=> C4H7 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + H <=> C4H7 + H2""", +) + +entry( + index = 309, + label = "C4H82 + O <=> C2H4 + CH3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + O <=> C2H4 + CH3CHO""", +) + +entry( + index = 310, + label = "C4H82 + OH <=> C4H7 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + OH <=> C4H7 + H2O""", +) + +entry( + index = 311, + label = "C4H82 + O2 <=> C4H7 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(53300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + O2 <=> C4H7 + HO2""", +) + +entry( + index = 312, + label = "C4H82 + HO2 <=> C4H7 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + HO2 <=> C4H7 + H2O2""", +) + +entry( + index = 313, + label = "C4H82 + CH3 <=> C4H7 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + CH3 <=> C4H7 + CH4""", +) + +entry( + index = 314, + label = "iC4H8 + H <=> iC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC4H8 + H <=> iC4H9""", +) + +entry( + index = 315, + label = "iC4H8 + H <=> C3H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + H <=> C3H6 + CH3""", +) + +entry( + index = 316, + label = "iC4H8 + O <=> CH3 + CH3 + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + O <=> CH3 + CH3 + CH2CO""", +) + +entry( + index = 317, + label = "iC4H8 + O <=> iC3H7 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + O <=> iC3H7 + HCO""", +) + +entry( + index = 318, + label = "pC4H9 + H <=> C4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is pC4H9 + H <=> C4H10""", +) + +entry( + index = 319, + label = "pC4H9 + H <=> C2H5 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + H <=> C2H5 + C2H5""", +) + +entry( + index = 320, + label = "pC4H9 + O <=> nC3H7 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + O <=> nC3H7 + CH2O""", +) + +entry( + index = 321, + label = "pC4H9 + HO2 <=> nC3H7 + OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + HO2 <=> nC3H7 + OH + CH2O""", +) + +entry( + index = 322, + label = "C3H6 + CH3 <=> sC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.7e+11,'cm^3/(mol*s)'), n=0, Ea=(7403.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.31e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(1831,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> sC4H9""", +) + +entry( + index = 323, + label = "sC4H9 + H <=> C4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H10""", +) + +entry( + index = 324, + label = "sC4H9 + H <=> C2H5 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + H <=> C2H5 + C2H5""", +) + +entry( + index = 325, + label = "sC4H9 + O <=> CH3CHO + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + O <=> CH3CHO + C2H5""", +) + +entry( + index = 326, + label = "sC4H9 + HO2 <=> CH3CHO + C2H5 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + HO2 <=> CH3CHO + C2H5 + OH""", +) + +entry( + index = 327, + label = "C3H6 + CH3 <=> iC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8003.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(2431.1,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> iC4H9""", +) + +entry( + index = 328, + label = "iC4H9 + H <=> iC4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.27e+56,'cm^6/(mol^2*s)'), n=-11.74, Ea=(6430.8,'cal/mol'), T0=(1,'K')), alpha=0.506, T3=(1266.6,'K'), T1=(1266.6,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC4H10""", +) + +entry( + index = 329, + label = "iC4H9 + H <=> iC3H7 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+35,'cm^3/(mol*s)'), n=-5.83, Ea=(22470,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC3H7 + CH3""", +) + +entry( + index = 330, + label = "iC4H9 + O <=> iC3H7 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + O <=> iC3H7 + CH2O""", +) + +entry( + index = 331, + label = "iC4H9 + HO2 <=> iC3H7 + CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + HO2 <=> iC3H7 + CH2O + OH""", +) + +entry( + index = 332, + label = "tC4H9 <=> iC4H8 + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+13,'s^-1'), n=0, Ea=(38150.4,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.9e+41,'cm^3/(mol*s)'), n=-7.36, Ea=(36631.7,'cal/mol'), T0=(1,'K')), alpha=0.293, T3=(649,'K'), T1=(60000,'K'), T2=(3425.9,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is tC4H9 <=> iC4H8 + H""", +) + +entry( + index = 333, + label = "tC4H9 + H <=> iC4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.47e+61,'cm^6/(mol^2*s)'), n=-12.94, Ea=(8000,'cal/mol'), T0=(1,'K')), T3=(1456.4,'K'), T1=(1000,'K'), T2=(10000.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC4H10""", +) + +entry( + index = 334, + label = "tC4H9 + H <=> iC3H7 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+36,'cm^3/(mol*s)'), n=-6.12, Ea=(25640,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC3H7 + CH3""", +) + +entry( + index = 335, + label = "tC4H9 + O <=> CH3COCH3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + O <=> CH3COCH3 + CH3""", +) + +entry( + index = 336, + label = "tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH""", +) + +entry( + index = 337, + label = "CH3COCH3 + H <=> H2 + CH2CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3COCH3 + H <=> H2 + CH2CO + CH3""", +) + +entry( + index = 338, + label = "CH3COCH3 + O <=> OH + CH2CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3COCH3 + O <=> OH + CH2CO + CH3""", +) + +entry( + index = 339, + label = "CH3COCH3 + OH <=> H2O + CH2CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3COCH3 + OH <=> H2O + CH2CO + CH3""", +) + +entry( + index = 340, + label = "nC3H7 + CH3 <=> C4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.68e+61,'cm^6/(mol^2*s)'), n=-13.24, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is nC3H7 + CH3 <=> C4H10""", +) + +entry( + index = 341, + label = "C2H5 + C2H5 <=> C4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.88e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.61e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5 + C2H5 <=> C4H10""", +) + +entry( + index = 342, + label = "iC3H7 + CH3 <=> iC4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.4e+15,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.16e+61,'cm^6/(mol^2*s)'), n=-13.33, Ea=(3903.4,'cal/mol'), T0=(1,'K')), alpha=0.93106, T3=(1265.3,'K'), T1=(5469.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC3H7 + CH3 <=> iC4H10""", +) + +entry( + index = 343, + label = "C6H3 + H <=> C4H2 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H3 + H <=> C4H2 + C2H2""", +) + +entry( + index = 344, + label = "l-C6H4 + H <=> C6H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+78,'cm^3/(mol*s)'), n=-19.72, Ea=(31400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is l-C6H4 + H <=> C6H5""", +) + +entry( + index = 345, + label = "l-C6H4 + H <=> o-C6H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+54,'cm^3/(mol*s)'), n=-11.7, Ea=(34500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is l-C6H4 + H <=> o-C6H4 + H""", +) + +entry( + index = 346, + label = "C4H2 + C2H2 <=> o-C6H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+78,'cm^3/(mol*s)'), n=-19.31, Ea=(67920,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + C2H2 <=> o-C6H4""", +) + +entry( + index = 347, + label = "o-C6H4 + OH <=> CO + C5H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is o-C6H4 + OH <=> CO + C5H5""", +) + +entry( + index = 348, + label = "C6H5CH3 + H <=> C6H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + H <=> C6H6 + CH3""", +) + +entry( + index = 349, + label = "C6H5CH3 + O <=> OC6H4CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3795,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + O <=> OC6H4CH3 + H""", +) + +entry( + index = 350, + label = "C6H5CH2 + H <=> C6H5CH3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.1e+103,'cm^6/(mol^2*s)'), n=-24.63, Ea=(14590,'cal/mol'), T0=(1,'K')), alpha=0.431, T3=(383,'K'), T1=(152,'K'), T2=(4730,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C6H5CH2 + H <=> C6H5CH3""", +) + +entry( + index = 351, + label = "C6H5CH2 + H <=> C6H5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+66,'cm^3/(mol*s)'), n=-13.94, Ea=(64580,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + H <=> C6H5 + CH3""", +) + +entry( + index = 352, + label = "C6H5CH2 + O <=> C6H5CHO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + O <=> C6H5CHO + H""", +) + +entry( + index = 353, + label = "C6H5CH2 + HO2 <=> C6H5CHO + H + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + HO2 <=> C6H5CHO + H + OH""", +) + +entry( + index = 354, + label = "C6H5CH2OH + OH <=> C6H5CHO + H2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2OH + OH <=> C6H5CHO + H2O + H""", +) + +entry( + index = 355, + label = "C6H5CH2OH + H <=> C6H5CHO + H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(8235,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2OH + H <=> C6H5CHO + H2 + H""", +) + +entry( + index = 356, + label = "C6H5CH2OH + H <=> C6H6 + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2OH + H <=> C6H6 + CH2OH""", +) + +entry( + index = 357, + label = "C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H""", +) + +entry( + index = 358, + label = "C6H5CHO + H <=> C6H6 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + H <=> C6H6 + HCO""", +) + +entry( + index = 359, + label = "OC6H4CH3 + H <=> HOC6H4CH3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+93,'cm^6/(mol^2*s)'), n=-21.84, Ea=(13880,'cal/mol'), T0=(1,'K')), alpha=0.043, T3=(304.2,'K'), T1=(60000,'K'), T2=(5896.4,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is OC6H4CH3 + H <=> HOC6H4CH3""", +) + +entry( + index = 360, + label = "OC6H4CH3 + H <=> C6H5O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OC6H4CH3 + H <=> C6H5O + CH3""", +) + +entry( + index = 361, + label = "OC6H4CH3 + O <=> C6H4O2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OC6H4CH3 + O <=> C6H4O2 + CH3""", +) + +entry( + index = 362, + label = "HOC6H4CH3 + H <=> C6H5CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.21e+13,'cm^3/(mol*s)'), n=0, Ea=(7910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> C6H5CH3 + OH""", +) + +entry( + index = 363, + label = "HOC6H4CH3 + H <=> C6H5OH + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> C6H5OH + CH3""", +) + +entry( + index = 364, + label = "C6H5 + H <=> C6H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.6e+75,'cm^6/(mol^2*s)'), n=-16.3, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(0.1,'K'), T1=(584.9,'K'), T2=(6113,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C6H5 + H <=> C6H6""", +) + +entry( + index = 365, + label = "C6H6 + OH <=> C6H5OH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H6 + OH <=> C6H5OH + H""", +) + +entry( + index = 366, + label = "C6H6 + O <=> C6H5O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H6 + O <=> C6H5O + H""", +) + +entry( + index = 367, + label = "C6H6 + O <=> C5H5 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H6 + O <=> C5H5 + HCO""", +) + +entry( + index = 368, + label = "C6H5 <=> o-C6H4 + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+12,'s^-1'), n=0.616, Ea=(77313,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+84,'cm^3/(mol*s)'), n=-18.866, Ea=(90064,'cal/mol'), T0=(1,'K')), alpha=0.902, T3=(696,'K'), T1=(358,'K'), T2=(3856,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C6H5 <=> o-C6H4 + H""", +) + +entry( + index = 369, + label = "C6H5 + O2 <=> C6H5O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6120,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + O2 <=> C6H5O + O""", +) + +entry( + index = 370, + label = "C6H5 + O2 <=> C6H4O2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8980,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + O2 <=> C6H4O2 + H""", +) + +entry( + index = 371, + label = "C6H5 + O <=> C5H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + O <=> C5H5 + CO""", +) + +entry( + index = 372, + label = "C6H5 + OH <=> C6H5O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + OH <=> C6H5O + H""", +) + +entry( + index = 373, + label = "C6H5 + HO2 <=> C6H5O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + HO2 <=> C6H5O + OH""", +) + +entry( + index = 374, + label = "C6H4O2 <=> C5H4O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.4e+11,'s^-1'), n=0, Ea=(59000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H4O2 <=> C5H4O + CO""", +) + +entry( + index = 375, + label = "C6H4O2 + H <=> CO + C5H5O(1,3)", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H4O2 + H <=> CO + C5H5O(1,3)""", +) + +entry( + index = 376, + label = "C6H5O + H <=> C5H5 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5O + H <=> C5H5 + HCO""", +) + +entry( + index = 377, + label = "C6H5O + H <=> C5H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5O + H <=> C5H6 + CO""", +) + +entry( + index = 378, + label = "C6H5O <=> CO + C5H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.76e+54,'s^-1'), n=-12.06, Ea=(72800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5O <=> CO + C5H5""", +) + +entry( + index = 379, + label = "C6H5O + O <=> C6H4O2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+10,'cm^3/(mol*s)'), n=0.47, Ea=(795,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5O + O <=> C6H4O2 + H""", +) + +entry( + index = 380, + label = "C6H5OH <=> C5H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(60808,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5OH <=> C5H6 + CO""", +) + +entry( + index = 381, + label = "C5H6 + H <=> C2H2 + aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.74e+36,'cm^3/(mol*s)'), n=-6.18, Ea=(32890,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + H <=> C2H2 + aC3H5""", +) + +entry( + index = 382, + label = "C5H6 + H <=> lC5H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.27e+126,'cm^3/(mol*s)'), n=-32.3, Ea=(82348,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + H <=> lC5H7""", +) + +entry( + index = 383, + label = "C5H6 + O <=> C5H5O(1,3) + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(8.91e+12,'cm^3/(mol*s)'), n=-0.15, Ea=(590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=-0.06, Ea=(200,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is C5H6 + O <=> C5H5O(1,3) + H""", +) + +entry( + index = 384, + label = "C5H6 + O <=> nC4H5 + CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.7e+51,'cm^3/(mol*s)'), n=-11.09, Ea=(33240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + O <=> nC4H5 + CO + H""", +) + +entry( + index = 385, + label = "C5H5 + H <=> C5H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+80,'cm^6/(mol^2*s)'), n=-18.28, Ea=(12994,'cal/mol'), T0=(1,'K')), alpha=0.068, T3=(400.7,'K'), T1=(4135.8,'K'), T2=(5501.9,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C5H5 + H <=> C5H6""", +) + +entry( + index = 386, + label = "C5H5 + O2 <=> C5H5O(2,4) + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.78e+15,'cm^3/(mol*s)'), n=-0.73, Ea=(48740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O2 <=> C5H5O(2,4) + O""", +) + +entry( + index = 387, + label = "C5H5 + O <=> C5H4O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.81e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(20,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O <=> C5H4O + H""", +) + +entry( + index = 388, + label = "C5H5 + O <=> nC4H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=-0.17, Ea=(440,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O <=> nC4H5 + CO""", +) + +entry( + index = 389, + label = "C5H5 + OH <=> C5H4OH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.51e+57,'cm^3/(mol*s)'), n=-12.18, Ea=(48350,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H4OH + H""", +) + +entry( + index = 390, + label = "C5H5 + OH <=> C5H5O(2,4) + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.36e+51,'cm^3/(mol*s)'), n=-10.46, Ea=(57100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H5O(2,4) + H""", +) + +entry( + index = 391, + label = "C5H5 + HO2 <=> C5H5O(2,4) + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.27e+29,'cm^3/(mol*s)'), n=-4.69, Ea=(11650,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + HO2 <=> C5H5O(2,4) + OH""", +) + +entry( + index = 392, + label = "C5H5 + OH <=> C5H5OH", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.49e+14,'cm^3/(mol*s)'), n=-0.85, Ea=(-2730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+43,'cm^3/(mol*s)'), n=-8.76, Ea=(18730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+59,'cm^3/(mol*s)'), n=-13.08, Ea=(33450,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H5OH""", +) + +entry( + index = 393, + label = "C5H5 + O2 <=> C5H4O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0.08, Ea=(18000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O2 <=> C5H4O + OH""", +) + +entry( + index = 394, + label = "C5H5O(1,3) <=> c-C4H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(36000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5O(1,3) <=> c-C4H5 + CO""", +) + +entry( + index = 395, + label = "C5H4O <=> C2H2 + C2H2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+41,'s^-1'), n=-7.87, Ea=(98700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H4O <=> C2H2 + C2H2 + CO""", +) + +entry( + index = 396, + label = "C5H4O + H <=> CO + c-C4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H4O + H <=> CO + c-C4H5""", +) + +entry( + index = 397, + label = "C5H4O + O <=> CO + HCO + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-858,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H4O + O <=> CO + HCO + C3H3""", +) + +entry( + index = 398, + label = "c-C4H5 + H <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 + H <=> C4H6""", +) + +entry( + index = 399, + label = "c-C4H5 + H <=> C2H4 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 + H <=> C2H4 + C2H2""", +) + +entry( + index = 400, + label = "c-C4H5 + O <=> CH2CHO + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 + O <=> CH2CHO + C2H2""", +) + +entry( + index = 401, + label = "c-C4H5 + O2 <=> CH2CHO + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 + O2 <=> CH2CHO + CH2CO""", +) + +entry( + index = 402, + label = "c-C4H5 <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'s^-1'), n=0, Ea=(52000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 <=> C4H4 + H""", +) + +entry( + index = 403, + label = "c-C4H5 <=> C2H3 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 <=> C2H3 + C2H2""", +) + +entry( + index = 404, + label = "aC3H5 + C2H3 <=> lC5H7 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + C2H3 <=> lC5H7 + H""", +) + +entry( + index = 405, + label = "lC5H7 + O <=> C2H3CHO + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is lC5H7 + O <=> C2H3CHO + C2H3""", +) + +entry( + index = 406, + label = "lC5H7 + OH <=> C2H3CHO + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is lC5H7 + OH <=> C2H3CHO + C2H4""", +) + +entry( + index = 407, + label = "C2H5OH <=> CH3 + CH2OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(82000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+16,'cm^3/(mol*s)'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5OH <=> CH3 + CH2OH""", +) + +entry( + index = 408, + label = "C2H5OH <=> C2H4 + H2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5OH <=> C2H4 + H2O""", +) + +entry( + index = 409, + label = "CH3CH2O <=> CH3CHO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.6e+34,'cm^3/(mol*s)'), n=-5.89, Ea=(25274,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH3CH2O <=> CH3CHO + H""", +) + +entry( + index = 410, + label = "CH3CH2O <=> CH3 + CH2O", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.35e+37,'cm^3/(mol*s)'), n=-6.96, Ea=(23800,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH3CH2O <=> CH3 + CH2O""", +) + +entry( + index = 411, + label = "CH3CH2O + CO <=> C2H5 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(468,'cm^3/(mol*s)'), n=3.16, Ea=(5380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CH2O + CO <=> C2H5 + CO2""", +) + +entry( + index = 412, + label = "CH3CH2O + H <=> CH3 + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CH2O + H <=> CH3 + CH2OH""", +) + +entry( + index = 413, + label = "CH3CH2O + H <=> C2H4 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CH2O + H <=> C2H4 + H2O""", +) + +entry( + index = 414, + label = "CH3CHOH + O2 <=> CH3CHO + HO2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(5017,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.43e+14,'cm^3/(mol*s)'), n=-1.2, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH3CHOH + O2 <=> CH3CHO + HO2""", +) + +entry( + index = 415, + label = "CH3CHOH + H <=> C2H4 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOH + H <=> C2H4 + H2O""", +) + +entry( + index = 416, + label = "CH3CHOH + H <=> CH3 + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOH + H <=> CH3 + CH2OH""", +) + +entry( + index = 417, + label = "CH3CHOH + HO2 <=> CH3CHO + OH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOH + HO2 <=> CH3CHO + OH + OH""", +) + +entry( + index = 418, + label = "CH3CHOH <=> CH3CHO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH3CHOH <=> CH3CHO + H""", +) + +entry( + index = 419, + label = "HOC2H4O2 <=> CH2O + CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+11,'s^-1'), n=0, Ea=(24500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HOC2H4O2 <=> CH2O + CH2O + OH""", +) + +entry( + index = 420, + label = "C2H5 + HO2 <=> CH3CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> CH3CH2O + OH""", +) + +entry( + index = 421, + label = "CF3-CHF <=> CHF:CF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3-CHF <=> CHF:CF2 + F""", +) + +entry( + index = 422, + label = "CH2F + H <=> CH2* + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + H <=> CH2* + HF""", +) + +entry( + index = 423, + label = "CH2F + H <=> CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + H <=> CHF + H2""", +) + +entry( + index = 424, + label = "CHF3 + H <=> CH2F2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + H <=> CH2F2 + F""", +) + +entry( + index = 425, + label = "CH + HF <=> CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + HF <=> CF + H2""", +) + +entry( + index = 426, + label = "CO + F <=> CF:O", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 18.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CO + F <=> CF:O""", +) + +entry( + index = 427, + label = "CF:O + H <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + H <=> CO + HF""", +) + +entry( + index = 428, + label = "CH2F + O <=> CHF:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + O <=> CHF:O + H""", +) + +entry( + index = 429, + label = "CHF2 + O <=> CF2:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + O <=> CF2:O + H""", +) + +entry( + index = 430, + label = "CF3 + O <=> CF2:O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + O <=> CF2:O + F""", +) + +entry( + index = 431, + label = "CH2F + OH <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + OH <=> CH2O + HF""", +) + +entry( + index = 432, + label = "CHF2 + OH <=> CHF:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + OH <=> CHF:O + HF""", +) + +entry( + index = 433, + label = "CF3 + OH <=> CF2:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + OH <=> CF2:O + HF""", +) + +entry( + index = 434, + label = "CH2F + CF2 <=> CHF:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CHF:CF2 + H""", +) + +entry( + index = 435, + label = "CF:O + CHF2 <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CHF2 <=> CF2CO + HF""", +) + +entry( + index = 436, + label = "CF2CO + H <=> CHF2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2CO + H <=> CHF2 + CO""", +) + +entry( + index = 437, + label = "HF <=> H + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.12e+13,'cm^3/(mol*s)'), n=0, Ea=(99320,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is HF <=> H + F""", +) + +entry( + index = 438, + label = "CH3F <=> CH2* + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3F <=> CH2* + HF""", +) + +entry( + index = 439, + label = "CHF + HF <=> CH2F2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF + HF <=> CH2F2""", +) + +entry( + index = 440, + label = "CHF3 <=> CF2 + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.41e+30,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF3 <=> CF2 + HF""", +) + +entry( + index = 441, + label = "CF4 <=> CF3 + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF4 <=> CF3 + F""", +) + +entry( + index = 442, + label = "CH2* + HF <=> CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + HF <=> CHF + H2""", +) + +entry( + index = 443, + label = "CH3 + F <=> CH2* + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + F <=> CH2* + HF""", +) + +entry( + index = 444, + label = "CH3 + F <=> CH2F + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + F <=> CH2F + H""", +) + +entry( + index = 445, + label = "CHF + HF <=> CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.77e+06,'cm^3/(mol*s)'), n=1.35, Ea=(17900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + HF <=> CF2 + H2""", +) + +entry( + index = 446, + label = "CHF2 + H <=> CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H <=> CHF + HF""", +) + +entry( + index = 447, + label = "CHF2 + H <=> CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H <=> CF2 + H2""", +) + +entry( + index = 448, + label = "CH2F + F <=> CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + F <=> CHF + HF""", +) + +entry( + index = 449, + label = "CF3 + H <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + H <=> CF2 + HF""", +) + +entry( + index = 450, + label = "CHF2 + F <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + F <=> CF2 + HF""", +) + +entry( + index = 451, + label = "CF4 + H <=> CHF3 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + H <=> CHF3 + F""", +) + +entry( + index = 452, + label = "HCO + CH2F <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CH2F <=> CH2CO + HF""", +) + +entry( + index = 453, + label = "HCO + CHF2 <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CHFCO + HF""", +) + +entry( + index = 454, + label = "HCO + CF3 <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CF3 <=> CF2CO + HF""", +) + +entry( + index = 455, + label = "CH2F + O2 => CHF:O + O + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(28500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + O2 => CHF:O + O + H""", +) + +entry( + index = 456, + label = "CHF2 + O2 => CF2:O + O + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(16500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + O2 => CF2:O + O + H""", +) + +entry( + index = 457, + label = "CF3 + O2 <=> CF3O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + O2 <=> CF3O + O""", +) + +entry( + index = 458, + label = "CH2F + HO2 => CHF:O + OH + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + HO2 => CHF:O + OH + H""", +) + +entry( + index = 459, + label = "CHF2 + HO2 => CF2:O + OH + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + HO2 => CF2:O + OH + H""", +) + +entry( + index = 460, + label = "CF3 + HO2 <=> CF3O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CF3O + OH""", +) + +entry( + index = 461, + label = "CF3O <=> CF2:O + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CF3O <=> CF2:O + F""", +) + +entry( + index = 462, + label = "CF3O + H2 => CF2:O + HF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + H2 => CF2:O + HF + H""", +) + +entry( + index = 463, + label = "CF3O + H2O => CF2:O + HF + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + H2O => CF2:O + HF + OH""", +) + +entry( + index = 464, + label = "CF3O + CH4 => CF2:O + HF + CH3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + CH4 => CF2:O + HF + CH3""", +) + +entry( + index = 465, + label = "CF3O + C2H6 => CF2:O + HF + C2H5", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + C2H6 => CF2:O + HF + C2H5""", +) + +entry( + index = 466, + label = "CF3O + C2H4 => CF2:O + HF + C2H3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + C2H4 => CF2:O + HF + C2H3""", +) + +entry( + index = 467, + label = "CF3O + C2H2 => CF2:O + CH2:CF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + C2H2 => CF2:O + CH2:CF""", +) + +entry( + index = 468, + label = "CF3O + CH2O => CF2:O + HF + HCO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + CH2O => CF2:O + HF + HCO""", +) + +entry( + index = 469, + label = "CF3O + HCO => CF2:O + HF + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + HCO => CF2:O + HF + CO""", +) + +entry( + index = 470, + label = "CHF + O2 <=> CHF:O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(16500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + O2 <=> CHF:O + O""", +) + +entry( + index = 471, + label = "CF2 + O2 <=> CF2:O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + O2 <=> CF2:O + O""", +) + +entry( + index = 472, + label = "CHF + O <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + O <=> CO + HF""", +) + +entry( + index = 473, + label = "CF2 + O <=> CF:O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + O <=> CF:O + F""", +) + +entry( + index = 474, + label = "CHF + OH <=> CHF:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + OH <=> CHF:O + H""", +) + +entry( + index = 475, + label = "CF2 + OH <=> CF2:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + OH <=> CF2:O + H""", +) + +entry( + index = 476, + label = "CHF + OH <=> HCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + OH <=> HCO + HF""", +) + +entry( + index = 477, + label = "CF2 + OH <=> CF:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + OH <=> CF:O + HF""", +) + +entry( + index = 478, + label = "CHF + HO2 <=> CHF:O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + HO2 <=> CHF:O + OH""", +) + +entry( + index = 479, + label = "CF2 + HO2 <=> CF2:O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CF2:O + OH""", +) + +entry( + index = 480, + label = "CHF + HO2 <=> CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + HO2 <=> CH2F + O2""", +) + +entry( + index = 481, + label = "CF2 + HO2 <=> CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CHF2 + O2""", +) + +entry( + index = 482, + label = "CHF + H2O <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + H2O <=> CH2O + HF""", +) + +entry( + index = 483, + label = "CF2 + H2O <=> CHF:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + H2O <=> CHF:O + HF""", +) + +entry( + index = 484, + label = "CF2 <=> CF + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF2 <=> CF + F""", +) + +entry( + index = 485, + label = "CH2O + CHF <=> HCO + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CHF <=> HCO + CH2F""", +) + +entry( + index = 486, + label = "CH2O + CHF <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CHF <=> CH2CO + HF""", +) + +entry( + index = 487, + label = "CH2O + CF2 <=> HCO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CF2 <=> HCO + CHF2""", +) + +entry( + index = 488, + label = "CH2O + CF2 <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CF2 <=> CHFCO + HF""", +) + +entry( + index = 489, + label = "HCO + CHF <=> CO + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CHF <=> CO + CH2F""", +) + +entry( + index = 490, + label = "HCO + CF2 <=> CO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CF2 <=> CO + CHF2""", +) + +entry( + index = 491, + label = "CF + O2 <=> CF:O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + O2 <=> CF:O + O""", +) + +entry( + index = 492, + label = "CF + H2O <=> CHF:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + H2O <=> CHF:O + H""", +) + +entry( + index = 493, + label = "CF + H <=> C + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + H <=> C + HF""", +) + +entry( + index = 494, + label = "CF + O <=> CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + O <=> CO + F""", +) + +entry( + index = 495, + label = "CF + OH <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + OH <=> CO + HF""", +) + +entry( + index = 496, + label = "CF + HO2 => CF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + HO2 => CF:O + OH""", +) + +entry( + index = 497, + label = "CF + CH3 => CH2:CF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + CH3 => CH2:CF + H""", +) + +entry( + index = 498, + label = "CF + C2H3 => C2HF + CH2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + C2H3 => C2HF + CH2""", +) + +entry( + index = 499, + label = "CF + CH2 => C2HF + H", + degeneracy = 1.0, + duplicate = True, + reversible = False, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF + CH2 => C2HF + H""", +) + +entry( + index = 500, + label = "CF + CH4 => CH2:CHF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + CH4 => CH2:CHF + H""", +) + +entry( + index = 501, + label = "CF + C2H4 => C2H2 + CH2F", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + C2H4 => C2H2 + CH2F""", +) + +entry( + index = 502, + label = "CHF:O <=> CO + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CHF:O <=> CO + HF""", +) + +entry( + index = 503, + label = "CF2:O + H <=> CF:O + HF", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF2:O + H <=> CF:O + HF""", +) + +entry( + index = 504, + label = "CF2:O + H2O => CO2 + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:O + H2O => CO2 + HF + HF""", +) + +entry( + index = 505, + label = "CF2:O + OH => CO2 + F + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:O + OH => CO2 + F + HF""", +) + +entry( + index = 506, + label = "CF:O + O <=> CO2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + O <=> CO2 + F""", +) + +entry( + index = 507, + label = "CF:O + OH <=> CO2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + OH <=> CO2 + HF""", +) + +entry( + index = 508, + label = "CF:O + HO2 => CO2 + F + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + HO2 => CO2 + F + OH""", +) + +entry( + index = 509, + label = "CF:O + CH3 <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CH3 <=> CH2CO + HF""", +) + +entry( + index = 510, + label = "CF:O + CH2F <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CH2F <=> CHFCO + HF""", +) + +entry( + index = 511, + label = "CF:O + CF:O <=> CO + CF2:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CF:O <=> CO + CF2:O""", +) + +entry( + index = 512, + label = "CH3-CHF + H <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + H <=> C2H4 + HF""", +) + +entry( + index = 513, + label = "CH3-CF2 + H <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH2:CHF + HF""", +) + +entry( + index = 514, + label = "CHF2-CHF + H <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2:CF2 + HF""", +) + +entry( + index = 515, + label = "CH2F-CF2 + H <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 516, + label = "CH2F-CH2 + H <=> CH3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3 + CH2F""", +) + +entry( + index = 517, + label = "CH3-CHF + H <=> CH3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3 + CH2F""", +) + +entry( + index = 518, + label = "CH2F-CHF + H <=> CH2F + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F + CH2F""", +) + +entry( + index = 519, + label = "CHF2-CH2 + H <=> CH3 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", +) + +entry( + index = 520, + label = "CH3-CF2 + H <=> CH3 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", +) + +entry( + index = 521, + label = "CHF2-CHF + H <=> CH2F + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F + CHF2""", +) + +entry( + index = 522, + label = "CH2F-CF2 + H <=> CH2F + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F + CHF2""", +) + +entry( + index = 523, + label = "CF3-CH2 + H <=> CH3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3 + CF3""", +) + +entry( + index = 524, + label = "CF3-CHF + H <=> CF3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", +) + +entry( + index = 525, + label = "CHF2-CF2 + H <=> CHF2 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2 + CHF2""", +) + +entry( + index = 526, + label = "CF3-CF2 + H <=> CHF2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2 + CF3""", +) + +entry( + index = 527, + label = "CH3 + CH2F <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2F <=> C2H4 + HF""", +) + +entry( + index = 528, + label = "CH2F + CH2F <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2:CHF + HF""", +) + +entry( + index = 529, + label = "CH3 + CHF2 <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH2:CHF + HF""", +) + +entry( + index = 530, + label = "CH2F + CHF2 <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 531, + label = "CH2F + CHF2 <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2:CF2 + HF""", +) + +entry( + index = 532, + label = "CH3 + CF3 <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH2:CF2 + HF""", +) + +entry( + index = 533, + label = "CHF2 + CHF2 <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF:CF2 + HF""", +) + +entry( + index = 534, + label = "CHF2 + CF3 <=> CF2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CF2:CF2 + HF""", +) + +entry( + index = 535, + label = "CF3 + CF3 <=> CF3-CF3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", +) + +entry( + index = 536, + label = "CH2F-CH2 + H <=> CH3-CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CHF + H""", +) + +entry( + index = 537, + label = "CHF2-CH2 + H <=> CH3-CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", +) + +entry( + index = 538, + label = "CH2F-CF2 + H <=> CHF2-CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF2-CHF + H""", +) + +entry( + index = 539, + label = "CH3F + CH2* <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CH2* <=> C2H4 + HF""", +) + +entry( + index = 540, + label = "CH2F2 + CH2* <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CH2* <=> CH2:CHF + HF""", +) + +entry( + index = 541, + label = "CHF3 + CH2* <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + CH2* <=> CH2:CF2 + HF""", +) + +entry( + index = 542, + label = "CF4 + CH2* <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + CH2* <=> CHF:CF2 + HF""", +) + +entry( + index = 543, + label = "CH4 + CHF <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + CHF <=> C2H4 + HF""", +) + +entry( + index = 544, + label = "CH3F + CHF <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CHF <=> CH2:CHF + HF""", +) + +entry( + index = 545, + label = "CH2F2 + CHF <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CH2:CF2 + HF""", +) + +entry( + index = 546, + label = "CH2F2 + CHF <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 547, + label = "CHF3 + CHF <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + CHF <=> CHF:CF2 + HF""", +) + +entry( + index = 548, + label = "CF4 + CHF <=> CF2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + CHF <=> CF2:CF2 + HF""", +) + +entry( + index = 549, + label = "CH4 + CF2 <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + CF2 <=> CH2:CHF + HF""", +) + +entry( + index = 550, + label = "CH3F + CF2 <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CH2:CF2 + HF""", +) + +entry( + index = 551, + label = "CH3F + CF2 <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 552, + label = "CH2F2 + CF2 <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CF2 <=> CHF:CF2 + HF""", +) + +entry( + index = 553, + label = "CHF3 + CF2 <=> CF2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + CF2 <=> CF2:CF2 + HF""", +) + +entry( + index = 554, + label = "CH3 + CH2F <=> CH4 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH4 + CHF""", +) + +entry( + index = 555, + label = "CH2F + CH2F <=> CH3F + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH3F + CHF""", +) + +entry( + index = 556, + label = "CHF2 + CH2F <=> CH2F2 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2F <=> CH2F2 + CHF""", +) + +entry( + index = 557, + label = "CF3 + CH2F <=> CHF3 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CH2F <=> CHF3 + CHF""", +) + +entry( + index = 558, + label = "CH3 + CHF2 <=> CH4 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH4 + CF2""", +) + +entry( + index = 559, + label = "CH2F + CHF2 <=> CH3F + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH3F + CF2""", +) + +entry( + index = 560, + label = "CHF2 + CHF2 <=> CH2F2 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CH2F2 + CF2""", +) + +entry( + index = 561, + label = "CF3 + CHF2 <=> CHF3 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CHF2 <=> CHF3 + CF2""", +) + +entry( + index = 562, + label = "CF3-CH2 + O2 => CF3 + CH2O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + O2 => CF3 + CH2O + O""", +) + +entry( + index = 563, + label = "CF3-CHF + O2 => CF3 + CHF:O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O2 => CF3 + CHF:O + O""", +) + +entry( + index = 564, + label = "CF3-CF2 + O2 => CF3 + CF2:O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2:O + O""", +) + +entry( + index = 565, + label = "CH2F-CH2 + O <=> CH2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2CO + HF + H""", +) + +entry( + index = 566, + label = "CHF2-CH2 + O <=> CHFCO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CHFCO + HF + H""", +) + +entry( + index = 567, + label = "CF3-CH2 + O <=> CF2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CF2CO + HF + H""", +) + +entry( + index = 568, + label = "CH3-CHF + O <=> CH2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CH2CO + HF + H""", +) + +entry( + index = 569, + label = "CH2F-CHF + O <=> CHFCO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHFCO + HF + H""", +) + +entry( + index = 570, + label = "CHF2-CHF + O <=> CF2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CF2CO + HF + H""", +) + +entry( + index = 571, + label = "CF3-CHF + O => CF3 + CF:O + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O => CF3 + CF:O + H""", +) + +entry( + index = 572, + label = "CH3-CF2 + O <=> CH2CO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CH2CO + HF + F""", +) + +entry( + index = 573, + label = "CH2F-CF2 + O <=> CHFCO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CHFCO + HF + F""", +) + +entry( + index = 574, + label = "CHF2-CF2 + O <=> CF2CO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2CO + HF + F""", +) + +entry( + index = 575, + label = "CF3-CF2 + O => CF3 + CF:O + F", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O => CF3 + CF:O + F""", +) + +entry( + index = 576, + label = "CH2F-CH2 + O <=> CH2O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2O + CH2F""", +) + +entry( + index = 577, + label = "CHF2-CH2 + O <=> CH2O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", +) + +entry( + index = 578, + label = "CF3-CH2 + O <=> CH2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CH2O + CF3""", +) + +entry( + index = 579, + label = "CH3-CHF + O <=> CHF:O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CHF:O + CH3""", +) + +entry( + index = 580, + label = "CH2F-CHF + O <=> CHF:O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHF:O + CH2F""", +) + +entry( + index = 581, + label = "CHF2-CHF + O <=> CHF:O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CHF:O + CHF2""", +) + +entry( + index = 582, + label = "CF3-CHF + O <=> CHF:O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O <=> CHF:O + CF3""", +) + +entry( + index = 583, + label = "CH3-CF2 + O <=> CF2:O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CF2:O + CH3""", +) + +entry( + index = 584, + label = "CH2F-CF2 + O <=> CF2:O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CF2:O + CH2F""", +) + +entry( + index = 585, + label = "CHF2-CF2 + O <=> CF2:O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2:O + CHF2""", +) + +entry( + index = 586, + label = "CF3-CF2 + O <=> CF2:O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O <=> CF2:O + CF3""", +) + +entry( + index = 587, + label = "CH2F-CH2 + OH => CH2CO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + OH => CH2CO + HF + H2""", +) + +entry( + index = 588, + label = "CHF2-CH2 + OH => CHFCO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + OH => CHFCO + HF + H2""", +) + +entry( + index = 589, + label = "CF3-CH2 + OH => CF2CO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + OH => CF2CO + HF + H2""", +) + +entry( + index = 590, + label = "CH3-CHF + OH => CH2CO + H2 + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + OH => CH2CO + H2 + HF""", +) + +entry( + index = 591, + label = "CH2F-CHF + OH => CH2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + OH => CH2CO + HF + HF""", +) + +entry( + index = 592, + label = "CHF2-CHF + OH => CHFCO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + OH => CHFCO + HF + HF""", +) + +entry( + index = 593, + label = "CF3-CHF + OH => CF2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + OH => CF2CO + HF + HF""", +) + +entry( + index = 594, + label = "CH3-CF2 + OH => CH2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + OH => CH2CO + HF + HF""", +) + +entry( + index = 595, + label = "CH2F-CF2 + OH => CHFCO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + OH => CHFCO + HF + HF""", +) + +entry( + index = 596, + label = "CHF2-CF2 + OH => CF2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + OH => CF2CO + HF + HF""", +) + +entry( + index = 597, + label = "CF3-CF2 + OH => CF3 + CF:O + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + OH => CF3 + CF:O + HF""", +) + +entry( + index = 598, + label = "CH3-CHF + HO2 => CH3 + CHF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + HO2 => CH3 + CHF:O + OH""", +) + +entry( + index = 599, + label = "CH3-CF2 + HO2 => CH3 + CF2:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 => CH3 + CF2:O + OH""", +) + +entry( + index = 600, + label = "CH2F-CH2 + HO2 => CH2F + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 => CH2F + CH2O + OH""", +) + +entry( + index = 601, + label = "CH2F-CHF + HO2 => CH2F + CHF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 => CH2F + CHF:O + OH""", +) + +entry( + index = 602, + label = "CH2F-CF2 + HO2 => CH2F + CF2:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 => CH2F + CF2:O + OH""", +) + +entry( + index = 603, + label = "CHF2-CH2 + HO2 => CHF2 + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 => CHF2 + CH2O + OH""", +) + +entry( + index = 604, + label = "CHF2-CHF + HO2 => CHF2 + CHF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 => CHF2 + CHF:O + OH""", +) + +entry( + index = 605, + label = "CHF2-CF2 + HO2 => CHF2 + CF2:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 => CHF2 + CF2:O + OH""", +) + +entry( + index = 606, + label = "CF3-CH2 + HO2 => CF3 + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 => CF3 + CH2O + OH""", +) + +entry( + index = 607, + label = "CF3-CHF + HO2 => CF3 + CHF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + HO2 => CF3 + CHF:O + OH""", +) + +entry( + index = 608, + label = "CF3-CF2 + HO2 => CF3 + CF2:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 => CF3 + CF2:O + OH""", +) + +entry( + index = 609, + label = "CH2:CHF <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.2e+15,'cm^3/(mol*s)'), n=1, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CHF <=> C2H2 + HF""", +) + +entry( + index = 610, + label = "CH2:CF2 <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CF2 <=> C2HF + HF""", +) + +entry( + index = 611, + label = "CHF:CHF[Z] <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] <=> C2HF + HF""", +) + +entry( + index = 612, + label = "CHF:CF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CF2 <=> C2F2 + HF""", +) + +entry( + index = 613, + label = "CH2* + CHF <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CHF <=> C2H2 + HF""", +) + +entry( + index = 614, + label = "CH2* + CF2 <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CF2 <=> C2HF + HF""", +) + +entry( + index = 615, + label = "CHF + CHF <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CHF <=> C2HF + HF""", +) + +entry( + index = 616, + label = "CHF + CF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", +) + +entry( + index = 617, + label = "CH2* + CHF <=> CH2:CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CHF <=> CH2:CHF""", +) + +entry( + index = 618, + label = "CH2* + CF2 <=> CH2:CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CF2 <=> CH2:CF2""", +) + +entry( + index = 619, + label = "CHF + CHF <=> CHF:CHF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CHF[Z]""", +) + +entry( + index = 620, + label = "CHF + CF2 <=> CHF:CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CF2 <=> CHF:CF2""", +) + +entry( + index = 621, + label = "CH2* + CHF <=> CH2:CF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CHF <=> CH2:CF + H""", +) + +entry( + index = 622, + label = "CH2* + CHF <=> CHF:CH[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CHF <=> CHF:CH[Z] + H""", +) + +entry( + index = 623, + label = "CH2* + CF2 <=> CF2:CH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CF2 <=> CF2:CH + H""", +) + +entry( + index = 624, + label = "CHF + CHF <=> CHF:CF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CF[Z] + H""", +) + +entry( + index = 625, + label = "CHF + CF2 <=> CF2:CF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CF2 <=> CF2:CF + H""", +) + +entry( + index = 626, + label = "CH2:CF + H <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + H <=> C2H2 + HF""", +) + +entry( + index = 627, + label = "CF2:CF2 <=> CF2 + CF2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CF2:CF2 <=> CF2 + CF2""", +) + +entry( + index = 628, + label = "CH2:CHF + H <=> CH2F-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH2F-CH2""", +) + +entry( + index = 629, + label = "CH2:CHF + H <=> CH3-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH3-CHF""", +) + +entry( + index = 630, + label = "CH2:CF2 + H <=> CHF2-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CHF2-CH2""", +) + +entry( + index = 631, + label = "CH2:CF2 + H <=> CH3-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CH3-CF2""", +) + +entry( + index = 632, + label = "CHF:CHF[Z] + H <=> CH2F-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + H <=> CH2F-CHF""", +) + +entry( + index = 633, + label = "CHF:CF2 + H <=> CHF2-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CHF2-CHF""", +) + +entry( + index = 634, + label = "CHF:CF2 + H <=> CH2F-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CH2F-CF2""", +) + +entry( + index = 635, + label = "CF2:CF2 + H <=> CHF2-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF2:CF2 + H <=> CHF2-CF2""", +) + +entry( + index = 636, + label = "C2H4 + F <=> CH2:CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + F <=> CH2:CHF + H""", +) + +entry( + index = 637, + label = "CH2:CHF + F <=> CH2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CH2:CF2 + H""", +) + +entry( + index = 638, + label = "CH2:CHF + F <=> CHF:CHF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CHF:CHF[Z] + H""", +) + +entry( + index = 639, + label = "CHF:CHF[Z] + F <=> CHF:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + F <=> CHF:CF2 + H""", +) + +entry( + index = 640, + label = "CHF:CF2 + F <=> CF2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + F <=> CF2:CF2 + H""", +) + +entry( + index = 641, + label = "CH2:CHF + O <=> CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH2F + HCO""", +) + +entry( + index = 642, + label = "CHF:CHF[Z] + O <=> CH2F + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + O <=> CH2F + CF:O""", +) + +entry( + index = 643, + label = "CH2:CF2 + O <=> CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF2 + O <=> CHF2 + HCO""", +) + +entry( + index = 644, + label = "CHF:CF2 + O <=> CHF2 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF2 + CF:O""", +) + +entry( + index = 645, + label = "CHF:CF2 + O <=> CF2 + CHF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CF2 + CHF:O""", +) + +entry( + index = 646, + label = "CHF:CF2 + O <=> CHF + CF2:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF + CF2:O""", +) + +entry( + index = 647, + label = "CF2:CF2 + O <=> CF2 + CF2:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF2 + O <=> CF2 + CF2:O""", +) + +entry( + index = 648, + label = "CH2:CHF + O <=> CH3 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH3 + CF:O""", +) + +entry( + index = 649, + label = "CHF:CF2 + OH <=> CF2:O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CF2:O + CH2F""", +) + +entry( + index = 650, + label = "CHF:CF2 + OH <=> CHF:O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CHF:O + CHF2""", +) + +entry( + index = 651, + label = "CH2:CF + O2 <=> CH2O + CF:O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2:CF + O2 <=> CH2O + CF:O""", +) + +entry( + index = 652, + label = "CHF:CH[Z] + O2 <=> CHF:O + HCO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + O2 <=> CHF:O + HCO""", +) + +entry( + index = 653, + label = "CHF:CF[Z] + O2 <=> CHF:O + CF:O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + O2 <=> CHF:O + CF:O""", +) + +entry( + index = 654, + label = "CF2:CH + O2 <=> CF2:O + HCO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF2:CH + O2 <=> CF2:O + HCO""", +) + +entry( + index = 655, + label = "CF2:CF + O2 <=> CF2:O + CF:O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF2:CF + O2 <=> CF2:O + CF:O""", +) + +entry( + index = 656, + label = "CH2:CF + O <=> CH2CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + O <=> CH2CO + F""", +) + +entry( + index = 657, + label = "CHF:CH[Z] + O <=> CHFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + O <=> CHFCO + H""", +) + +entry( + index = 658, + label = "CHF:CF[Z] + O <=> CHFCO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + O <=> CHFCO + F""", +) + +entry( + index = 659, + label = "CF2:CH + O <=> CF2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CH + O <=> CF2CO + H""", +) + +entry( + index = 660, + label = "CF2:CF + O <=> CF2CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + O <=> CF2CO + F""", +) + +entry( + index = 661, + label = "CH2:CF + OH <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH2CO + HF""", +) + +entry( + index = 662, + label = "CHF:CH[Z] + OH <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2CO + HF""", +) + +entry( + index = 663, + label = "CHF:CF[Z] + OH <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CHFCO + HF""", +) + +entry( + index = 664, + label = "CF2:CF + OH <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CF2CO + HF""", +) + +entry( + index = 665, + label = "CH2:CF + OH <=> CH3 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH3 + CF:O""", +) + +entry( + index = 666, + label = "CHF:CH[Z] + OH <=> CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2F + HCO""", +) + +entry( + index = 667, + label = "CHF:CF[Z] + OH <=> CH2F + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CH2F + CF:O""", +) + +entry( + index = 668, + label = "CF2:CF + OH <=> CHF2 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CHF2 + CF:O""", +) + +entry( + index = 669, + label = "C2HF + H <=> CH2:CF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2HF + H <=> CH2:CF""", +) + +entry( + index = 670, + label = "C2HF + H <=> CHF:CH[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2HF + H <=> CHF:CH[Z]""", +) + +entry( + index = 671, + label = "C2F2 + H <=> CHF:CF[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2F2 + H <=> CHF:CF[Z]""", +) + +entry( + index = 672, + label = "C2HF + O <=> CFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + O <=> CFCO + H""", +) + +entry( + index = 673, + label = "C2F2 + O <=> CFCO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2F2 + O <=> CFCO + F""", +) + +entry( + index = 674, + label = "C2HF + OH <=> CHFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + OH <=> CHFCO + H""", +) + +entry( + index = 675, + label = "C2HF + OH <=> CH2F + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + OH <=> CH2F + CO""", +) + +entry( + index = 676, + label = "C2HF + OH <=> HCCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + OH <=> HCCO + HF""", +) + +entry( + index = 677, + label = "C2F2 + OH <=> CF2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2F2 + OH <=> CF2CO + H""", +) + +entry( + index = 678, + label = "C2F2 + OH <=> CFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2F2 + OH <=> CFCO + HF""", +) + +entry( + index = 679, + label = "CH2F + CH2 <=> CH2:CHF + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2F + CH2 <=> CH2:CHF + H""", +) + +entry( + index = 680, + label = "CH2F + CH2 <=> C2H4 + F", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2F + CH2 <=> C2H4 + F""", +) + +entry( + index = 681, + label = "CHF2 + CH2 <=> CH2:CF2 + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CF2 + H""", +) + +entry( + index = 682, + label = "CHF2 + CH2 <=> CH2:CHF + F", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CHF + F""", +) + +entry( + index = 683, + label = "CF3 + CH2 <=> CH2:CF2 + F", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF3 + CH2 <=> CH2:CF2 + F""", +) + +entry( + index = 684, + label = "CH3 + CHF <=> CH2:CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF <=> CH2:CHF + H""", +) + +entry( + index = 685, + label = "CH2F + CHF <=> CHF:CHF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF <=> CHF:CHF[Z] + H""", +) + +entry( + index = 686, + label = "CH2F + CHF <=> CH2:CHF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF <=> CH2:CHF + F""", +) + +entry( + index = 687, + label = "CHF2 + CHF <=> CHF:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CF2 + H""", +) + +entry( + index = 688, + label = "CHF2 + CHF <=> CHF:CHF[Z] + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CHF[Z] + F""", +) + +entry( + index = 689, + label = "CF3 + CHF <=> CHF:CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CHF <=> CHF:CF2 + F""", +) + +entry( + index = 690, + label = "CH3 + CF2 <=> CH2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CF2 <=> CH2:CF2 + H""", +) + +entry( + index = 691, + label = "CH2F + CF2 <=> CH2:CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CH2:CF2 + F""", +) + +entry( + index = 692, + label = "CHF2 + CF2 <=> CF2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CF2:CF2 + H""", +) + +entry( + index = 693, + label = "CHF2 + CF2 <=> CHF:CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CHF:CF2 + F""", +) + +entry( + index = 694, + label = "CHFCO + H <=> CH2F + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCO + H <=> CH2F + CO""", +) + +entry( + index = 695, + label = "CHFCO + O <=> CHF:O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCO + O <=> CHF:O + CO""", +) + +entry( + index = 696, + label = "CF2CO + O <=> CF2:O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2CO + O <=> CF2:O + CO""", +) + +entry( + index = 697, + label = "CFCO + H <=> CHF + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFCO + H <=> CHF + CO""", +) + +entry( + index = 698, + label = "CFCO + O <=> CF:O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFCO + O <=> CF:O + CO""", +) + +entry( + index = 699, + label = "HCCO + F <=> CHF + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + F <=> CHF + CO""", +) + +entry( + index = 700, + label = "CFCO + F <=> CF2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFCO + F <=> CF2 + CO""", +) + +entry( + index = 701, + label = "CF2:CF2 + F <=> CF3 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF2 + F <=> CF3 + CF2""", +) + +entry( + index = 702, + label = "CHF:CF[Z] + F <=> CHF + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + F <=> CHF + CF2""", +) + +entry( + index = 703, + label = "CF2:CF + F <=> CF2 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + F <=> CF2 + CF2""", +) + +entry( + index = 704, + label = "CF3CO <=> CF3 + CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), + shortDesc = """The chemkin file reaction is CF3CO <=> CF3 + CO""", +) + +entry( + index = 705, + label = "CF3CHO <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3CHO <=> CF2CO + HF""", +) + +entry( + index = 706, + label = "CF3CHO <=> CF3 + HCO", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3CHO <=> CF3 + HCO""", +) + +entry( + index = 707, + label = "CF3COF <=> CF3 + CF:O", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3COF <=> CF3 + CF:O""", +) + +entry( + index = 708, + label = "CF3CO + F <=> CF3 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CO + F <=> CF3 + CF:O""", +) + +entry( + index = 709, + label = "CF3CO + F <=> CF4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CO + F <=> CF4 + CO""", +) + +entry( + index = 710, + label = "CF3 <=> CF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF3 <=> CF2 + F""", +) + +entry( + index = 711, + label = "CF3-CF2 <=> CF2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", +) + +entry( + index = 712, + label = "CF3-CF2 + F <=> CF3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", +) + +entry( + index = 713, + label = "CF3O + CO <=> CO2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", +) + +entry( + index = 714, + label = "CF:O + CF2 <=> CF3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CF2 <=> CF3 + CO""", +) + +entry( + index = 715, + label = "F + F <=> F2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is F + F <=> F2""", +) + +entry( + index = 716, + label = "CF2 + F2 <=> CF3 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + F2 <=> CF3 + F""", +) + +entry( + index = 717, + label = "H2 + F2 <=> HF + F + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2 + F2 <=> HF + F + H""", +) + +entry( + index = 718, + label = "C + F2 <=> CF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C + F2 <=> CF + F""", +) + +entry( + index = 719, + label = "CH4 + F2 <=> CH3 + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + F2 <=> CH3 + HF + F""", +) + +entry( + index = 720, + label = "OH + F2 <=> HF + F + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OH + F2 <=> HF + F + O""", +) + +entry( + index = 721, + label = "BR + BR <=> BR2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.92e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1700,'cal/mol'), T0=(1,'K')), efficiencies={'BrBr': 14.0, 'C': 1.5, 'FC(F)(F)Br': 3.0, 'O': 5.4, 'O=C=O': 2.3, '[C-]#[O+]': 1.15, '[O][O]': 1.15}), + shortDesc = """The chemkin file reaction is BR + BR <=> BR2""", +) + +entry( + index = 722, + label = "H + BR <=> HBR", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.78e+21,'cm^6/(mol^2*s)'), n=-1.963, Ea=(510.5,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is H + BR <=> HBR""", +) + +entry( + index = 723, + label = "BRO + O <=> BR + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.14e+13,'cm^3/(mol*s)'), n=0, Ea=(-460,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BRO + O <=> BR + O2""", +) + +entry( + index = 724, + label = "BRO + OH <=> BR + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BRO + OH <=> BR + HO2""", +) + +entry( + index = 725, + label = "BRO + BRO <=> BR + BR + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BRO + BRO <=> BR + BR + O2""", +) + +entry( + index = 726, + label = "BRO + BRO <=> BR2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.51e+10,'cm^3/(mol*s)'), n=0, Ea=(-1670,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BRO + BRO <=> BR2 + O2""", +) + +entry( + index = 727, + label = "BRO + CO <=> CO2 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BRO + CO <=> CO2 + BR""", +) + +entry( + index = 728, + label = "C2H4 + BRO <=> CH2BR + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + BRO <=> CH2BR + CH2O""", +) + +entry( + index = 729, + label = "H + BRO <=> OH + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + BRO <=> OH + BR""", +) + +entry( + index = 730, + label = "H + BROH <=> BR + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + BROH <=> BR + H2O""", +) + +entry( + index = 731, + label = "BROH <=> OH + BR", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(48733,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+22,'cm^3/(mol*s)'), n=-1.52, Ea=(51140,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is BROH <=> OH + BR""", +) + +entry( + index = 732, + label = "CH2BR + HO2 <=> CH2O + OH + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + HO2 <=> CH2O + OH + BR""", +) + +entry( + index = 733, + label = "CH2BR + CH3 <=> C2H4 + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + CH3 <=> C2H4 + HBR""", +) + +entry( + index = 734, + label = "CH2BR + CH3 <=> C2H5 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + CH3 <=> C2H5 + BR""", +) + +entry( + index = 735, + label = "H2 + BR2 <=> HBR + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+14,'cm^3/(mol*s)'), n=0, Ea=(40540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2 + BR2 <=> HBR + HBR""", +) + +entry( + index = 736, + label = "BR + O <=> BRO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is BR + O <=> BRO""", +) + +entry( + index = 737, + label = "C2H3BR <=> C2H2 + HBR", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8.2e+18,'cm^3/(mol*s)'), n=0, Ea=(59750,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is C2H3BR <=> C2H2 + HBR""", +) + +entry( + index = 738, + label = "CH2BR + O <=> CH2O + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + O <=> CH2O + BR""", +) + +entry( + index = 739, + label = "CH2BR + OH <=> CH2O + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2BR + OH <=> CH2O + HBR""", +) + +entry( + index = 740, + label = "C2H3BR + OH <=> CH3CHO + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3BR + OH <=> CH3CHO + BR""", +) + +entry( + index = 741, + label = "C2H3BR + O <=> CH3CO + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3BR + O <=> CH3CO + BR""", +) + +entry( + index = 742, + label = "CH3 + BRO <=> CH2O + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + BRO <=> CH2O + HBR""", +) + +entry( + index = 743, + label = "BR + CH2 <=> CH + HBR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BR + CH2 <=> CH + HBR""", +) + +entry( + index = 744, + label = "CF3CCH + HBR <=> BTP", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(51390,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + HBR <=> BTP""", +) + +entry( + index = 745, + label = "BTP + H <=> CF3CHCH2 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BTP + H <=> CF3CHCH2 + BR""", +) + +entry( + index = 746, + label = "BTP + H <=> C2H3BR + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BTP + H <=> C2H3BR + CF3""", +) + +entry( + index = 747, + label = "BTP + OH <=> CF3COCH3 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BTP + OH <=> CF3COCH3 + BR""", +) + +entry( + index = 748, + label = "CF3CHCH2 + OH <=> CF3COCH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CF3COCH3 + H""", +) + +entry( + index = 749, + label = "BTP + O <=> CH2CO + CF3 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is BTP + O <=> CH2CO + CF3 + BR""", +) + +entry( + index = 750, + label = "CF3CHCH2 + H <=> C2H4 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + H <=> C2H4 + CF3""", +) + +entry( + index = 751, + label = "CF3CHCH2 + O <=> CH3CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + O <=> CH3CO + CF3""", +) + +entry( + index = 752, + label = "CF3CHCH2 + OH <=> CH3CHO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CH3CHO + CF3""", +) + +entry( + index = 753, + label = "CF3CHCH2 + CH3 <=> C3H6 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + CH3 <=> C3H6 + CF3""", +) + +entry( + index = 754, + label = "CF3CCH2 <=> C2H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 <=> C2H2 + CF3""", +) + +entry( + index = 755, + label = "CF3CCH2 + H <=> C2H3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + H <=> C2H3 + CF3""", +) + +entry( + index = 756, + label = "CF3CCH2 + O <=> CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + O <=> CH2CO + CF3""", +) + +entry( + index = 757, + label = "CF3CCH2 + OH <=> CH2CO + CF3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + OH <=> CH2CO + CF3 + H""", +) + +entry( + index = 758, + label = "CF3CCH2 + CH3 <=> CH3CCH2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + CH3 <=> CH3CCH2 + CF3""", +) + +entry( + index = 759, + label = "CF3CCH + H <=> C2H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + H <=> C2H2 + CF3""", +) + +entry( + index = 760, + label = "CF3CCH + O <=> HCCO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + O <=> HCCO + CF3""", +) + +entry( + index = 761, + label = "CF3CCH + OH <=> CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + OH <=> CH2CO + CF3""", +) + +entry( + index = 762, + label = "CF3CCH + CH3 <=> pC3H4 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + CH3 <=> pC3H4 + CF3""", +) + +entry( + index = 763, + label = "CF3COCH3 + H <=> CH2CO + H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COCH3 + H <=> CH2CO + H2 + CF3""", +) + +entry( + index = 764, + label = "CF3COCH3 + OH <=> CH2CO + H2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COCH3 + OH <=> CH2CO + H2O + CF3""", +) + +entry( + index = 765, + label = "CF3BR + CF3 <=> CF3-CF3 + BR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3BR + CF3 <=> CF3-CF3 + BR""", +) + +entry( + index = 766, + label = "CF3COCH3 + F <=> HF + CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COCH3 + F <=> HF + CH2CO + CF3""", +) + +entry( + index = 767, + label = "CF3CCH + F <=> CF3 + C2HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + F <=> CF3 + C2HF""", +) + +entry( + index = 768, + label = "C2H3 + H <=> H2CC + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + H <=> H2CC + H2""", +) + From d7ef15d40f9d60eff65d408f2b280418767ebca2 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:28:55 -0400 Subject: [PATCH 40/45] added DTU_mech_CH3Cl kinetic library --- .../libraries/DTU_mech_CH3Cl/dictionary.txt | 301 +++ .../libraries/DTU_mech_CH3Cl/reactions.py | 1803 +++++++++++++++++ 2 files changed, 2104 insertions(+) create mode 100644 input/kinetics/libraries/DTU_mech_CH3Cl/dictionary.txt create mode 100644 input/kinetics/libraries/DTU_mech_CH3Cl/reactions.py diff --git a/input/kinetics/libraries/DTU_mech_CH3Cl/dictionary.txt b/input/kinetics/libraries/DTU_mech_CH3Cl/dictionary.txt new file mode 100644 index 0000000000..1257441661 --- /dev/null +++ b/input/kinetics/libraries/DTU_mech_CH3Cl/dictionary.txt @@ -0,0 +1,301 @@ +C2H5CL +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CLOO +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} + +CHCLCH +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +CHCL2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +CH2O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +HOCL +1 Cl u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +O3 +1 O u0 p1 c+1 {2,S} {3,D} +2 O u0 p3 c-1 {1,S} +3 O u0 p2 c0 {1,D} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CH3O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CLCO +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u1 p0 c0 {1,S} {2,D} + +CH2 +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH3CHCL +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH2CLO +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 O u1 p2 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CL2 +1 Cl u0 p3 c0 {2,S} +2 Cl u0 p3 c0 {1,S} + +CH2CL2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CLO +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +CL +multiplicity 2 +1 Cl u1 p3 c0 + +H +multiplicity 2 +1 H u1 p0 c0 + +CLCHO +1 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CH2CLCH2CL +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +CH3CHO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +HCO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +HCL +1 Cl u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CO2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C2H3CL +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CLCH2CHCL +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CH3CL +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3CO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH2CL +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH2CO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2CLCH2 +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} diff --git a/input/kinetics/libraries/DTU_mech_CH3Cl/reactions.py b/input/kinetics/libraries/DTU_mech_CH3Cl/reactions.py new file mode 100644 index 0000000000..7725a17bc4 --- /dev/null +++ b/input/kinetics/libraries/DTU_mech_CH3Cl/reactions.py @@ -0,0 +1,1803 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "DTU_mech_CH3Cl" +shortDesc = u"DTU mechanism for CH3Cl, 2017 (DOI: 10.1039/c7cp07552a)" +longDesc = u""" +DTU mechanism for methyl chloride CH3Cl, 2017 (DOI: 10.1039/c7cp07552a) +""" + + +entry( + index = 0, + label = "H + CL <=> HCL", + degeneracy = 1.0, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2e+23, 'cm^6/(mol^2*s)'), n=-2.45, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'[H][H]': 2, '[Cl][Cl]': 2, 'N#N': 2}, + ), + longDesc = +u""" + +""", +) + +entry( + index = 1, + label = "CL + H2 <=> HCL + H", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.5e+07, 'cm^3/(mol*s)'), + n = 1.72, + Ea = (3060, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "HCL + O <=> CL + OH", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (590000, 'cm^3/(mol*s)'), + n = 2.114, + Ea = (4024, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "HCL + OH <=> CL + H2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (410000, 'cm^3/(mol*s)'), + n = 2.12, + Ea = (-1284, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "CL + H2O2 <=> HCL + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(1950, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "CL + HO2 <=> HCL + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+14, 'cm^3/(mol*s)'), n=-0.63, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "CL + HO2 <=> CLO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(1133, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "CL + O3 <=> CLO + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(417, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "CL + CL <=> CL2", + degeneracy = 1.0, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2.3e+19, 'cm^6/(mol^2*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'[H][H]': 2, '[Cl][Cl]': 6.9, 'N#N': 2}, + ), + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "CL2 + H <=> HCL + CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(1172, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "CL2 + O <=> CL + CLO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(3279, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "CL2 + OH <=> HOCL + CL", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.2e+08, 'cm^3/(mol*s)'), + n = 1.35, + Ea = (1480, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "CL + OH <=> HOCL", + degeneracy = 1.0, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.2e+19, 'cm^6/(mol^2*s)'), + n = -1.43, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "HOCL <=> CLO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.1e+14, 's^-1'), n=-2.09, Ea=(93690, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "HOCL + H <=> CLO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.1e+07, 'cm^3/(mol*s)'), n=1.96, Ea=(421, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 16, + label = "HOCL + O <=> CLO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3300, 'cm^3/(mol*s)'), n=2.9, Ea=(1592, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 17, + label = "HOCL + OH <=> CLO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3, 'cm^3/(mol*s)'), n=3.61, Ea=(-2684, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 18, + label = "HOCL + HO2 <=> CLO + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.8e-07, 'cm^3/(mol*s)'), + n = 5.35, + Ea = (6978, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 19, + label = "HOCL + CL <=> HCL + CLO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.35, 'cm^3/(mol*s)'), n=4.07, Ea=(-337, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + + +entry( + index = 21, + label = "CLO + H <=> CL + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 22, + label = "CLO + H <=> HCL + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 23, + label = "CLO + O <=> CL + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(-219, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 24, + label = "CLO + OH <=> HCL + O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (350000, 'cm^3/(mol*s)'), + n = 1.67, + Ea = (-3827, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 25, + label = "CLO + HO2 <=> HOCL + O2", + degeneracy = 1.0, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7800, 'cm^3/(mol*s)'), n=2.37, Ea=(5111, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(840, 'cm^3/(mol*s)'), n=2.26, Ea=(-449, 'cal/mol'), T0=(1, 'K')), + ], + ), + longDesc = +u""" + +""", +) + +entry( + index = 26, + label = "CLO + HO2 <=> HCL + O3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4600, 'cm^3/(mol*s)'), n=2.05, Ea=(1699, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 27, + label = "CLO + HO2 <=> CLOO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(460000, 'cm^3/(mol*s)'), n=1.8, Ea=(2116, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 28, + label = "CLO + CLO <=> CL2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.6e+10, 'cm^3/(mol*s)'), + n = 0.66, + Ea = (3759, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 30, + label = "CLO + CLO <=> CL + CLOO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.2e+10, 'cm^3/(mol*s)'), + n = 0.77, + Ea = (4308, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + + +entry( + index = 32, + label = "CL + O2 <=> CLOO", + degeneracy = 1.0, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6e+28, 'cm^6/(mol^2*s)'), + n = -5.34, + Ea = (1341, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" + +""", +) + +entry( + index = 33, + label = "CLOO + H <=> CLO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 34, + label = "CLOO + O <=> CLO + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(1910, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 35, + label = "CLOO + OH <=> HOCL + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 36, + label = "CLOO + CL <=> CL2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 38, + label = "CH2O + CL <=> HCO + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.9e+13, 'cm^3/(mol*s)'), n=0, Ea=(68, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 39, + label = "CH2O + CLO <=> HCO + HOCL", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.2e+10, 'cm^3/(mol*s)'), + n = 0.79, + Ea = (5961, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 40, + label = "HCO + CL <=> CO + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 41, + label = "HCO + CL2 <=> CLCHO + CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(72, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 42, + label = "HCO + CLO <=> CO + HOCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 43, + label = "CO + CLO <=> CL + CO2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (240000, 'cm^3/(mol*s)'), + n = 2.02, + Ea = (10500, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 44, + label = "CH4 + CL <=> CH3 + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(340000, 'cm^3/(mol*s)'), n=2.49, Ea=(1210, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 45, + label = "CH2 + HCL <=> CH3 + CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(866, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 46, + label = "CH3 + CL <=> CH3CL", + degeneracy = 1.0, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.2e+13, 'cm^3/(mol*s)'), n=0.05, Ea=(37, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (8.2e+32, 'cm^6/(mol^2*s)'), + n = -4.67, + Ea = (1680, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.379, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {}, + ), + longDesc = +u""" + +""", +) + +entry( + index = 47, + label = "CH3CL <=> CH2 + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.5e+27, 's^-1'), n=-5.15, Ea=(109700, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 48, + label = "CH2CL + H <=> CH3CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+25, 'cm^3/(mol*s)'), n=-4.47, Ea=(3490, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 49, + label = "CH3CL + H <=> CH3 + HCL", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.1e+07, 'cm^3/(mol*s)'), + n = 1.73, + Ea = (7462, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 50, + label = "CH3CL + H <=> CH2CL + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(280000, 'cm^3/(mol*s)'), n=2.59, Ea=(7645, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 51, + label = "CH3CL + O <=> CH2CL + OH", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.6e+13, 'cm^3/(mol*s)'), + n = 0.31, + Ea = (11188, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 52, + label = "CH3CL + OH <=> CH2CL + H2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.8e+10, 'cm^3/(mol*s)'), + n = 0.89, + Ea = (2881, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 53, + label = "CH3CL + HO2 <=> H2O2 + CH2CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(21660, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 54, + label = "CH3CL + O2 <=> HO2 + CH2CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(54000, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 55, + label = "CH2CL + CH4 <=> CH3CL + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.3e-07, 'cm^3/(mol*s)'), + n = 5.406, + Ea = (2466, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 56, + label = "CH3CL + C2H3 <=> CH2CL + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6, 'cm^3/(mol*s)'), n=3.535, Ea=(4034, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 57, + label = "CH3CL + CL <=> HCL + CH2CL", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.4e+10, 'cm^3/(mol*s)'), + n = 0.92, + Ea = (1580, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 59, + label = "CH2CL + CL2 <=> CH2CL2 + CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.6e+07, 'cm^3/(mol*s)'), n=1.45, Ea=(84, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + + +entry( + index = 61, + label = "CH3CL + CLO <=> CH2CL + HOCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(10700, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 63, + label = "CH2CL + H <=> CH3 + CL", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.1e+14, 'cm^3/(mol*s)'), + n = -0.22, + Ea = (310, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 64, + label = "CH2CL + H <=> CH2 + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(95000, 'cm^3/(mol*s)'), n=1.91, Ea=(2600, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 65, + label = "CH2CL + O <=> CH2O + CL", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.6e+13, 'cm^3/(mol*s)'), + n = -0.13, + Ea = (710, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 66, + label = "CH2CL + O <=> CH2CLO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.3e+15, 'cm^3/(mol*s)'), + n = -1.98, + Ea = (1100, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 67, + label = "CH2CL + OH <=> CH2O + HCL", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+22, 'cm^3/(mol*s)'), + n = -2.72, + Ea = (3860, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 68, + label = "CH2CL + OH <=> CH3O + CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0.29, Ea=(3270, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 69, + label = "CH2CL + O2 <=> CLCHO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(49, 'cm^3/(mol*s)'), n=2.723, Ea=(9430, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 70, + label = "CH2CL + CH3 <=> C2H5CL", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.3e+40, 'cm^3/(mol*s)'), + n = -8.49, + Ea = (10590, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 71, + label = "CH2CL + CH3 <=> C2H4 + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(-181, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 72, + label = "CH2CL + CH3 <=> C2H5 + CL", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.3e+19, 'cm^3/(mol*s)'), + n = -2.07, + Ea = (10130, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 73, + label = "CH2CL + CH2O <=> CH3CL + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(6000, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 74, + label = "CH2CL + CLO <=> CLCHO + HCL", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.1e+19, 'cm^3/(mol*s)'), + n = -2.22, + Ea = (2360, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + + +entry( + index = 76, + label = "CH2CL + CH2CL <=> C2H3CL + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e+15, 'cm^3/(mol*s)'), n=-0.85, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + + +entry( + index = 78, + label = "CH2CLO <=> HCO + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.7e+09, 's^-1'), n=0, Ea=(9545, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 79, + label = "CH2CLO + O2 <=> CLCHO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(1856, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 80, + label = "CLCHO <=> HCO + CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.9e+29, 's^-1'), n=-5.15, Ea=(92920, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 81, + label = "CLCHO <=> CO + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+30, 's^-1'), n=-5.19, Ea=(92960, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 82, + label = "CLCHO + H <=> CLCO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(990000, 'cm^3/(mol*s)'), n=2.25, Ea=(3861, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 83, + label = "CLCHO + H <=> HCO + HCL", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.1e+06, 'cm^3/(mol*s)'), + n = 2.12, + Ea = (6905, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 84, + label = "CLCHO + H <=> CH2O + CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+14, 'cm^3/(mol*s)'), n=-0.58, Ea=(6360, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 85, + label = "CLCHO + O <=> CLCO + OH", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.2e+11, 'cm^3/(mol*s)'), + n = 0.57, + Ea = (2760, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 86, + label = "CLCHO + OH <=> CLCO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(2822, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 87, + label = "CLCHO + O2 <=> CLCO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(41800, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 88, + label = "CLCHO + CL <=> CLCO + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(1620, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + + +entry( + index = 90, + label = "CLCHO + CLO <=> CLCO + HOCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(500, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + + +entry( + index = 92, + label = "CLCHO + CH3 <=> CLCO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(6000, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 93, + label = "CLCHO + CH3 <=> HCO + CH3CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(8800, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 94, + label = "CL + CO <=> CLCO", + degeneracy = 1.0, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.2e+24, 'cm^6/(mol^2*s)'), n=-3.8, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + longDesc = +u""" + +""", +) + +entry( + index = 95, + label = "CLCO + H <=> CO + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 96, + label = "CLCO + O <=> CO + CLO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 97, + label = "CLCO + O <=> CO2 + CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 98, + label = "CLCO + OH <=> CO + HOCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 99, + label = "CLCO + O2 <=> CO2 + CLO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.9e+10, 'cm^3/(mol*s)'), n=0, Ea=(3300, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 100, + label = "CLCO + CL <=> CO + CL2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(1400, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 102, + label = "C2H6 + CL <=> C2H5 + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+11, 'cm^3/(mol*s)'), n=0.7, Ea=(-233, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 103, + label = "C2H5 + CL <=> C2H4 + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 104, + label = "C2H3 + HCL <=> C2H4 + CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0, Ea=(-670, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 105, + label = "CH3CHO + CL <=> CH3CO + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 106, + label = "CH3CO + CL <=> CH2CO + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 107, + label = "CH2CL2 <=> CH2CL + CL", + degeneracy = 1.0, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(1.3e+16, 's^-1'), n=0, Ea=(77500, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(4e+15, 'cm^3/(mol*s)'), n=0, Ea=(56400, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + longDesc = +u""" + +""", +) + +entry( + index = 108, + label = "CH2CL2 + H <=> CH2CL + HCL", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.3e+07, 'cm^3/(mol*s)'), + n = 1.79, + Ea = (5884, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 109, + label = "CH2CL2 + H <=> CHCL2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(92000, 'cm^3/(mol*s)'), n=2.66, Ea=(6091, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 110, + label = "CH2CL2 + O <=> CHCL2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.6e+06, 'cm^3/(mol*s)'), + n = 1.99, + Ea = (5683, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 111, + label = "CH2CL2 + OH <=> CHCL2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+07, 'cm^3/(mol*s)'), n=1.66, Ea=(1033, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 112, + label = "CH2CL2 + HO2 <=> CHCL2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(18270, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 113, + label = "CH2CL2 + O2 <=> CHCL2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(49800, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 114, + label = "CH2CL2 + CL <=> CHCL2 + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.9e+07, 'cm^3/(mol*s)'), n=1.58, Ea=(715, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + + +entry( + index = 116, + label = "CH2CL2 + CH3 <=> CH3CL + CH2CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(4900, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 117, + label = "CH2CL2 + CH3 <=> CHCL2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.8e+10, 'cm^3/(mol*s)'), n=0, Ea=(7200, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 118, + label = "CHCL2 + H <=> CH2CL + CL", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.3e+14, 'cm^3/(mol*s)'), + n = -0.03, + Ea = (570, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 119, + label = "CHCL2 + H <=> CH2CL2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.8e+26, 'cm^3/(mol*s)'), + n = -4.82, + Ea = (3810, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 120, + label = "CHCL2 + O <=> CO + HCL + CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(407, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 121, + label = "CHCL2 + CH3 <=> C2H3CL + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(-713, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 122, + label = "CH2CLCH2CL <=> C2H3CL + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.2e+13, 's^-1'), n=0, Ea=(56300, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 123, + label = "CH2CLCH2CL <=> CH2CLCH2 + CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+15, 's^-1'), n=0, Ea=(78000, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 124, + label = "CH2CLCH2CL + H <=> CH2CLCH2 + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(8525, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 125, + label = "CH2CLCH2CL + O <=> CLCH2CHCL + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(4968, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 126, + label = "CH2CLCH2CL + OH <=> CLCH2CHCL + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.2e+09, 'cm^3/(mol*s)'), n=1, Ea=(1639, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 127, + label = "CH2CLCH2CL + O2 <=> CLCH2CHCL + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.8e+06, 'cm^3/(mol*s)'), n=2, Ea=(45026, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 128, + label = "CH2CLCH2CL + CL <=> CLCH2CHCL + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(2166, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + + +entry( + index = 130, + label = "CH2CLCH2CL + CH3 <=> CLCH2CHCL + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(20000, 'cm^3/(mol*s)'), n=2, Ea=(8520, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 131, + label = "CLCH2CHCL <=> C2H3CL + CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+13, 's^-1'), n=0, Ea=(19800, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 132, + label = "C2H5CL <=> C2H4 + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+10, 's^-1'), n=1.05, Ea=(57700, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 133, + label = "C2H5CL + H <=> C2H5 + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+08, 'cm^3/(mol*s)'), n=1.46, Ea=(8110, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 134, + label = "C2H5CL + H <=> CH3CHCL + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(660000, 'cm^3/(mol*s)'), n=2.38, Ea=(5410, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 135, + label = "C2H5CL + H <=> CH2CLCH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(13000, 'cm^3/(mol*s)'), n=2.9, Ea=(6900, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 136, + label = "C2H5CL + O <=> CH3CHCL + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(6617, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 137, + label = "C2H5CL + O <=> CH2CLCH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(6617, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 138, + label = "C2H5CL + OH <=> CH3CHCL + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(52000, 'cm^3/(mol*s)'), n=2.6, Ea=(-219, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 139, + label = "C2H5CL + OH <=> CH2CLCH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(17000, 'cm^3/(mol*s)'), n=2.6, Ea=(-219, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 140, + label = "C2H5CL + CL <=> CH3CHCL + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(904, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 142, + label = "C2H5CL + CL <=> CH2CLCH2 + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(1568, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 144, + label = "C2H3CL + H <=> CH3CHCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+10, 'cm^3/(mol*s)'), n=0.86, Ea=(149, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 145, + label = "CH3CHCL + H <=> C2H3CL + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 146, + label = "CH3CHCL + O <=> C2H3CL + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 147, + label = "CH3CHCL + OH <=> C2H3CL + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 148, + label = "CH3CHCL + CL <=> C2H3CL + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + + +entry( + index = 150, + label = "C2H4 + CL <=> CH2CLCH2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.8e+10, 'cm^3/(mol*s)'), + n = 1.31, + Ea = (-1029, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 151, + label = "C2H3CL + H <=> CH2CLCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(5800, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 152, + label = "C2H3CL <=> C2H2 + HCL", + degeneracy = 1.0, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(69400, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(5.3e+16, 'cm^3/(mol*s)'), n=0, Ea=(48700, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + longDesc = +u""" + +""", +) + +entry( + index = 153, + label = "C2H3CL <=> C2H3 + CL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+38, 's^-1'), n=-7.13, Ea=(96370, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 154, + label = "C2H3CL + H <=> C2H3 + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(15000, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 155, + label = "C2H3CL + H <=> C2H4 + CL", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.6e+13, 'cm^3/(mol*s)'), + n = -0.02, + Ea = (5840, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" + +""", +) + +entry( + index = 156, + label = "C2H3CL + O <=> CHCLCH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+09, 'cm^3/(mol*s)'), n=0.87, Ea=(874, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 157, + label = "C2H3CL + OH <=> CHCLCH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+07, 'cm^3/(mol*s)'), n=2, Ea=(6300, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + +entry( + index = 158, + label = "C2H3CL + CL <=> CHCLCH + HCL", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(13300, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) + + +entry( + index = 160, + label = "C2H2 + CL <=> CHCLCH", + degeneracy = 1.0, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(4.8e+16, 'cm^3/(mol*s)'), n=-1.04, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.9e+23, 'cm^6/(mol^2*s)'), + n = -2.09, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" + +""", +) + +entry( + index = 161, + label = "CHCLCH + O2 <=> CH2O + CLCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12, 'cm^3/(mol*s)'), n=0, Ea=(-330, 'cal/mol'), T0=(1, 'K')), + longDesc = +u""" + +""", +) From 1bf579a331a89e423d729ddff676aa5e002f8001 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:37:34 -0400 Subject: [PATCH 41/45] Added NIST_Fluorine kinetic models --- .../NIST_Fluorine/CH2F2/full/dictionary.txt | 389 + .../NIST_Fluorine/CH2F2/full/reactions.py | 1993 ++++ .../NIST_Fluorine/CH2F2/seed/dictionary.txt | 389 + .../NIST_Fluorine/CH2F2/seed/reactions.py | 1280 +++ .../NIST_Fluorine/full/dictionary.txt | 826 ++ .../libraries/NIST_Fluorine/full/reactions.py | 7998 +++++++++++++++++ .../NIST_Fluorine/seed/dictionary.txt | 826 ++ .../libraries/NIST_Fluorine/seed/reactions.py | 4443 +++++++++ 8 files changed, 18144 insertions(+) create mode 100644 input/kinetics/libraries/NIST_Fluorine/CH2F2/full/dictionary.txt create mode 100644 input/kinetics/libraries/NIST_Fluorine/CH2F2/full/reactions.py create mode 100644 input/kinetics/libraries/NIST_Fluorine/CH2F2/seed/dictionary.txt create mode 100644 input/kinetics/libraries/NIST_Fluorine/CH2F2/seed/reactions.py create mode 100644 input/kinetics/libraries/NIST_Fluorine/full/dictionary.txt create mode 100644 input/kinetics/libraries/NIST_Fluorine/full/reactions.py create mode 100644 input/kinetics/libraries/NIST_Fluorine/seed/dictionary.txt create mode 100644 input/kinetics/libraries/NIST_Fluorine/seed/reactions.py diff --git a/input/kinetics/libraries/NIST_Fluorine/CH2F2/full/dictionary.txt b/input/kinetics/libraries/NIST_Fluorine/CH2F2/full/dictionary.txt new file mode 100644 index 0000000000..9b4024b961 --- /dev/null +++ b/input/kinetics/libraries/NIST_Fluorine/CH2F2/full/dictionary.txt @@ -0,0 +1,389 @@ +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CO2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +F +multiplicity 2 +1 F u1 p3 c0 + +HF +1 F u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH2O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +HCO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +CH +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HCCO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +CH2CO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH3O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2CHO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CHF2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +CHF +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +CF2O +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} + +CHFO +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CF2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p1 c0 {1,S} {2,S} + +CFO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u1 p0 c0 {1,S} {2,D} + +CF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p1 c0 {1,S} + +C2HF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +CHFCHF(Z) +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CH2F +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH3-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CH2CHF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH3-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CHF2-CH2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u1 p0 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CH2CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH2F-CH2 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CHFCF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +CH2F-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CHF2-CHF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CHF2-CF2 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +CF2CF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} + +CF3-CHF +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} + +CH2F-CF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CHF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +C2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} + +CFCO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} + +CF3O +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u1 p2 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CHF2-CF3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {6,S} + +CF3-CF2 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} + +CF3-CF3 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} + diff --git a/input/kinetics/libraries/NIST_Fluorine/CH2F2/full/reactions.py b/input/kinetics/libraries/NIST_Fluorine/CH2F2/full/reactions.py new file mode 100644 index 0000000000..dabc06b0ae --- /dev/null +++ b/input/kinetics/libraries/NIST_Fluorine/CH2F2/full/reactions.py @@ -0,0 +1,1993 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CH2F2" +shortDesc = "R32 CH2F2 NIST mech" +longDesc = """ +Valeri I. Babushok, Michael J. Hegetschweiler, Gregory T. Linteris, Donald R. Burgess, Jr., Jeffrey A. Manion, Robert R. Burrell, Michael J. Hegetschweiler +Obtained via email from Donald R. Burgess, Jr. +Model for HFC combustion of refrigerants R32, R152a, R134a, R125, and R116 +""" +autoGenerated=False +entry( + index = 0, + label = "O2 + H <=> OH + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+16,'cm^3/(mol*s)'), n=-0.67, Ea=(17041,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is O2 + H <=> OH + O""", +) + +entry( + index = 1, + label = "H2 + O <=> OH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(38700,'cm^3/(mol*s)'), n=2.7, Ea=(6260,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2 + O <=> OH + H""", +) + +entry( + index = 2, + label = "H2 + OH <=> H2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2 + OH <=> H2O + H""", +) + +entry( + index = 3, + label = "OH + OH <=> H2O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(35700,'cm^3/(mol*s)'), n=2.4, Ea=(-2110,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OH + OH <=> H2O + O""", +) + +entry( + index = 4, + label = "O2 + H <=> HO2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.12e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.33e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 11.89, 'O=C=O': 2.18, '[C-]#[O+]': 1.09, '[O][O]': 0.85}), + shortDesc = """The chemkin file reaction is O2 + H <=> HO2""", +) + +entry( + index = 5, + label = "OH + H <=> H2O", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.2e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 3.65, '[H][H]': 0.73}), + shortDesc = """The chemkin file reaction is OH + H <=> H2O""", +) + +entry( + index = 6, + label = "H + H <=> H2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O': 0.0, 'O=C=O': 0.0, '[H][H]': 0.0}), + shortDesc = """The chemkin file reaction is H + H <=> H2""", +) + +entry( + index = 7, + label = "H + H + H2 <=> H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + H + H2 <=> H2 + H2""", +) + +entry( + index = 8, + label = "H + H + H2O <=> H2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + H + H2O <=> H2 + H2O""", +) + +entry( + index = 9, + label = "H + H + CO2 <=> H2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", +) + +entry( + index = 10, + label = "H2O2 + H <=> H2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+07,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2O2 + H <=> H2 + HO2""", +) + +entry( + index = 11, + label = "H2O2 + H <=> H2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2O2 + H <=> H2O + OH""", +) + +entry( + index = 12, + label = "O + O <=> O2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O': 15.4, 'O=C=O': 3.6, '[C-]#[O+]': 1.75, '[H][H]': 2.4}), + shortDesc = """The chemkin file reaction is O + O <=> O2""", +) + +entry( + index = 13, + label = "O + H <=> OH", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is O + H <=> OH""", +) + +entry( + index = 14, + label = "HO2 + H <=> H2O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + H <=> H2O + O""", +) + +entry( + index = 15, + label = "HO2 + H <=> O2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.48e+13,'cm^3/(mol*s)'), n=0, Ea=(1068,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + H <=> O2 + H2""", +) + +entry( + index = 16, + label = "HO2 + H <=> OH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.4e+13,'cm^3/(mol*s)'), n=0, Ea=(635,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + H <=> OH + OH""", +) + +entry( + index = 17, + label = "HO2 + O <=> O2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + O <=> O2 + OH""", +) + +entry( + index = 18, + label = "H2O2 + O <=> HO2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2O2 + O <=> HO2 + OH""", +) + +entry( + index = 19, + label = "HO2 + OH <=> O2 + H2O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(17330,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is HO2 + OH <=> O2 + H2O""", +) + +entry( + index = 20, + label = "HO2 + HO2 <=> O2 + H2O2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", +) + +entry( + index = 21, + label = "H2O2 + OH <=> H2O + HO2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+18,'cm^3/(mol*s)'), n=0, Ea=(29410,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is H2O2 + OH <=> H2O + HO2""", +) + +entry( + index = 22, + label = "OH + OH <=> H2O2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(7.4e+13,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.3e+18,'cm^6/(mol^2*s)'), n=-0.9, Ea=(-1700,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is OH + OH <=> H2O2""", +) + +entry( + index = 23, + label = "H2 + F <=> H + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2 + F <=> H + HF""", +) + +entry( + index = 24, + label = "H2O + F <=> OH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2O + F <=> OH + HF""", +) + +entry( + index = 25, + label = "OH + F <=> O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OH + F <=> O + HF""", +) + +entry( + index = 26, + label = "HO2 + F <=> O2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + F <=> O2 + HF""", +) + +entry( + index = 27, + label = "CH3 + H <=> CH4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.39e+16,'cm^3/(mol*s)'), n=-0.53, Ea=(536,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.62e+33,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 3.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + H <=> CH4""", +) + +entry( + index = 28, + label = "CH4 + H <=> CH3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10840,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + H <=> CH3 + H2""", +) + +entry( + index = 29, + label = "CH4 + O <=> CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + O <=> CH3 + OH""", +) + +entry( + index = 30, + label = "CH4 + OH <=> CH3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3120,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + OH <=> CH3 + H2O""", +) + +entry( + index = 31, + label = "CH3 + HO2 <=> CH4 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH4 + O2""", +) + +entry( + index = 32, + label = "CH2O + CH3 <=> HCO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CH3 <=> HCO + CH4""", +) + +entry( + index = 33, + label = "HCO + CH3 <=> CO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CH3 <=> CO + CH4""", +) + +entry( + index = 34, + label = "CH3 + O2 <=> CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.31e+12,'cm^3/(mol*s)'), n=0, Ea=(20315,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + O2 <=> CH2O + OH""", +) + +entry( + index = 35, + label = "CH3 + O <=> CH2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.06e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + O <=> CH2O + H""", +) + +entry( + index = 36, + label = "CH3 + O => CO + H2 + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3.37e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + O => CO + H2 + H""", +) + +entry( + index = 37, + label = "CH3 + OH => CH2O + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(8e+09,'cm^3/(mol*s)'), n=0.5, Ea=(-1755,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + OH => CH2O + H2""", +) + +entry( + index = 38, + label = "CH + O2 <=> HCO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.71e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + O2 <=> HCO + O""", +) + +entry( + index = 39, + label = "CH + H2O <=> CH2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + H2O <=> CH2O + H""", +) + +entry( + index = 40, + label = "CH + CO2 <=> CO + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=0, Ea=(15792,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + CO2 <=> CO + HCO""", +) + +entry( + index = 41, + label = "CH + O <=> CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + O <=> CO + H""", +) + +entry( + index = 42, + label = "CH + OH <=> HCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + OH <=> HCO + H""", +) + +entry( + index = 43, + label = "C2H2 + O <=> HCCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.35e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + O <=> HCCO + H""", +) + +entry( + index = 44, + label = "C2H2 + OH <=> CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + OH <=> CO + CH3""", +) + +entry( + index = 45, + label = "C2H2 + OH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH2CO + H""", +) + +entry( + index = 46, + label = "CH2O + H <=> HCO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.74e+07,'cm^3/(mol*s)'), n=1.9, Ea=(2742,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + H <=> HCO + H2""", +) + +entry( + index = 47, + label = "CH2O + O <=> HCO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + O <=> HCO + OH""", +) + +entry( + index = 48, + label = "CH2O + OH <=> HCO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + OH <=> HCO + H2O""", +) + +entry( + index = 49, + label = "CH2O + HO2 <=> HCO + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.6e+06,'cm^3/(mol*s)'), n=2, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + HO2 <=> HCO + H2O2""", +) + +entry( + index = 50, + label = "CO + H2 <=> CH2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CO + H2 <=> CH2O""", +) + +entry( + index = 51, + label = "CH2O + O2 <=> HCO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + O2 <=> HCO + HO2""", +) + +entry( + index = 52, + label = "HCO + O2 <=> CO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.35e+13,'cm^3/(mol*s)'), n=0, Ea=(400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + O2 <=> CO + HO2""", +) + +entry( + index = 53, + label = "HCO + H2O <=> CO + H + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + H2O <=> CO + H + H2O""", +) + +entry( + index = 54, + label = "HCO <=> CO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.87e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 0.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is HCO <=> CO + H""", +) + +entry( + index = 55, + label = "HCO + O <=> CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + O <=> CO + OH""", +) + +entry( + index = 56, + label = "HCO + O <=> CO2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + O <=> CO2 + H""", +) + +entry( + index = 57, + label = "HCO + OH <=> CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + OH <=> CO + H2O""", +) + +entry( + index = 58, + label = "HCO + H <=> CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.34e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + H <=> CO + H2""", +) + +entry( + index = 59, + label = "HCO + H <=> CH2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.47e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(275,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is HCO + H <=> CH2O""", +) + +entry( + index = 60, + label = "CO + OH <=> CO2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.76e+07,'cm^3/(mol*s)'), n=1.23, Ea=(70,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CO + OH <=> CO2 + H""", +) + +entry( + index = 61, + label = "CO + HO2 <=> CO2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(23600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CO + HO2 <=> CO2 + OH""", +) + +entry( + index = 62, + label = "CO + O2 <=> CO2 + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(47800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CO + O2 <=> CO2 + O""", +) + +entry( + index = 63, + label = "CO + O <=> CO2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(2385,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.02e+14,'cm^6/(mol^2*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 3.5, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[O][O]': 6.0}), + shortDesc = """The chemkin file reaction is CO + O <=> CO2""", +) + +entry( + index = 64, + label = "CH3O + O2 <=> CH2O + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3530,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + O2 <=> CH2O + HO2""", +) + +entry( + index = 65, + label = "CH3O + H <=> CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-110,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH3 + OH""", +) + +entry( + index = 66, + label = "CH3O + H <=> CH2O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH2O + H2""", +) + +entry( + index = 67, + label = "CH3 + O2 <=> CH3O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.56e+13,'cm^3/(mol*s)'), n=0, Ea=(30480,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + O2 <=> CH3O + O""", +) + +entry( + index = 68, + label = "CH3 + HO2 <=> CH3O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.78e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH3O + OH""", +) + +entry( + index = 69, + label = "CH2O + H <=> CH3O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.45, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2O + H <=> CH3O""", +) + +entry( + index = 70, + label = "CH2CO + H <=> HCCO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + H <=> HCCO + H2""", +) + +entry( + index = 71, + label = "CH2CO + H <=> CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + H <=> CO + CH3""", +) + +entry( + index = 72, + label = "CH2CO + O <=> HCCO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + O <=> HCCO + OH""", +) + +entry( + index = 73, + label = "CH2CO + OH <=> HCCO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + OH <=> HCCO + H2O""", +) + +entry( + index = 74, + label = "HCCO + O2 <=> CO + CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + O2 <=> CO + CO + OH""", +) + +entry( + index = 75, + label = "HCCO + O <=> CO + CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + O <=> CO + CO + H""", +) + +entry( + index = 76, + label = "HCCO + HCCO <=> CO + CO + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + HCCO <=> CO + CO + C2H2""", +) + +entry( + index = 77, + label = "CH2CO + H <=> CH2CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.87e+11,'cm^3/(mol*s)'), n=0.42, Ea=(-1755,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.01e+42,'cm^6/(mol^2*s)'), n=-7.63, Ea=(3854,'cal/mol'), T0=(1,'K')), alpha=0.465, T3=(201,'K'), T1=(1773,'K'), T2=(5333,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2CO + H <=> CH2CHO""", +) + +entry( + index = 78, + label = "CH2CHO + O2 <=> CH2O + CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.81e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> CH2O + CO + OH""", +) + +entry( + index = 79, + label = "CH2CHO + O2 => HCO + HCO + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + O2 => HCO + HCO + OH""", +) + +entry( + index = 80, + label = "CH2CHO + H <=> HCO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + H <=> HCO + CH3""", +) + +entry( + index = 81, + label = "CH2CHO + H <=> CH2CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH2CO + H2""", +) + +entry( + index = 82, + label = "CH2CHO + OH <=> CH2CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + OH <=> CH2CO + H2O""", +) + +entry( + index = 83, + label = "CH2F2 + H <=> CHF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.49e+14,'cm^3/(mol*s)'), n=0, Ea=(14945,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + H <=> CHF2 + H2""", +) + +entry( + index = 84, + label = "CH2F2 + O <=> CHF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.86e+14,'cm^3/(mol*s)'), n=0, Ea=(13461,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + O <=> CHF2 + OH""", +) + +entry( + index = 85, + label = "CH2F2 + OH <=> CHF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.68e+13,'cm^3/(mol*s)'), n=0, Ea=(7192,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + OH <=> CHF2 + H2O""", +) + +entry( + index = 86, + label = "CH2F2 + F <=> CHF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.13e+14,'cm^3/(mol*s)'), n=0, Ea=(4647,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + F <=> CHF2 + HF""", +) + +entry( + index = 87, + label = "CH2F2 <=> CHF + HF", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.25e+15,'s^-1'), n=0, Ea=(81800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.8e+17,'cm^3/(mol*s)'), n=0, Ea=(62600,'cal/mol'), T0=(1,'K')), alpha=0.08, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2F2 <=> CHF + HF""", +) + +entry( + index = 88, + label = "CHF2 + O2 <=> CF2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.46e+10,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + O2 <=> CF2O + OH""", +) + +entry( + index = 89, + label = "CHF2 + H <=> CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H <=> CHF + HF""", +) + +entry( + index = 90, + label = "CHF2 + O <=> CF2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + O <=> CF2O + H""", +) + +entry( + index = 91, + label = "CHF2 + OH <=> CHFO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + OH <=> CHFO + HF""", +) + +entry( + index = 92, + label = "CHF2 + F <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + F <=> CF2 + HF""", +) + +entry( + index = 93, + label = "CHF2 + HO2 <=> CH2F2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.26e+13,'cm^3/(mol*s)'), n=0, Ea=(4990,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + HO2 <=> CH2F2 + O2""", +) + +entry( + index = 94, + label = "CHF + O2 <=> CHFO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.37e+13,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + O2 <=> CHFO + O""", +) + +entry( + index = 95, + label = "CHF + H2O <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + H2O <=> CH2O + HF""", +) + +entry( + index = 96, + label = "CHF + H <=> CH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.95e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + H <=> CH + HF""", +) + +entry( + index = 97, + label = "CHF + O <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + O <=> CO + HF""", +) + +entry( + index = 98, + label = "CHF + OH <=> CHFO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + OH <=> CHFO + H""", +) + +entry( + index = 99, + label = "CHF + OH <=> HCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + OH <=> HCO + HF""", +) + +entry( + index = 100, + label = "CF2 + O2 <=> CF2O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.67e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + O2 <=> CF2O + O""", +) + +entry( + index = 101, + label = "CF2 + H2O <=> CHFO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + H2O <=> CHFO + HF""", +) + +entry( + index = 102, + label = "CF2 + O <=> CFO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + O <=> CFO + F""", +) + +entry( + index = 103, + label = "CF2 + OH <=> CF2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + OH <=> CF2O + H""", +) + +entry( + index = 104, + label = "CF2 + OH <=> CFO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + OH <=> CFO + HF""", +) + +entry( + index = 105, + label = "CHFO <=> CO + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CHFO <=> CO + HF""", +) + +entry( + index = 106, + label = "CHFO + H <=> CFO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFO + H <=> CFO + H2""", +) + +entry( + index = 107, + label = "CHFO + O <=> CFO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFO + O <=> CFO + OH""", +) + +entry( + index = 108, + label = "CHFO + OH <=> CFO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.83e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFO + OH <=> CFO + H2O""", +) + +entry( + index = 109, + label = "CHFO + F <=> CFO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFO + F <=> CFO + HF""", +) + +entry( + index = 110, + label = "CFO + F <=> CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFO + F <=> CF2O""", +) + +entry( + index = 111, + label = "CF2O + H <=> CFO + HF", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF2O + H <=> CFO + HF""", +) + +entry( + index = 112, + label = "CO + F <=> CFO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 18.0}), + shortDesc = """The chemkin file reaction is CO + F <=> CFO""", +) + +entry( + index = 113, + label = "CFO + O <=> CO2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFO + O <=> CO2 + F""", +) + +entry( + index = 114, + label = "CFO + OH <=> CO2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFO + OH <=> CO2 + HF""", +) + +entry( + index = 115, + label = "CFO + H <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFO + H <=> CO + HF""", +) + +entry( + index = 116, + label = "CHF + H <=> CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + H <=> CF + H2""", +) + +entry( + index = 117, + label = "CHF + F <=> CF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + F <=> CF + HF""", +) + +entry( + index = 118, + label = "CF2 + H <=> CF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + H <=> CF + HF""", +) + +entry( + index = 119, + label = "CF + O2 <=> CFO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + O2 <=> CFO + O""", +) + +entry( + index = 120, + label = "CF + H2O <=> CHFO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + H2O <=> CHFO + H""", +) + +entry( + index = 121, + label = "CF + O <=> CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + O <=> CO + F""", +) + +entry( + index = 122, + label = "CF + OH <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + OH <=> CO + HF""", +) + +entry( + index = 123, + label = "CHF + CHF <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(-5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CHF <=> C2HF + HF""", +) + +entry( + index = 124, + label = "C2HF + O <=> CO + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + O <=> CO + CHF""", +) + +entry( + index = 125, + label = "CH2F2 + CHF <=> CHFCHF(Z) + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CHFCHF(Z) + HF""", +) + +entry( + index = 126, + label = "CHFCHF(Z) + O <=> CH2F + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCHF(Z) + O <=> CH2F + CFO""", +) + +entry( + index = 127, + label = "CH2F + O2 <=> CHFO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.25e+11,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + O2 <=> CHFO + OH""", +) + +entry( + index = 128, + label = "CH2F + O <=> CHFO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + O <=> CHFO + H""", +) + +entry( + index = 129, + label = "CH2F + OH <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + OH <=> CH2O + HF""", +) + +entry( + index = 130, + label = "CH2F + F <=> CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + F <=> CHF + HF""", +) + +entry( + index = 131, + label = "CH3-CHF2 <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = PDepArrhenius(pressures=([1,2,3],'atm'), arrhenius=[Arrhenius(A=(1.6e+14,'s^-1'), n=0, Ea=(63800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(64700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+14,'s^-1'), n=0, Ea=(65100,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH3-CHF2 <=> CH2CHF + HF""", +) + +entry( + index = 132, + label = "CH2CHF <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = PDepArrhenius(pressures=([1,2,3],'atm'), arrhenius=[Arrhenius(A=(7.7e+13,'s^-1'), n=0, Ea=(71300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+14,'s^-1'), n=0, Ea=(72200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+14,'s^-1'), n=0, Ea=(72700,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2CHF <=> C2H2 + HF""", +) + +entry( + index = 133, + label = "CH3 + CHF2 <=> CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.35e+08,'cm^3/(mol*s)'), n=0, Ea=(-9614,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH3-CHF2""", +) + +entry( + index = 134, + label = "CH3-CHF2 + H <=> CH3-CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.79e+14,'cm^3/(mol*s)'), n=0, Ea=(19100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CH3-CF2 + H2""", +) + +entry( + index = 135, + label = "CH3-CHF2 + H <=> CHF2-CH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.17e+13,'cm^3/(mol*s)'), n=0, Ea=(15200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CHF2-CH2 + H2""", +) + +entry( + index = 136, + label = "CH3-CHF2 + O <=> CH3-CF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.17e+14,'cm^3/(mol*s)'), n=0, Ea=(16100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CH3-CF2 + OH""", +) + +entry( + index = 137, + label = "CH3-CHF2 + O <=> CHF2-CH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.38e+14,'cm^3/(mol*s)'), n=0, Ea=(18600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CHF2-CH2 + OH""", +) + +entry( + index = 138, + label = "CH3-CHF2 + F <=> CH3-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.77e+14,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CH3-CF2 + HF""", +) + +entry( + index = 139, + label = "CH3-CHF2 + F <=> CHF2-CH2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.59e+15,'cm^3/(mol*s)'), n=0, Ea=(9100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CHF2-CH2 + HF""", +) + +entry( + index = 140, + label = "CH3-CHF2 + OH <=> CHF2-CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.75e+13,'cm^3/(mol*s)'), n=0, Ea=(11700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CHF2-CH2 + H2O""", +) + +entry( + index = 141, + label = "CH3-CHF2 + OH <=> CH3-CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.79e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CH3-CF2 + H2O""", +) + +entry( + index = 142, + label = "CH3-CF2 + H <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.49e+13,'cm^3/(mol*s)'), n=0, Ea=(-1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH2CHF + HF""", +) + +entry( + index = 143, + label = "CHF2-CH2 + H <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+13,'cm^3/(mol*s)'), n=0, Ea=(-2100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH2CHF + HF""", +) + +entry( + index = 144, + label = "CH3-CF2 + H <=> CH3 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.43e+14,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", +) + +entry( + index = 145, + label = "CHF2-CH2 + H <=> CH3 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.85e+14,'cm^3/(mol*s)'), n=0, Ea=(8100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", +) + +entry( + index = 146, + label = "CHF2-CH2 + H <=> CH3-CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.73e+13,'cm^3/(mol*s)'), n=0, Ea=(15600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", +) + +entry( + index = 147, + label = "CH2CF2 + H <=> CHF2-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2CF2 + H <=> CHF2-CH2""", +) + +entry( + index = 148, + label = "CH2CF2 + H <=> CH3-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2CF2 + H <=> CH3-CF2""", +) + +entry( + index = 149, + label = "CH2CHF + H <=> CH2F-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2CHF + H <=> CH2F-CH2""", +) + +entry( + index = 150, + label = "CH2CHF + H <=> CH3-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2CHF + H <=> CH3-CHF""", +) + +entry( + index = 151, + label = "CHFCF2 + H <=> CH2F-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CHFCF2 + H <=> CH2F-CF2""", +) + +entry( + index = 152, + label = "CHFCF2 + H <=> CHF2-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CHFCF2 + H <=> CHF2-CHF""", +) + +entry( + index = 153, + label = "CH2F-CF2 + O2 <=> CHFCF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + O2 <=> CHFCF2 + HO2""", +) + +entry( + index = 154, + label = "CHF2-CHF + O2 <=> CHFCF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + O2 <=> CHFCF2 + HO2""", +) + +entry( + index = 155, + label = "CHF2-CF2 + O2 <=> CF2CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + O2 <=> CF2CF2 + HO2""", +) + +entry( + index = 156, + label = "CF3-CHF + O2 <=> CF2CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O2 <=> CF2CF2 + HO2""", +) + +entry( + index = 157, + label = "CH3-CHF + O2 <=> CH2CHF + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + O2 <=> CH2CHF + HO2""", +) + +entry( + index = 158, + label = "CH2F-CH2 + O2 <=> CH2CHF + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + O2 <=> CH2CHF + HO2""", +) + +entry( + index = 159, + label = "CH3-CF2 + O2 <=> CH2CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O2 <=> CH2CF2 + HO2""", +) + +entry( + index = 160, + label = "CHF2-CH2 + O2 <=> CH2CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O2 <=> CH2CF2 + HO2""", +) + +entry( + index = 161, + label = "CH3-CF2 + H <=> CH2CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH2CF2 + H2""", +) + +entry( + index = 162, + label = "CHF2-CH2 + H <=> CH2CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH2CF2 + H2""", +) + +entry( + index = 163, + label = "CH3-CF2 + O <=> CH2CF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CH2CF2 + OH""", +) + +entry( + index = 164, + label = "CHF2-CH2 + O <=> CH2CF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CH2CF2 + OH""", +) + +entry( + index = 165, + label = "CH3-CF2 + F <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + F <=> CH2CF2 + HF""", +) + +entry( + index = 166, + label = "CHF2-CH2 + F <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + F <=> CH2CF2 + HF""", +) + +entry( + index = 167, + label = "CH3-CF2 + O2 => CF2O + CH3 + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O2 => CF2O + CH3 + O""", +) + +entry( + index = 168, + label = "CHF2-CH2 + O2 => CH2O + CHF2 + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O2 => CH2O + CHF2 + O""", +) + +entry( + index = 169, + label = "CH3-CHF + O2 => CHFO + CH3 + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + O2 => CHFO + CH3 + O""", +) + +entry( + index = 170, + label = "CH2F-CH2 + O2 => CH2O + CH2F + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + O2 => CH2O + CH2F + O""", +) + +entry( + index = 171, + label = "CF3-CHF + O2 => CHFO + CF3 + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O2 => CHFO + CF3 + O""", +) + +entry( + index = 172, + label = "CH3-CF2 + O <=> CF2O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CF2O + CH3""", +) + +entry( + index = 173, + label = "CHF2-CH2 + O <=> CH2O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", +) + +entry( + index = 174, + label = "CH3-CF2 + OH <=> CH2CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + OH <=> CH2CF2 + H2O""", +) + +entry( + index = 175, + label = "CHF2-CH2 + OH <=> CH2CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + OH <=> CH2CF2 + H2O""", +) + +entry( + index = 176, + label = "CH3-CF2 + HO2 => CF2O + CH3 + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 => CF2O + CH3 + OH""", +) + +entry( + index = 177, + label = "CHF2-CH2 + HO2 => CH2O + CHF2 + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 => CH2O + CHF2 + OH""", +) + +entry( + index = 178, + label = "CH3-CHF + HO2 => CHFO + CH3 + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + HO2 => CHFO + CH3 + OH""", +) + +entry( + index = 179, + label = "CH2F-CH2 + HO2 => CH2O + CH2F + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 => CH2O + CH2F + OH""", +) + +entry( + index = 180, + label = "CF3-CHF + HO2 => CHFO + CF3 + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + HO2 => CHFO + CF3 + OH""", +) + +entry( + index = 181, + label = "CH2CF2 <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.19e+14,'s^-1'), n=0, Ea=(86400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.48e+39,'cm^3/(mol*s)'), n=-12.85, Ea=(87150,'cal/mol'), T0=(1,'K')), alpha=0.917, T3=(1192,'K'), T1=(39,'K'), T2=(6181,'K'), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2CF2 <=> C2HF + HF""", +) + +entry( + index = 182, + label = "CH2CHF + O <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.2e+13,'cm^3/(mol*s)'), n=0, Ea=(1240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHF + O <=> CH2CO + HF""", +) + +entry( + index = 183, + label = "CH2CHF + O <=> CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(1240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHF + O <=> CH2F + HCO""", +) + +entry( + index = 184, + label = "CH2CF2 + O <=> HCO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CF2 + O <=> HCO + CHF2""", +) + +entry( + index = 185, + label = "CH2CHF + F <=> CH2CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHF + F <=> CH2CF2 + H""", +) + +entry( + index = 186, + label = "CH2CHF + F <=> CHFCHF(Z) + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHF + F <=> CHFCHF(Z) + H""", +) + +entry( + index = 187, + label = "CH2CF2 + F <=> CHFCF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CF2 + F <=> CHFCF2 + H""", +) + +entry( + index = 188, + label = "CHFCHF(Z) + F <=> CHFCF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCHF(Z) + F <=> CHFCF2 + H""", +) + +entry( + index = 189, + label = "CH2F-CF3 <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'s^-1'), n=0, Ea=(62690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 <=> CHFCF2 + HF""", +) + +entry( + index = 190, + label = "CH2F-CF3 + H <=> CF3-CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(22000,'cm^3/(mol*s)'), n=2.87, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + H <=> CF3-CHF + H2""", +) + +entry( + index = 191, + label = "CH2F-CF3 + O <=> CF3-CHF + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(140,'cm^3/(mol*s)'), n=3.45, Ea=(6500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + O <=> CF3-CHF + OH""", +) + +entry( + index = 192, + label = "CH2F-CF3 + OH <=> CF3-CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5200,'cm^3/(mol*s)'), n=2.66, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + OH <=> CF3-CHF + H2O""", +) + +entry( + index = 193, + label = "CH2F-CF3 + CFO => CF3-CHF + CHFO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + CFO => CF3-CHF + CHFO""", +) + +entry( + index = 194, + label = "CH2F-CF3 + F <=> CF3-CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + F <=> CF3-CHF + HF""", +) + +entry( + index = 195, + label = "CH2F-CF3 + CF3 <=> CF3-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + CF3 <=> CF3-CHF + CHF3""", +) + +entry( + index = 196, + label = "CH2F-CF3 + CH3-CF2 <=> CF3-CHF + CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + CH3-CF2 <=> CF3-CHF + CH3-CHF2""", +) + +entry( + index = 197, + label = "CH2F-CF3 + CHF2-CH2 <=> CF3-CHF + CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + CHF2-CH2 <=> CF3-CHF + CH3-CHF2""", +) + +entry( + index = 198, + label = "CH2F + CF3 <=> CH2F-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.24e+12,'cm^3/(mol*s)'), n=0, Ea=(-4217,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CF3 <=> CH2F-CF3""", +) + +entry( + index = 199, + label = "CHF2 + CF3 <=> CF2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CF2CF2 + HF""", +) + +entry( + index = 200, + label = "CF3-CHF <=> CHFCF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+19,'cm^3/(mol*s)'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCF': 2.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3-CHF <=> CHFCF2 + F""", +) + +entry( + index = 201, + label = "CF3-CHF + H <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CHFCF2 + HF""", +) + +entry( + index = 202, + label = "CF3-CHF + H <=> CF3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", +) + +entry( + index = 203, + label = "CF3-CHF + O <=> CF3 + CHFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O <=> CF3 + CHFO""", +) + +entry( + index = 204, + label = "CF3-CHF + F <=> CF2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + F <=> CF2CF2 + HF""", +) + +entry( + index = 205, + label = "CF3-CHF + HO2 <=> CH2F-CF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + HO2 <=> CH2F-CF3 + O2""", +) + +entry( + index = 206, + label = "CHFCF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+15,'cm^3/(mol*s)'), n=1, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHFCF2 <=> C2F2 + HF""", +) + +entry( + index = 207, + label = "CHFCF2 + O <=> CHF2 + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCF2 + O <=> CHF2 + CFO""", +) + +entry( + index = 208, + label = "CHFCF2 + O <=> CHF + CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(800000,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCF2 + O <=> CHF + CF2O""", +) + +entry( + index = 209, + label = "CHFCF2 + O <=> CF2 + CHFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(800000,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCF2 + O <=> CF2 + CHFO""", +) + +entry( + index = 210, + label = "CHFCF2 + F <=> CF2CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.25e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCF2 + F <=> CF2CF2 + H""", +) + +entry( + index = 211, + label = "CHF + CF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", +) + +entry( + index = 212, + label = "CF2CF2 <=> CF2 + CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(68070,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF2CF2 <=> CF2 + CF2""", +) + +entry( + index = 213, + label = "CF2CF2 + H <=> CHF2-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF2CF2 + H <=> CHF2-CF2""", +) + +entry( + index = 214, + label = "CF2CF2 + O <=> CF2 + CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.01e+08,'cm^3/(mol*s)'), n=1.48, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2CF2 + O <=> CF2 + CF2O""", +) + +entry( + index = 215, + label = "C2F2 + O <=> CFCO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2F2 + O <=> CFCO + F""", +) + +entry( + index = 216, + label = "CFCO + H <=> CHF + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFCO + H <=> CHF + CO""", +) + +entry( + index = 217, + label = "CFCO + O <=> CFO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFCO + O <=> CFO + CO""", +) + +entry( + index = 218, + label = "CFCO + F <=> CF2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFCO + F <=> CF2 + CO""", +) + +entry( + index = 219, + label = "CF3 <=> CF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF3 <=> CF2 + F""", +) + +entry( + index = 220, + label = "CF3 + O2 <=> CF3O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + O2 <=> CF3O + O""", +) + +entry( + index = 221, + label = "CF3 + H <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.34e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + H <=> CF2 + HF""", +) + +entry( + index = 222, + label = "CF3 + O <=> CF2O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + O <=> CF2O + F""", +) + +entry( + index = 223, + label = "CF3 + OH <=> CF2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + OH <=> CF2O + HF""", +) + +entry( + index = 224, + label = "CF3 + HO2 <=> CHF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CHF3 + O2""", +) + +entry( + index = 225, + label = "CF3 + HO2 <=> CF3O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CF3O + OH""", +) + +entry( + index = 226, + label = "CHF3 <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.25e+15,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.14e+15,'cm^3/(mol*s)'), n=0, Ea=(53500,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF3 <=> CF2 + HF""", +) + +entry( + index = 227, + label = "CHF3 + H <=> CF3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(17316,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + H <=> CF3 + H2""", +) + +entry( + index = 228, + label = "CHF3 + O <=> CF3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.19e+14,'cm^3/(mol*s)'), n=0, Ea=(17146,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + O <=> CF3 + OH""", +) + +entry( + index = 229, + label = "CHF3 + OH <=> CF3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.64e+13,'cm^3/(mol*s)'), n=0, Ea=(8640,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + OH <=> CF3 + H2O""", +) + +entry( + index = 230, + label = "CHF3 + F <=> CF3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.17e+14,'cm^3/(mol*s)'), n=0, Ea=(6903,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + F <=> CF3 + HF""", +) + +entry( + index = 231, + label = "CF3O <=> CF2O + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CF3O <=> CF2O + F""", +) + +entry( + index = 232, + label = "CF3O + CO <=> CO2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", +) + +entry( + index = 233, + label = "CF3O + H2O => CF2O + HF + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5.13e+07,'cm^3/(mol*s)'), n=1.4, Ea=(6220,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + H2O => CF2O + HF + OH""", +) + +entry( + index = 234, + label = "CHF2-CF3 <=> CF2CF2 + HF", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.5e+14,'s^-1'), n=0, Ea=(85040,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+14,'s^-1'), n=0, Ea=(92970,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CHF2-CF3 <=> CF2CF2 + HF""", +) + +entry( + index = 235, + label = "CHF2-CF3 <=> CHF2 + CF3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.53e+17,'s^-1'), n=0, Ea=(97470,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.22e+18,'cm^3/(mol*s)'), n=0, Ea=(53538,'cal/mol'), T0=(1,'K')), alpha=0.04, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF2-CF3 <=> CHF2 + CF3""", +) + +entry( + index = 236, + label = "CHF2-CF3 + H <=> CF3-CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + H <=> CF3-CF2 + H2""", +) + +entry( + index = 237, + label = "CHF2-CF3 + O <=> CF3-CF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(12700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + O <=> CF3-CF2 + OH""", +) + +entry( + index = 238, + label = "CHF2-CF3 + OH <=> CF3-CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + OH <=> CF3-CF2 + H2O""", +) + +entry( + index = 239, + label = "CHF2-CF3 + F <=> CF3-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7110,'cm^3/(mol*s)'), n=2.72, Ea=(-910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + F <=> CF3-CF2 + HF""", +) + +entry( + index = 240, + label = "CF3-CF2 + O2 => CF3 + CF2O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2O + O""", +) + +entry( + index = 241, + label = "CF3-CF2 + O <=> CF2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O <=> CF2O + CF3""", +) + +entry( + index = 242, + label = "CF3-CF2 + F <=> CF3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", +) + +entry( + index = 243, + label = "CF3-CF2 + HO2 => CF2O + CF3 + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 => CF2O + CF3 + OH""", +) + +entry( + index = 244, + label = "CF3 + CF3 <=> CF3-CF3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", +) + diff --git a/input/kinetics/libraries/NIST_Fluorine/CH2F2/seed/dictionary.txt b/input/kinetics/libraries/NIST_Fluorine/CH2F2/seed/dictionary.txt new file mode 100644 index 0000000000..9b4024b961 --- /dev/null +++ b/input/kinetics/libraries/NIST_Fluorine/CH2F2/seed/dictionary.txt @@ -0,0 +1,389 @@ +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CO2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +F +multiplicity 2 +1 F u1 p3 c0 + +HF +1 F u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH2O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +HCO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +CH +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HCCO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +CH2CO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH3O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2CHO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CHF2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +CHF +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +CF2O +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} + +CHFO +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CF2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p1 c0 {1,S} {2,S} + +CFO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u1 p0 c0 {1,S} {2,D} + +CF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p1 c0 {1,S} + +C2HF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +CHFCHF(Z) +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CH2F +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH3-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CH2CHF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH3-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CHF2-CH2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u1 p0 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CH2CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH2F-CH2 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CHFCF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +CH2F-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CHF2-CHF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CHF2-CF2 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +CF2CF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} + +CF3-CHF +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} + +CH2F-CF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CHF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +C2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} + +CFCO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} + +CF3O +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u1 p2 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CHF2-CF3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {6,S} + +CF3-CF2 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} + +CF3-CF3 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} + diff --git a/input/kinetics/libraries/NIST_Fluorine/CH2F2/seed/reactions.py b/input/kinetics/libraries/NIST_Fluorine/CH2F2/seed/reactions.py new file mode 100644 index 0000000000..50ffab6df6 --- /dev/null +++ b/input/kinetics/libraries/NIST_Fluorine/CH2F2/seed/reactions.py @@ -0,0 +1,1280 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CH2F2" +shortDesc = u"R32 CH2F2 NIST mech seed" +longDesc = u""" +Valeri I. Babushok, Michael J. Hegetschweiler, Gregory T. Linteris, Donald R. Burgess, Jr., Jeffrey A. Manion, Robert R. Burrell, Michael J. Hegetschweiler +Obtained via email from Donald R. Burgess, Jr. +Model for HFC combustion of refrigerants R32, R152a, R134a, R125, and R116 +""" +autoGenerated=False +entry( + index = 0, + label = "O2 + H <=> OH + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+16,'cm^3/(mol*s)'), n=-0.67, Ea=(17041,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O2 + H <=> OH + O""", +) + +entry( + index = 1, + label = "O2 + H <=> HO2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.12e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.33e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'O=C=O': 2.18, 'F': 2.0, 'O': 11.89, 'CC(F)F': 2.0, '[O][O]': 0.85, 'FCF': 2.0, '[C-]#[O+]': 1.09, 'FCC(F)(F)F': 2.0}), + shortDesc = u"""The chemkin file reaction is O2 + H <=> HO2""", +) + +entry( + index = 2, + label = "OH + H <=> H2O", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.2e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'O': 3.65, 'CC(F)F': 2.0, '[H][H]': 0.73, 'FCF': 2.0}), + shortDesc = u"""The chemkin file reaction is OH + H <=> H2O""", +) + +entry( + index = 3, + label = "H + H <=> H2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'[H][H]': 0.0, 'C': 2.0, 'O=C=O': 0.0, 'O': 0.0}), + shortDesc = u"""The chemkin file reaction is H + H <=> H2""", +) + +entry( + index = 4, + label = "H + H + H2 <=> H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + H + H2 <=> H2 + H2""", +) + +entry( + index = 5, + label = "H + H + H2O <=> H2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + H + H2O <=> H2 + H2O""", +) + +entry( + index = 6, + label = "H + H + CO2 <=> H2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", +) + +entry( + index = 7, + label = "H2O2 + H <=> H2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H2O2 + H <=> H2O + OH""", +) + +entry( + index = 8, + label = "O + O <=> O2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 1.75, 'C': 2.0, '[H][H]': 2.4, 'O=C=O': 3.6, 'O': 15.4}), + shortDesc = u"""The chemkin file reaction is O + O <=> O2""", +) + +entry( + index = 9, + label = "O + H <=> OH", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 1.5, 'C': 2.0, '[H][H]': 2.0, 'O=C=O': 2.0, 'O': 6.0}), + shortDesc = u"""The chemkin file reaction is O + H <=> OH""", +) + +entry( + index = 10, + label = "HO2 + H <=> H2O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HO2 + H <=> H2O + O""", +) + +entry( + index = 11, + label = "HO2 + H <=> OH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.4e+13,'cm^3/(mol*s)'), n=0, Ea=(635,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HO2 + H <=> OH + OH""", +) + +entry( + index = 12, + label = "HO2 + OH <=> O2 + H2O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(17330,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is HO2 + OH <=> O2 + H2O""", +) + +entry( + index = 13, + label = "HO2 + HO2 <=> O2 + H2O2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", +) + +entry( + index = 14, + label = "H2O2 + OH <=> H2O + HO2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+18,'cm^3/(mol*s)'), n=0, Ea=(29410,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is H2O2 + OH <=> H2O + HO2""", +) + +entry( + index = 15, + label = "OH + OH <=> H2O2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(7.4e+13,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.3e+18,'cm^6/(mol^2*s)'), n=-0.9, Ea=(-1700,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), + shortDesc = u"""The chemkin file reaction is OH + OH <=> H2O2""", +) + +entry( + index = 16, + label = "CH3 + H <=> CH4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.39e+16,'cm^3/(mol*s)'), n=-0.53, Ea=(536,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.62e+33,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 3.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), + shortDesc = u"""The chemkin file reaction is CH3 + H <=> CH4""", +) + +entry( + index = 17, + label = "CH3 + O2 <=> CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.31e+12,'cm^3/(mol*s)'), n=0, Ea=(20315,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> CH2O + OH""", +) + +entry( + index = 18, + label = "CH3 + O <=> CH2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.06e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O <=> CH2O + H""", +) + +entry( + index = 19, + label = "CH3 + O => CO + H2 + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3.37e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O => CO + H2 + H""", +) + +entry( + index = 20, + label = "CH3 + OH => CH2O + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(8e+09,'cm^3/(mol*s)'), n=0.5, Ea=(-1755,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + OH => CH2O + H2""", +) + +entry( + index = 21, + label = "CH + O2 <=> HCO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.71e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + O2 <=> HCO + O""", +) + +entry( + index = 22, + label = "CH + H2O <=> CH2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + H2O <=> CH2O + H""", +) + +entry( + index = 23, + label = "CH + CO2 <=> CO + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=0, Ea=(15792,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + CO2 <=> CO + HCO""", +) + +entry( + index = 24, + label = "CH + O <=> CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + O <=> CO + H""", +) + +entry( + index = 25, + label = "CH + OH <=> HCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + OH <=> HCO + H""", +) + +entry( + index = 26, + label = "C2H2 + O <=> HCCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.35e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H2 + O <=> HCCO + H""", +) + +entry( + index = 27, + label = "C2H2 + OH <=> CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> CO + CH3""", +) + +entry( + index = 28, + label = "C2H2 + OH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> CH2CO + H""", +) + +entry( + index = 29, + label = "CO + H2 <=> CH2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), + shortDesc = u"""The chemkin file reaction is CO + H2 <=> CH2O""", +) + +entry( + index = 30, + label = "HCO + H2O <=> CO + H + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + H2O <=> CO + H + H2O""", +) + +entry( + index = 31, + label = "HCO <=> CO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.87e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 0.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is HCO <=> CO + H""", +) + +entry( + index = 32, + label = "HCO + O <=> CO2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + O <=> CO2 + H""", +) + +entry( + index = 33, + label = "HCO + H <=> CH2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.47e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(275,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), + shortDesc = u"""The chemkin file reaction is HCO + H <=> CH2O""", +) + +entry( + index = 34, + label = "CO + OH <=> CO2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.76e+07,'cm^3/(mol*s)'), n=1.23, Ea=(70,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CO + OH <=> CO2 + H""", +) + +entry( + index = 35, + label = "CO + HO2 <=> CO2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(23600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CO + HO2 <=> CO2 + OH""", +) + +entry( + index = 36, + label = "CO + O2 <=> CO2 + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(47800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CO + O2 <=> CO2 + O""", +) + +entry( + index = 37, + label = "CO + O <=> CO2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(2385,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.02e+14,'cm^6/(mol^2*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C=O': 3.5, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, '[O][O]': 6.0, 'FCF': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CO + O <=> CO2""", +) + +entry( + index = 38, + label = "CH3O + H <=> CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-110,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3O + H <=> CH3 + OH""", +) + +entry( + index = 39, + label = "CH3 + O2 <=> CH3O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.56e+13,'cm^3/(mol*s)'), n=0, Ea=(30480,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> CH3O + O""", +) + +entry( + index = 40, + label = "CH3 + HO2 <=> CH3O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.78e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + HO2 <=> CH3O + OH""", +) + +entry( + index = 41, + label = "CH2O + H <=> CH3O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.45, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), + shortDesc = u"""The chemkin file reaction is CH2O + H <=> CH3O""", +) + +entry( + index = 42, + label = "CH2CO + H <=> CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + H <=> CO + CH3""", +) + +entry( + index = 43, + label = "HCCO + O2 <=> CO + CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> CO + CO + OH""", +) + +entry( + index = 44, + label = "HCCO + O <=> CO + CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCCO + O <=> CO + CO + H""", +) + +entry( + index = 45, + label = "HCCO + HCCO <=> CO + CO + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCCO + HCCO <=> CO + CO + C2H2""", +) + +entry( + index = 46, + label = "CH2CO + H <=> CH2CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.87e+11,'cm^3/(mol*s)'), n=0.42, Ea=(-1755,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.01e+42,'cm^6/(mol^2*s)'), n=-7.63, Ea=(3854,'cal/mol'), T0=(1,'K')), alpha=0.465, T3=(201,'K'), T1=(1773,'K'), T2=(5333,'K'), efficiencies={'[C-]#[O+]': 1.5, 'C': 2.0, '[H][H]': 2.0, 'O=C=O': 2.0, 'O': 6.0}), + shortDesc = u"""The chemkin file reaction is CH2CO + H <=> CH2CHO""", +) + +entry( + index = 47, + label = "CH2CHO + O2 <=> CH2O + CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.81e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHO + O2 <=> CH2O + CO + OH""", +) + +entry( + index = 48, + label = "CH2CHO + O2 => HCO + HCO + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHO + O2 => HCO + HCO + OH""", +) + +entry( + index = 49, + label = "CH2CHO + H <=> HCO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHO + H <=> HCO + CH3""", +) + +entry( + index = 50, + label = "CH2F2 <=> CHF + HF", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.25e+15,'s^-1'), n=0, Ea=(81800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.8e+17,'cm^3/(mol*s)'), n=0, Ea=(62600,'cal/mol'), T0=(1,'K')), alpha=0.08, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), + shortDesc = u"""The chemkin file reaction is CH2F2 <=> CHF + HF""", +) + +entry( + index = 51, + label = "CHF2 + O2 <=> CF2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.46e+10,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + O2 <=> CF2O + OH""", +) + +entry( + index = 52, + label = "CHF2 + H <=> CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + H <=> CHF + HF""", +) + +entry( + index = 53, + label = "CHF2 + O <=> CF2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + O <=> CF2O + H""", +) + +entry( + index = 54, + label = "CHF2 + OH <=> CHFO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + OH <=> CHFO + HF""", +) + +entry( + index = 55, + label = "CHF2 + F <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + F <=> CF2 + HF""", +) + +entry( + index = 56, + label = "CHF + O2 <=> CHFO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.37e+13,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + O2 <=> CHFO + O""", +) + +entry( + index = 57, + label = "CHF + H2O <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + H2O <=> CH2O + HF""", +) + +entry( + index = 58, + label = "CHF + H <=> CH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.95e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + H <=> CH + HF""", +) + +entry( + index = 59, + label = "CHF + O <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + O <=> CO + HF""", +) + +entry( + index = 60, + label = "CHF + OH <=> CHFO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + OH <=> CHFO + H""", +) + +entry( + index = 61, + label = "CHF + OH <=> HCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + OH <=> HCO + HF""", +) + +entry( + index = 62, + label = "CF2 + O2 <=> CF2O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.67e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + O2 <=> CF2O + O""", +) + +entry( + index = 63, + label = "CF2 + H2O <=> CHFO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + H2O <=> CHFO + HF""", +) + +entry( + index = 64, + label = "CF2 + O <=> CFO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + O <=> CFO + F""", +) + +entry( + index = 65, + label = "CF2 + OH <=> CF2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + OH <=> CF2O + H""", +) + +entry( + index = 66, + label = "CF2 + OH <=> CFO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + OH <=> CFO + HF""", +) + +entry( + index = 67, + label = "CHFO <=> CO + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = u"""The chemkin file reaction is CHFO <=> CO + HF""", +) + +entry( + index = 68, + label = "CF2O + H <=> CFO + HF", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CF2O + H <=> CFO + HF""", +) + +entry( + index = 69, + label = "CO + F <=> CFO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'F': 2.0, 'O': 18.0, 'FCF': 2.0, 'CC(F)F': 2.0}), + shortDesc = u"""The chemkin file reaction is CO + F <=> CFO""", +) + +entry( + index = 70, + label = "CFO + O <=> CO2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + O <=> CO2 + F""", +) + +entry( + index = 71, + label = "CFO + OH <=> CO2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + OH <=> CO2 + HF""", +) + +entry( + index = 72, + label = "CFO + H <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + H <=> CO + HF""", +) + +entry( + index = 73, + label = "CHF + H <=> CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + H <=> CF + H2""", +) + +entry( + index = 74, + label = "CHF + F <=> CF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + F <=> CF + HF""", +) + +entry( + index = 75, + label = "CF2 + H <=> CF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + H <=> CF + HF""", +) + +entry( + index = 76, + label = "CF + O2 <=> CFO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + O2 <=> CFO + O""", +) + +entry( + index = 77, + label = "CF + H2O <=> CHFO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + H2O <=> CHFO + H""", +) + +entry( + index = 78, + label = "CF + O <=> CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + O <=> CO + F""", +) + +entry( + index = 79, + label = "CF + OH <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + OH <=> CO + HF""", +) + +entry( + index = 80, + label = "CHF + CHF <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(-5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + CHF <=> C2HF + HF""", +) + +entry( + index = 81, + label = "C2HF + O <=> CO + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2HF + O <=> CO + CHF""", +) + +entry( + index = 82, + label = "CH2F2 + CHF <=> CHFCHF(Z) + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + CHF <=> CHFCHF(Z) + HF""", +) + +entry( + index = 83, + label = "CHFCHF(Z) + O <=> CH2F + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHF(Z) + O <=> CH2F + CFO""", +) + +entry( + index = 84, + label = "CH2F + O2 <=> CHFO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.25e+11,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + O2 <=> CHFO + OH""", +) + +entry( + index = 85, + label = "CH2F + O <=> CHFO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + O <=> CHFO + H""", +) + +entry( + index = 86, + label = "CH2F + OH <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + OH <=> CH2O + HF""", +) + +entry( + index = 87, + label = "CH2F + F <=> CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + F <=> CHF + HF""", +) + +entry( + index = 88, + label = "CH3-CHF2 <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = PDepArrhenius(pressures=([1,2,3],'atm'), arrhenius=[Arrhenius(A=(1.6e+14,'s^-1'), n=0, Ea=(63800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(64700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+14,'s^-1'), n=0, Ea=(65100,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 <=> CH2CHF + HF""", +) + +entry( + index = 89, + label = "CH2CHF <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = PDepArrhenius(pressures=([1,2,3],'atm'), arrhenius=[Arrhenius(A=(7.7e+13,'s^-1'), n=0, Ea=(71300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+14,'s^-1'), n=0, Ea=(72200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+14,'s^-1'), n=0, Ea=(72700,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CH2CHF <=> C2H2 + HF""", +) + +entry( + index = 90, + label = "CH3-CF2 + H <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.49e+13,'cm^3/(mol*s)'), n=0, Ea=(-1900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + H <=> CH2CHF + HF""", +) + +entry( + index = 91, + label = "CH3-CF2 + H <=> CH3 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.43e+14,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", +) + +entry( + index = 92, + label = "CHF2-CH2 + H <=> CH3 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.85e+14,'cm^3/(mol*s)'), n=0, Ea=(8100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", +) + +entry( + index = 93, + label = "CHF2-CH2 + H <=> CH3-CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.73e+13,'cm^3/(mol*s)'), n=0, Ea=(15600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", +) + +entry( + index = 94, + label = "CH2CF2 + H <=> CHF2-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O=C=O': 3.0, 'F': 2.0, 'O': 5.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 2.0}), + shortDesc = u"""The chemkin file reaction is CH2CF2 + H <=> CHF2-CH2""", +) + +entry( + index = 95, + label = "CH2CF2 + H <=> CH3-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O=C=O': 3.0, 'F': 2.0, 'O': 5.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 2.0}), + shortDesc = u"""The chemkin file reaction is CH2CF2 + H <=> CH3-CF2""", +) + +entry( + index = 96, + label = "CH2CHF + H <=> CH2F-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O=C=O': 3.0, 'F': 2.0, 'O': 5.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 2.0}), + shortDesc = u"""The chemkin file reaction is CH2CHF + H <=> CH2F-CH2""", +) + +entry( + index = 97, + label = "CH2CHF + H <=> CH3-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O=C=O': 3.0, 'F': 2.0, 'O': 5.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 2.0}), + shortDesc = u"""The chemkin file reaction is CH2CHF + H <=> CH3-CHF""", +) + +entry( + index = 98, + label = "CHFCF2 + H <=> CH2F-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = u"""The chemkin file reaction is CHFCF2 + H <=> CH2F-CF2""", +) + +entry( + index = 99, + label = "CHFCF2 + H <=> CHF2-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = u"""The chemkin file reaction is CHFCF2 + H <=> CHF2-CHF""", +) + +entry( + index = 100, + label = "CF3-CHF + O2 <=> CF2CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + O2 <=> CF2CF2 + HO2""", +) + +entry( + index = 101, + label = "CH3-CF2 + O2 => CF2O + CH3 + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + O2 => CF2O + CH3 + O""", +) + +entry( + index = 102, + label = "CHF2-CH2 + O2 => CH2O + CHF2 + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + O2 => CH2O + CHF2 + O""", +) + +entry( + index = 103, + label = "CH3-CHF + O2 => CHFO + CH3 + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + O2 => CHFO + CH3 + O""", +) + +entry( + index = 104, + label = "CH2F-CH2 + O2 => CH2O + CH2F + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + O2 => CH2O + CH2F + O""", +) + +entry( + index = 105, + label = "CF3-CHF + O2 => CHFO + CF3 + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + O2 => CHFO + CF3 + O""", +) + +entry( + index = 106, + label = "CH3-CF2 + O <=> CF2O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + O <=> CF2O + CH3""", +) + +entry( + index = 107, + label = "CHF2-CH2 + O <=> CH2O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", +) + +entry( + index = 108, + label = "CH3-CF2 + HO2 => CF2O + CH3 + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + HO2 => CF2O + CH3 + OH""", +) + +entry( + index = 109, + label = "CHF2-CH2 + HO2 => CH2O + CHF2 + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + HO2 => CH2O + CHF2 + OH""", +) + +entry( + index = 110, + label = "CH3-CHF + HO2 => CHFO + CH3 + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + HO2 => CHFO + CH3 + OH""", +) + +entry( + index = 111, + label = "CH2F-CH2 + HO2 => CH2O + CH2F + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + HO2 => CH2O + CH2F + OH""", +) + +entry( + index = 112, + label = "CF3-CHF + HO2 => CHFO + CF3 + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + HO2 => CHFO + CF3 + OH""", +) + +entry( + index = 113, + label = "CH2CF2 <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.19e+14,'s^-1'), n=0, Ea=(86400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.48e+39,'cm^3/(mol*s)'), n=-12.85, Ea=(87150,'cal/mol'), T0=(1,'K')), alpha=0.917, T3=(1192,'K'), T1=(39,'K'), T2=(6181,'K'), efficiencies={'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), + shortDesc = u"""The chemkin file reaction is CH2CF2 <=> C2HF + HF""", +) + +entry( + index = 114, + label = "CH2CHF + O <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.2e+13,'cm^3/(mol*s)'), n=0, Ea=(1240,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHF + O <=> CH2CO + HF""", +) + +entry( + index = 115, + label = "CH2CHF + O <=> CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(1240,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHF + O <=> CH2F + HCO""", +) + +entry( + index = 116, + label = "CH2CF2 + O <=> HCO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF2 + O <=> HCO + CHF2""", +) + +entry( + index = 117, + label = "CH2CHF + F <=> CH2CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHF + F <=> CH2CF2 + H""", +) + +entry( + index = 118, + label = "CH2CHF + F <=> CHFCHF(Z) + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHF + F <=> CHFCHF(Z) + H""", +) + +entry( + index = 119, + label = "CH2CF2 + F <=> CHFCF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF2 + F <=> CHFCF2 + H""", +) + +entry( + index = 120, + label = "CHFCHF(Z) + F <=> CHFCF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHF(Z) + F <=> CHFCF2 + H""", +) + +entry( + index = 121, + label = "CHF2 + CF3 <=> CF2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CF3 <=> CF2CF2 + HF""", +) + +entry( + index = 122, + label = "CF3-CHF <=> CHFCF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+19,'cm^3/(mol*s)'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 9.0, 'FCF': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CF3-CHF <=> CHFCF2 + F""", +) + +entry( + index = 123, + label = "CF3-CHF + H <=> CF3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", +) + +entry( + index = 124, + label = "CF3-CHF + O <=> CF3 + CHFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + O <=> CF3 + CHFO""", +) + +entry( + index = 125, + label = "CF3-CHF + F <=> CF2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + F <=> CF2CF2 + HF""", +) + +entry( + index = 126, + label = "CHFCF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+15,'cm^3/(mol*s)'), n=1, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CHFCF2 <=> C2F2 + HF""", +) + +entry( + index = 127, + label = "CHFCF2 + O <=> CHF2 + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CHF2 + CFO""", +) + +entry( + index = 128, + label = "CHFCF2 + O <=> CHF + CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(800000,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CHF + CF2O""", +) + +entry( + index = 129, + label = "CHFCF2 + O <=> CF2 + CHFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(800000,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CF2 + CHFO""", +) + +entry( + index = 130, + label = "CHFCF2 + F <=> CF2CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.25e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + F <=> CF2CF2 + H""", +) + +entry( + index = 131, + label = "CHF + CF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", +) + +entry( + index = 132, + label = "CF2CF2 <=> CF2 + CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(68070,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), + shortDesc = u"""The chemkin file reaction is CF2CF2 <=> CF2 + CF2""", +) + +entry( + index = 133, + label = "CF2CF2 + H <=> CHF2-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), + shortDesc = u"""The chemkin file reaction is CF2CF2 + H <=> CHF2-CF2""", +) + +entry( + index = 134, + label = "CF2CF2 + O <=> CF2 + CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.01e+08,'cm^3/(mol*s)'), n=1.48, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF2 + O <=> CF2 + CF2O""", +) + +entry( + index = 135, + label = "C2F2 + O <=> CFCO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2F2 + O <=> CFCO + F""", +) + +entry( + index = 136, + label = "CFCO + H <=> CHF + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCO + H <=> CHF + CO""", +) + +entry( + index = 137, + label = "CFCO + O <=> CFO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCO + O <=> CFO + CO""", +) + +entry( + index = 138, + label = "CFCO + F <=> CF2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCO + F <=> CF2 + CO""", +) + +entry( + index = 139, + label = "CF3 <=> CF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CF3 <=> CF2 + F""", +) + +entry( + index = 140, + label = "CF3 + O2 <=> CF3O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + O2 <=> CF3O + O""", +) + +entry( + index = 141, + label = "CF3 + H <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.34e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + H <=> CF2 + HF""", +) + +entry( + index = 142, + label = "CF3 + O <=> CF2O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + O <=> CF2O + F""", +) + +entry( + index = 143, + label = "CF3 + OH <=> CF2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + OH <=> CF2O + HF""", +) + +entry( + index = 144, + label = "CF3 + HO2 <=> CF3O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + HO2 <=> CF3O + OH""", +) + +entry( + index = 145, + label = "CHF3 <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.25e+15,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.14e+15,'cm^3/(mol*s)'), n=0, Ea=(53500,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), + shortDesc = u"""The chemkin file reaction is CHF3 <=> CF2 + HF""", +) + +entry( + index = 146, + label = "CF3O <=> CF2O + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = u"""The chemkin file reaction is CF3O <=> CF2O + F""", +) + +entry( + index = 147, + label = "CF3O + CO <=> CO2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", +) + +entry( + index = 148, + label = "CF3O + H2O => CF2O + HF + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5.13e+07,'cm^3/(mol*s)'), n=1.4, Ea=(6220,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + H2O => CF2O + HF + OH""", +) + +entry( + index = 149, + label = "CHF2-CF3 <=> CF2CF2 + HF", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.5e+14,'s^-1'), n=0, Ea=(85040,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+14,'s^-1'), n=0, Ea=(92970,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CHF2-CF3 <=> CF2CF2 + HF""", +) + +entry( + index = 150, + label = "CHF2-CF3 <=> CHF2 + CF3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.53e+17,'s^-1'), n=0, Ea=(97470,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.22e+18,'cm^3/(mol*s)'), n=0, Ea=(53538,'cal/mol'), T0=(1,'K')), alpha=0.04, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), + shortDesc = u"""The chemkin file reaction is CHF2-CF3 <=> CHF2 + CF3""", +) + +entry( + index = 151, + label = "CF3-CF2 + O2 => CF3 + CF2O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2O + O""", +) + +entry( + index = 152, + label = "CF3-CF2 + O <=> CF2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + O <=> CF2O + CF3""", +) + +entry( + index = 153, + label = "CF3-CF2 + F <=> CF3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", +) + +entry( + index = 154, + label = "CF3-CF2 + HO2 => CF2O + CF3 + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + HO2 => CF2O + CF3 + OH""", +) + +entry( + index = 155, + label = "CF3 + CF3 <=> CF3-CF3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'[C-]#[O+]': 1.5, 'C': 2.0, '[H][H]': 2.0, 'O=C=O': 2.0, 'O': 6.0}), + shortDesc = u"""The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", +) + diff --git a/input/kinetics/libraries/NIST_Fluorine/full/dictionary.txt b/input/kinetics/libraries/NIST_Fluorine/full/dictionary.txt new file mode 100644 index 0000000000..327eb7a069 --- /dev/null +++ b/input/kinetics/libraries/NIST_Fluorine/full/dictionary.txt @@ -0,0 +1,826 @@ +CF3CCH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u1 p0 c0 {4,S} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CH2(S) +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3OH +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CF3O +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u1 p2 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CH3-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CF3CCH +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {7,S} +7 H u0 p0 c0 {6,S} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CF2CF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} + +HCCOH +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +CF3-CHF +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CH2 +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CHF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CHF2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CHFO +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CHF +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +CF2CO +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,D} {4,D} + +C2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} + +CF2CH +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +CF2CF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u1 p0 c0 {3,S} {4,D} + +CF3-CH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C3H8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH2F +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH2O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH2OH +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CHF2-CHF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +HF +1 F u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CFCCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {4,S} {6,T} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C2HF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +CFCHCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {8,S} +7 C u1 p0 c0 {4,S} {6,D} +8 H u0 p0 c0 {6,S} + +CH2F-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +HCCO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +CF3CO +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,D} {5,S} + +C +1 C u0 p2 c0 + +CH2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +CH3F +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2CFCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +CF2O +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CHO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +HCO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CF3-CF2 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} + +CHFCH[Z] +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +CFCO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} + +CHFCHCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {8,S} +7 C u0 p0 c0 {4,S} {6,D} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} + +CF3COF +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {5,D} {6,S} + +CHFCF[Z] +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + +CF3COCH3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,D} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CH3O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH3-CH2F +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH2F-CH2F +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CH2CFO +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CHF2-CH2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u1 p0 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CH3-CF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CH3-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH2F-CH2 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CF3CHO +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,D} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CHF2-CHF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +F +multiplicity 2 +1 F u1 p3 c0 + +CH2F-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p1 c0 {1,S} + +CHFCF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +CH2CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CHF2-CF3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {6,S} + +CHF2-CF2 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +F2 +1 F u0 p3 c0 {2,S} +2 F u0 p3 c0 {1,S} + +CO2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +CF3-CF3 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3CO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CF4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CF2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p1 c0 {1,S} {2,S} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} + +CH2CHO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH2CHF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH3CCH2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CHFCCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +6 C u0 p0 c0 {4,S} {7,D} {8,S} +7 C u1 p0 c0 {5,S} {6,D} +8 H u0 p0 c0 {6,S} + +CHFCO +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} + +CH2F-CF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CH2F-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CH2CF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +AR +1 Ar u0 p4 c0 + +CH-CFCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 C u1 p0 c0 {6,D} {8,S} +8 H u0 p0 c0 {7,S} + +CFO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u1 p0 c0 {1,S} {2,D} + +CHFCHF[Z] +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CF3CHCH2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} + +CH2CO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/libraries/NIST_Fluorine/full/reactions.py b/input/kinetics/libraries/NIST_Fluorine/full/reactions.py new file mode 100644 index 0000000000..7cbce55e73 --- /dev/null +++ b/input/kinetics/libraries/NIST_Fluorine/full/reactions.py @@ -0,0 +1,7998 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Fluorine" +shortDesc = u"NIST HFC mech" +longDesc = u""" +Valeri I. Babushok, Michael J. Hegetschweiler, Gregory T. Linteris, Donald R. Burgess, Jr., Jeffrey A. Manion, Robert R. Burrell, Michael J. Hegetschweiler +Obtained via email from Gregory T. Linteris (NIST) at the 11th U. S. National Combustion Meeting +Model for C1-C2 Hydrofluorocarbon (HFC) combustion of refrigerants +""" +autoGenerated=False +entry( + index = 0, + label = "O + O <=> O2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.6, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 15.4, 'CF': 6.0, '[H][H]': 2.4, 'FCF': 6.0, '[C-]#[O+]': 1.75, '[Ar]': 0.83}), + shortDesc = u"""The chemkin file reaction is O + O <=> O2""", +) + +entry( + index = 1, + label = "O + H <=> OH", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is O + H <=> OH""", +) + +entry( + index = 2, + label = "O + H2 <=> H + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(38700,'cm^3/(mol*s)'), n=2.7, Ea=(6260,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + H2 <=> H + OH""", +) + +entry( + index = 3, + label = "O + HO2 <=> OH + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + HO2 <=> OH + O2""", +) + +entry( + index = 4, + label = "O + H2O2 <=> OH + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + H2O2 <=> OH + HO2""", +) + +entry( + index = 5, + label = "O + CH <=> H + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH <=> H + CO""", +) + +entry( + index = 6, + label = "O + CH2 <=> H + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH2 <=> H + HCO""", +) + +entry( + index = 7, + label = "O + CH2(S) <=> H2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH2(S) <=> H2 + CO""", +) + +entry( + index = 8, + label = "O + CH2(S) <=> H + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH2(S) <=> H + HCO""", +) + +entry( + index = 9, + label = "O + CH3 <=> H + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.06e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH3 <=> H + CH2O""", +) + +entry( + index = 10, + label = "O + CH4 <=> OH + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH4 <=> OH + CH3""", +) + +entry( + index = 11, + label = "O + CO <=> CO2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(2385,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.02e+14,'cm^6/(mol^2*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.5, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, '[O][O]': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.5}), + shortDesc = u"""The chemkin file reaction is O + CO <=> CO2""", +) + +entry( + index = 12, + label = "O + HCO <=> OH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + HCO <=> OH + CO""", +) + +entry( + index = 13, + label = "O + HCO <=> H + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + HCO <=> H + CO2""", +) + +entry( + index = 14, + label = "O + CH2O <=> OH + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH2O <=> OH + HCO""", +) + +entry( + index = 15, + label = "O + CH2OH <=> OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH2OH <=> OH + CH2O""", +) + +entry( + index = 16, + label = "O + CH3O <=> OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH3O <=> OH + CH2O""", +) + +entry( + index = 17, + label = "O + CH3OH <=> OH + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH3OH <=> OH + CH2OH""", +) + +entry( + index = 18, + label = "O + CH3OH <=> OH + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.5, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH3OH <=> OH + CH3O""", +) + +entry( + index = 19, + label = "O + C2H <=> CH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H <=> CH + CO""", +) + +entry( + index = 20, + label = "O + C2H2 <=> H + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.35e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H2 <=> H + HCCO""", +) + +entry( + index = 21, + label = "O + C2H2 <=> OH + C2H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.41, Ea=(28950,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H2 <=> OH + C2H""", +) + +entry( + index = 22, + label = "O + C2H2 <=> CO + CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.94e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H2 <=> CO + CH2""", +) + +entry( + index = 23, + label = "O + C2H3 <=> H + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H3 <=> H + CH2CO""", +) + +entry( + index = 24, + label = "O + C2H4 <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H4 <=> CH3 + HCO""", +) + +entry( + index = 25, + label = "O + C2H5 <=> CH3 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.24e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H5 <=> CH3 + CH2O""", +) + +entry( + index = 26, + label = "O + C2H6 <=> OH + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.98e+07,'cm^3/(mol*s)'), n=1.92, Ea=(5690,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H6 <=> OH + C2H5""", +) + +entry( + index = 27, + label = "O + HCCO <=> H + CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + HCCO <=> H + CO + CO""", +) + +entry( + index = 28, + label = "O + CH2CO <=> OH + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH2CO <=> OH + HCCO""", +) + +entry( + index = 29, + label = "O + CH2CO <=> CH2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH2CO <=> CH2 + CO2""", +) + +entry( + index = 30, + label = "O2 + CO <=> O + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(47800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O2 + CO <=> O + CO2""", +) + +entry( + index = 31, + label = "O2 + CH2O <=> HO2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O2 + CH2O <=> HO2 + HCO""", +) + +entry( + index = 32, + label = "H + O2 <=> HO2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.8e+18,'cm^6/(mol^2*s)'), n=-0.86, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'N#N': 0.0, 'O=C=O': 1.5, 'F': 2.0, 'CC': 1.5, 'CF': 6.0, 'O': 0.0, '[O][O]': 0.0, 'FCF': 6.0, '[C-]#[O+]': 0.75, '[Ar]': 0.0}), + shortDesc = u"""The chemkin file reaction is H + O2 <=> HO2""", +) + +entry( + index = 33, + label = "H + O2 + O2 <=> HO2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.08e+19,'cm^6/(mol^2*s)'), n=-1.24, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + O2 + O2 <=> HO2 + O2""", +) + +entry( + index = 34, + label = "H + O2 + H2O <=> HO2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.126e+19,'cm^6/(mol^2*s)'), n=-0.76, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + O2 + H2O <=> HO2 + H2O""", +) + +entry( + index = 35, + label = "H + O2 + N2 <=> HO2 + N2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+19,'cm^6/(mol^2*s)'), n=-1.24, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + O2 + N2 <=> HO2 + N2""", +) + +entry( + index = 36, + label = "H + O2 + AR <=> HO2 + AR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+17,'cm^6/(mol^2*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + O2 + AR <=> HO2 + AR""", +) + +entry( + index = 37, + label = "H + O2 <=> O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+16,'cm^3/(mol*s)'), n=-0.6707, Ea=(17041,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + O2 <=> O + OH""", +) + +entry( + index = 38, + label = "H + H <=> H2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 0.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 0.0, 'CF': 6.0, '[H][H]': 0.0, 'FCF': 6.0, '[Ar]': 0.63}), + shortDesc = u"""The chemkin file reaction is H + H <=> H2""", +) + +entry( + index = 39, + label = "H + H + H2 <=> H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + H + H2 <=> H2 + H2""", +) + +entry( + index = 40, + label = "H + H + H2O <=> H2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + H + H2O <=> H2 + H2O""", +) + +entry( + index = 41, + label = "H + H + CO2 <=> H2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", +) + +entry( + index = 42, + label = "H + OH <=> H2O", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.2e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'CC': 3.0, 'C': 2.0, '[H][H]': 0.73, 'O': 3.65, '[Ar]': 0.38}), + shortDesc = u"""The chemkin file reaction is H + OH <=> H2O""", +) + +entry( + index = 43, + label = "H + HO2 <=> O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + HO2 <=> O + H2O""", +) + +entry( + index = 44, + label = "H + HO2 <=> O2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.48e+13,'cm^3/(mol*s)'), n=0, Ea=(1068,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + HO2 <=> O2 + H2""", +) + +entry( + index = 45, + label = "H + HO2 <=> OH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.4e+13,'cm^3/(mol*s)'), n=0, Ea=(635,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + HO2 <=> OH + OH""", +) + +entry( + index = 46, + label = "H + H2O2 <=> HO2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+07,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + H2O2 <=> HO2 + H2""", +) + +entry( + index = 47, + label = "H + H2O2 <=> OH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + H2O2 <=> OH + H2O""", +) + +entry( + index = 48, + label = "H + CH <=> C + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.65e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH <=> C + H2""", +) + +entry( + index = 49, + label = "H + CH2 <=> CH3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.04e+26,'cm^6/(mol^2*s)'), n=-2.76, Ea=(1600,'cal/mol'), T0=(1,'K')), alpha=0.562, T3=(91,'K'), T1=(5836,'K'), T2=(8552,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + CH2 <=> CH3""", +) + +entry( + index = 50, + label = "H + CH2(S) <=> CH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH2(S) <=> CH + H2""", +) + +entry( + index = 51, + label = "H + CH3 <=> CH4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.39e+16,'cm^3/(mol*s)'), n=-0.534, Ea=(536,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.62e+33,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + CH3 <=> CH4""", +) + +entry( + index = 52, + label = "H + CH4 <=> CH3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10840,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH4 <=> CH3 + H2""", +) + +entry( + index = 53, + label = "H + HCO <=> CH2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.47e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + HCO <=> CH2O""", +) + +entry( + index = 54, + label = "H + HCO <=> H2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.34e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + HCO <=> H2 + CO""", +) + +entry( + index = 55, + label = "H + CH2O <=> CH2OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is H + CH2O <=> CH2OH""", +) + +entry( + index = 56, + label = "H + CH2O <=> CH3O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is H + CH2O <=> CH3O""", +) + +entry( + index = 57, + label = "H + CH2O <=> HCO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.74e+07,'cm^3/(mol*s)'), n=1.9, Ea=(2742,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH2O <=> HCO + H2""", +) + +entry( + index = 58, + label = "H + CH2OH <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.055e+12,'cm^3/(mol*s)'), n=0.5, Ea=(86,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.36e+31,'cm^6/(mol^2*s)'), n=-4.65, Ea=(5080,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(100,'K'), T1=(90000,'K'), T2=(10000,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is H + CH2OH <=> CH3OH""", +) + +entry( + index = 59, + label = "H + CH2OH <=> H2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH2OH <=> H2 + CH2O""", +) + +entry( + index = 60, + label = "H + CH2OH <=> OH + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.65e+11,'cm^3/(mol*s)'), n=0.65, Ea=(-284,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH2OH <=> OH + CH3""", +) + +entry( + index = 61, + label = "H + CH2OH <=> CH2(S) + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.28e+13,'cm^3/(mol*s)'), n=-0.09, Ea=(610,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH2OH <=> CH2(S) + H2O""", +) + +entry( + index = 62, + label = "H + CH3O <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.43e+12,'cm^3/(mol*s)'), n=0.515, Ea=(50,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.66e+41,'cm^6/(mol^2*s)'), n=-7.44, Ea=(14080,'cal/mol'), T0=(1,'K')), alpha=0.7, T3=(100,'K'), T1=(90000,'K'), T2=(10000,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is H + CH3O <=> CH3OH""", +) + +entry( + index = 63, + label = "H + CH3O <=> H + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.15e+07,'cm^3/(mol*s)'), n=1.63, Ea=(1924,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH3O <=> H + CH2OH""", +) + +entry( + index = 64, + label = "H + CH3O <=> H2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH3O <=> H2 + CH2O""", +) + +entry( + index = 65, + label = "H + CH3O <=> OH + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-110,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH3O <=> OH + CH3""", +) + +entry( + index = 66, + label = "H + CH3O <=> CH2(S) + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.62e+14,'cm^3/(mol*s)'), n=-0.23, Ea=(1070,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH3O <=> CH2(S) + H2O""", +) + +entry( + index = 67, + label = "H + CH3OH <=> CH2OH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH3OH <=> CH2OH + H2""", +) + +entry( + index = 68, + label = "H + CH3OH <=> CH3O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.2e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH3OH <=> CH3O + H2""", +) + +entry( + index = 69, + label = "H + C2H <=> C2H2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + C2H <=> C2H2""", +) + +entry( + index = 70, + label = "H + C2H2 <=> C2H3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+40,'cm^6/(mol^2*s)'), n=-7.27, Ea=(7220,'cal/mol'), T0=(1,'K')), alpha=0.7507, T3=(98.5,'K'), T1=(1302,'K'), T2=(4167,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + C2H2 <=> C2H3""", +) + +entry( + index = 71, + label = "H + C2H3 <=> C2H4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + C2H3 <=> C2H4""", +) + +entry( + index = 72, + label = "H + C2H3 <=> H2 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + C2H3 <=> H2 + C2H2""", +) + +entry( + index = 73, + label = "H + C2H4 <=> C2H5", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(1820,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+41,'cm^6/(mol^2*s)'), n=-7.62, Ea=(6970,'cal/mol'), T0=(1,'K')), alpha=0.9753, T3=(210,'K'), T1=(984,'K'), T2=(4374,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + C2H4 <=> C2H5""", +) + +entry( + index = 74, + label = "H + C2H4 <=> C2H3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.325e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + C2H4 <=> C2H3 + H2""", +) + +entry( + index = 75, + label = "H + C2H5 <=> C2H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + C2H5 <=> C2H6""", +) + +entry( + index = 76, + label = "H + C2H5 <=> H2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + C2H5 <=> H2 + C2H4""", +) + +entry( + index = 77, + label = "H + C2H6 <=> C2H5 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + C2H6 <=> C2H5 + H2""", +) + +entry( + index = 78, + label = "H + HCCO <=> CH2(S) + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + HCCO <=> CH2(S) + CO""", +) + +entry( + index = 79, + label = "H + CH2CO <=> HCCO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH2CO <=> HCCO + H2""", +) + +entry( + index = 80, + label = "H + CH2CO <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH2CO <=> CH3 + CO""", +) + +entry( + index = 81, + label = "H + HCCOH <=> H + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + HCCOH <=> H + CH2CO""", +) + +entry( + index = 82, + label = "H2 + CO <=> CH2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H2 + CO <=> CH2O""", +) + +entry( + index = 83, + label = "OH + H2 <=> H + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + H2 <=> H + H2O""", +) + +entry( + index = 84, + label = "OH + OH <=> H2O2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(7.4e+13,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.3e+18,'cm^6/(mol^2*s)'), n=-0.9, Ea=(-1700,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is OH + OH <=> H2O2""", +) + +entry( + index = 85, + label = "OH + OH <=> O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(35700,'cm^3/(mol*s)'), n=2.4, Ea=(-2110,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + OH <=> O + H2O""", +) + +entry( + index = 86, + label = "OH + HO2 <=> O2 + H2O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(17330,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is OH + HO2 <=> O2 + H2O""", +) + +entry( + index = 87, + label = "OH + H2O2 <=> HO2 + H2O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+18,'cm^3/(mol*s)'), n=0, Ea=(29410,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is OH + H2O2 <=> HO2 + H2O""", +) + +entry( + index = 88, + label = "OH + C <=> H + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + C <=> H + CO""", +) + +entry( + index = 89, + label = "OH + CH <=> H + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH <=> H + HCO""", +) + +entry( + index = 90, + label = "OH + CH2 <=> H + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH2 <=> H + CH2O""", +) + +entry( + index = 91, + label = "OH + CH2 <=> CH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH2 <=> CH + H2O""", +) + +entry( + index = 92, + label = "OH + CH2(S) <=> H + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH2(S) <=> H + CH2O""", +) + +entry( + index = 93, + label = "OH + CH3 <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.79e+18,'cm^3/(mol*s)'), n=-1.43, Ea=(1330,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+36,'cm^6/(mol^2*s)'), n=-5.92, Ea=(3140,'cal/mol'), T0=(1,'K')), alpha=0.412, T3=(195,'K'), T1=(5900,'K'), T2=(6394,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is OH + CH3 <=> CH3OH""", +) + +entry( + index = 94, + label = "OH + CH3 <=> CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5420,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH3 <=> CH2 + H2O""", +) + +entry( + index = 95, + label = "OH + CH3 <=> CH2(S) + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.44e+17,'cm^3/(mol*s)'), n=-1.34, Ea=(1417,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH3 <=> CH2(S) + H2O""", +) + +entry( + index = 96, + label = "OH + CH4 <=> CH3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3120,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH4 <=> CH3 + H2O""", +) + +entry( + index = 97, + label = "OH + CO <=> H + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.76e+07,'cm^3/(mol*s)'), n=1.228, Ea=(70,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CO <=> H + CO2""", +) + +entry( + index = 98, + label = "OH + HCO <=> H2O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + HCO <=> H2O + CO""", +) + +entry( + index = 99, + label = "OH + CH2O <=> HCO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH2O <=> HCO + H2O""", +) + +entry( + index = 100, + label = "OH + CH2OH <=> H2O + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH2OH <=> H2O + CH2O""", +) + +entry( + index = 101, + label = "OH + CH3O <=> H2O + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH3O <=> H2O + CH2O""", +) + +entry( + index = 102, + label = "OH + CH3OH <=> CH2OH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.44e+06,'cm^3/(mol*s)'), n=2, Ea=(-840,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH3OH <=> CH2OH + H2O""", +) + +entry( + index = 103, + label = "OH + CH3OH <=> CH3O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.3e+06,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH3OH <=> CH3O + H2O""", +) + +entry( + index = 104, + label = "OH + C2H <=> H + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + C2H <=> H + HCCO""", +) + +entry( + index = 105, + label = "OH + C2H2 <=> H + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + C2H2 <=> H + CH2CO""", +) + +entry( + index = 106, + label = "OH + C2H2 <=> H + HCCOH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + C2H2 <=> H + HCCOH""", +) + +entry( + index = 107, + label = "OH + C2H2 <=> C2H + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.37e+07,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + C2H2 <=> C2H + H2O""", +) + +entry( + index = 108, + label = "OH + C2H2 <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + C2H2 <=> CH3 + CO""", +) + +entry( + index = 109, + label = "OH + C2H3 <=> H2O + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + C2H3 <=> H2O + C2H2""", +) + +entry( + index = 110, + label = "OH + C2H4 <=> C2H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + C2H4 <=> C2H3 + H2O""", +) + +entry( + index = 111, + label = "OH + C2H6 <=> C2H5 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.54e+06,'cm^3/(mol*s)'), n=2.12, Ea=(870,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + C2H6 <=> C2H5 + H2O""", +) + +entry( + index = 112, + label = "OH + CH2CO <=> HCCO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH2CO <=> HCCO + H2O""", +) + +entry( + index = 113, + label = "HO2 + HO2 <=> O2 + H2O2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", +) + +entry( + index = 114, + label = "HO2 + CH2 <=> OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HO2 + CH2 <=> OH + CH2O""", +) + +entry( + index = 115, + label = "HO2 + CH3 <=> O2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HO2 + CH3 <=> O2 + CH4""", +) + +entry( + index = 116, + label = "HO2 + CH3 <=> OH + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.78e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HO2 + CH3 <=> OH + CH3O""", +) + +entry( + index = 117, + label = "HO2 + CO <=> OH + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(23600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HO2 + CO <=> OH + CO2""", +) + +entry( + index = 118, + label = "HO2 + CH2O <=> HCO + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.6e+06,'cm^3/(mol*s)'), n=2, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HO2 + CH2O <=> HCO + H2O2""", +) + +entry( + index = 119, + label = "C + O2 <=> O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C + O2 <=> O + CO""", +) + +entry( + index = 120, + label = "C + CH2 <=> H + C2H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C + CH2 <=> H + C2H""", +) + +entry( + index = 121, + label = "C + CH3 <=> H + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C + CH3 <=> H + C2H2""", +) + +entry( + index = 122, + label = "CH + O2 <=> O + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.71e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + O2 <=> O + HCO""", +) + +entry( + index = 123, + label = "CH + H2 <=> H + CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.08e+14,'cm^3/(mol*s)'), n=0, Ea=(3110,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + H2 <=> H + CH2""", +) + +entry( + index = 124, + label = "CH + H2O <=> H + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + H2O <=> H + CH2O""", +) + +entry( + index = 125, + label = "CH + CH2 <=> H + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + CH2 <=> H + C2H2""", +) + +entry( + index = 126, + label = "CH + CH3 <=> H + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + CH3 <=> H + C2H3""", +) + +entry( + index = 127, + label = "CH + CH4 <=> H + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + CH4 <=> H + C2H4""", +) + +entry( + index = 128, + label = "CH + CO <=> HCCO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CH + CO <=> HCCO""", +) + +entry( + index = 129, + label = "CH + CO2 <=> HCO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=0, Ea=(15792,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + CO2 <=> HCO + CO""", +) + +entry( + index = 130, + label = "CH + CH2O <=> H + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + CH2O <=> H + CH2CO""", +) + +entry( + index = 131, + label = "CH + HCCO <=> CO + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + HCCO <=> CO + C2H2""", +) + +entry( + index = 132, + label = "CH2 + O2 => OH + H + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2 + O2 => OH + H + CO""", +) + +entry( + index = 133, + label = "CH2 + H2 <=> H + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2 + H2 <=> H + CH3""", +) + +entry( + index = 134, + label = "CH2 + CH2 <=> H2 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+15,'cm^3/(mol*s)'), n=0, Ea=(11944,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2 + CH2 <=> H2 + C2H2""", +) + +entry( + index = 135, + label = "CH2 + CH3 <=> H + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2 + CH3 <=> H + C2H4""", +) + +entry( + index = 136, + label = "CH2 + CH4 <=> CH3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2 + CH4 <=> CH3 + CH3""", +) + +entry( + index = 137, + label = "CH2 + CO <=> CH2CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CH2 + CO <=> CH2CO""", +) + +entry( + index = 138, + label = "CH2 + HCCO <=> C2H3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2 + HCCO <=> C2H3 + CO""", +) + +entry( + index = 139, + label = "CH2(S) + N2 <=> CH2 + N2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + N2 <=> CH2 + N2""", +) + +entry( + index = 140, + label = "CH2(S) + AR <=> CH2 + AR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + AR <=> CH2 + AR""", +) + +entry( + index = 141, + label = "CH2(S) + O2 <=> H + OH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + O2 <=> H + OH + CO""", +) + +entry( + index = 142, + label = "CH2(S) + O2 <=> CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + O2 <=> CO + H2O""", +) + +entry( + index = 143, + label = "CH2(S) + H2 <=> CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + H2 <=> CH3 + H""", +) + +entry( + index = 144, + label = "CH2(S) + H2O <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.82e+17,'cm^3/(mol*s)'), n=-1.16, Ea=(1145,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.88e+38,'cm^6/(mol^2*s)'), n=-6.36, Ea=(5040,'cal/mol'), T0=(1,'K')), alpha=0.6027, T3=(208,'K'), T1=(3922,'K'), T2=(10180,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CH2(S) + H2O <=> CH3OH""", +) + +entry( + index = 145, + label = "CH2(S) + H2O <=> CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + H2O <=> CH2 + H2O""", +) + +entry( + index = 146, + label = "CH2(S) + CH3 <=> H + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CH3 <=> H + C2H4""", +) + +entry( + index = 147, + label = "CH2(S) + CH4 <=> CH3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CH4 <=> CH3 + CH3""", +) + +entry( + index = 148, + label = "CH2(S) + CO <=> CH2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CO <=> CH2 + CO""", +) + +entry( + index = 149, + label = "CH2(S) + CO2 <=> CH2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CO2 <=> CH2 + CO2""", +) + +entry( + index = 150, + label = "CH2(S) + CO2 <=> CO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CO2 <=> CO + CH2O""", +) + +entry( + index = 151, + label = "CH2(S) + C2H6 <=> CH3 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + C2H6 <=> CH3 + C2H5""", +) + +entry( + index = 152, + label = "CH3 + O2 <=> O + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.56e+13,'cm^3/(mol*s)'), n=0, Ea=(30480,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> O + CH3O""", +) + +entry( + index = 153, + label = "CH3 + O2 <=> OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.31e+12,'cm^3/(mol*s)'), n=0, Ea=(20315,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> OH + CH2O""", +) + +entry( + index = 154, + label = "CH3 + H2O2 <=> HO2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(24500,'cm^3/(mol*s)'), n=2.47, Ea=(5180,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + H2O2 <=> HO2 + CH4""", +) + +entry( + index = 155, + label = "CH3 + CH3 <=> C2H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.77e+16,'cm^3/(mol*s)'), n=-1.18, Ea=(654,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.4e+41,'cm^6/(mol^2*s)'), n=-7.03, Ea=(2762,'cal/mol'), T0=(1,'K')), alpha=0.619, T3=(73.2,'K'), T1=(1180,'K'), T2=(9999,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CH3 + CH3 <=> C2H6""", +) + +entry( + index = 156, + label = "CH3 + CH3 <=> H + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.84e+12,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH3 <=> H + C2H5""", +) + +entry( + index = 157, + label = "CH3 + HCO <=> CH4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.648e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + HCO <=> CH4 + CO""", +) + +entry( + index = 158, + label = "CH3 + CH2O <=> HCO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH2O <=> HCO + CH4""", +) + +entry( + index = 159, + label = "CH3 + CH3OH <=> CH2OH + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH3OH <=> CH2OH + CH4""", +) + +entry( + index = 160, + label = "CH3 + CH3OH <=> CH3O + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH3OH <=> CH3O + CH4""", +) + +entry( + index = 161, + label = "CH3 + C2H4 <=> C2H3 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(227000,'cm^3/(mol*s)'), n=2, Ea=(9200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + C2H4 <=> C2H3 + CH4""", +) + +entry( + index = 162, + label = "CH3 + C2H6 <=> C2H5 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + C2H6 <=> C2H5 + CH4""", +) + +entry( + index = 163, + label = "HCO + H2O <=> H + CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + H2O <=> H + CO + H2O""", +) + +entry( + index = 164, + label = "HCO <=> H + CO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.87e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 0.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is HCO <=> H + CO""", +) + +entry( + index = 165, + label = "HCO + O2 <=> HO2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.345e+13,'cm^3/(mol*s)'), n=0, Ea=(400,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + O2 <=> HO2 + CO""", +) + +entry( + index = 166, + label = "CH2OH + O2 <=> HO2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + O2 <=> HO2 + CH2O""", +) + +entry( + index = 167, + label = "CH3O + O2 <=> HO2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3530,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3O + O2 <=> HO2 + CH2O""", +) + +entry( + index = 168, + label = "C2H + O2 <=> HCO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H + O2 <=> HCO + CO""", +) + +entry( + index = 169, + label = "C2H + H2 <=> H + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.68e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1993,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H + H2 <=> H + C2H2""", +) + +entry( + index = 170, + label = "C2H3 + O2 <=> HCO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.58e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1015,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> HCO + CH2O""", +) + +entry( + index = 171, + label = "C2H4 <=> H2 + C2H2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+12,'s^-1'), n=0.44, Ea=(86770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+51,'cm^3/(mol*s)'), n=-9.3, Ea=(97800,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is C2H4 <=> H2 + C2H2""", +) + +entry( + index = 172, + label = "C2H5 + O2 <=> HO2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.4e+11,'cm^3/(mol*s)'), n=0, Ea=(3875,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + O2 <=> HO2 + C2H4""", +) + +entry( + index = 173, + label = "HCCO + O2 <=> OH + CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> OH + CO + CO""", +) + +entry( + index = 174, + label = "HCCO + HCCO <=> CO + CO + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCCO + HCCO <=> CO + CO + C2H2""", +) + +entry( + index = 175, + label = "O + CH3 => H + H2 + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3.37e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH3 => H + H2 + CO""", +) + +entry( + index = 176, + label = "O + C2H4 <=> H + CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.7e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H4 <=> H + CH2CHO""", +) + +entry( + index = 177, + label = "O + C2H5 <=> H + CH3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.096e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H5 <=> H + CH3CHO""", +) + +entry( + index = 178, + label = "OH + CH3 => H2 + CH2O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(8e+09,'cm^3/(mol*s)'), n=0.5, Ea=(-1755,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH3 => H2 + CH2O""", +) + +entry( + index = 179, + label = "CH + H2 <=> CH3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.97e+12,'cm^3/(mol*s)'), n=0.43, Ea=(-370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.82e+25,'cm^6/(mol^2*s)'), n=-2.8, Ea=(590,'cal/mol'), T0=(1,'K')), alpha=0.578, T3=(122,'K'), T1=(2535,'K'), T2=(9365,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CH + H2 <=> CH3""", +) + +entry( + index = 180, + label = "CH2 + O2 => H + H + CO2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2 + O2 => H + H + CO2""", +) + +entry( + index = 181, + label = "CH2 + O2 <=> O + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2 + O2 <=> O + CH2O""", +) + +entry( + index = 182, + label = "CH2 + CH2 => H + H + C2H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(10989,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2 + CH2 => H + H + C2H2""", +) + +entry( + index = 183, + label = "CH2(S) + H2O => H2 + CH2O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.82e+10,'cm^3/(mol*s)'), n=0.25, Ea=(-935,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + H2O => H2 + CH2O""", +) + +entry( + index = 184, + label = "C2H3 + O2 <=> O + CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.03e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> O + CH2CHO""", +) + +entry( + index = 185, + label = "C2H3 + O2 <=> HO2 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.337e+06,'cm^3/(mol*s)'), n=1.61, Ea=(-384,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> HO2 + C2H2""", +) + +entry( + index = 186, + label = "O + CH3CHO <=> OH + CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.92e+12,'cm^3/(mol*s)'), n=0, Ea=(1808,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH3CHO <=> OH + CH2CHO""", +) + +entry( + index = 187, + label = "O + CH3CHO => OH + CH3 + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.92e+12,'cm^3/(mol*s)'), n=0, Ea=(1808,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH3CHO => OH + CH3 + CO""", +) + +entry( + index = 188, + label = "O2 + CH3CHO => HO2 + CH3 + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(39150,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O2 + CH3CHO => HO2 + CH3 + CO""", +) + +entry( + index = 189, + label = "H + CH3CHO <=> CH2CHO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.05e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2405,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH3CHO <=> CH2CHO + H2""", +) + +entry( + index = 190, + label = "H + CH3CHO => CH3 + H2 + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.05e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2405,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH3CHO => CH3 + H2 + CO""", +) + +entry( + index = 191, + label = "OH + CH3CHO => CH3 + H2O + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.343e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1113,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH3CHO => CH3 + H2O + CO""", +) + +entry( + index = 192, + label = "HO2 + CH3CHO => CH3 + H2O2 + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11923,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HO2 + CH3CHO => CH3 + H2O2 + CO""", +) + +entry( + index = 193, + label = "CH3 + CH3CHO => CH3 + CH4 + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.72e+06,'cm^3/(mol*s)'), n=1.77, Ea=(5920,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH3CHO => CH3 + CH4 + CO""", +) + +entry( + index = 194, + label = "H + CH2CO <=> CH2CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.865e+11,'cm^3/(mol*s)'), n=0.422, Ea=(-1755,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.012e+42,'cm^6/(mol^2*s)'), n=-7.63, Ea=(3854,'cal/mol'), T0=(1,'K')), alpha=0.465, T3=(201,'K'), T1=(1773,'K'), T2=(5333,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + CH2CO <=> CH2CHO""", +) + +entry( + index = 195, + label = "O + CH2CHO => H + CH2 + CO2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH2CHO => H + CH2 + CO2""", +) + +entry( + index = 196, + label = "O2 + CH2CHO => OH + CO + CH2O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.81e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O2 + CH2CHO => OH + CO + CH2O""", +) + +entry( + index = 197, + label = "O2 + CH2CHO => OH + HCO + HCO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O2 + CH2CHO => OH + HCO + HCO""", +) + +entry( + index = 198, + label = "H + CH2CHO <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH2CHO <=> CH3 + HCO""", +) + +entry( + index = 199, + label = "H + CH2CHO <=> CH2CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH2CHO <=> CH2CO + H2""", +) + +entry( + index = 200, + label = "OH + CH2CHO <=> H2O + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH2CHO <=> H2O + CH2CO""", +) + +entry( + index = 201, + label = "OH + CH2CHO <=> HCO + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH2CHO <=> HCO + CH2OH""", +) + +entry( + index = 202, + label = "CH3 + C2H5 <=> C3H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.43e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.71e+74,'cm^6/(mol^2*s)'), n=-16.82, Ea=(13065,'cal/mol'), T0=(1,'K')), alpha=0.1527, T3=(291,'K'), T1=(2742,'K'), T2=(7748,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CH3 + C2H5 <=> C3H8""", +) + +entry( + index = 203, + label = "O + C3H8 <=> OH + C3H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(193000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C3H8 <=> OH + C3H7""", +) + +entry( + index = 204, + label = "H + C3H8 <=> C3H7 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.32e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + C3H8 <=> C3H7 + H2""", +) + +entry( + index = 205, + label = "OH + C3H8 <=> C3H7 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.16e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + C3H8 <=> C3H7 + H2O""", +) + +entry( + index = 206, + label = "C3H7 + H2O2 <=> HO2 + C3H8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(378,'cm^3/(mol*s)'), n=2.72, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C3H7 + H2O2 <=> HO2 + C3H8""", +) + +entry( + index = 207, + label = "CH3 + C3H8 <=> C3H7 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + C3H8 <=> C3H7 + CH4""", +) + +entry( + index = 208, + label = "CH3 + C2H4 <=> C3H7", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.55e+06,'cm^3/(mol*s)'), n=1.6, Ea=(5700,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+63,'cm^6/(mol^2*s)'), n=-14.6, Ea=(18170,'cal/mol'), T0=(1,'K')), alpha=0.1894, T3=(277,'K'), T1=(8748,'K'), T2=(7891,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CH3 + C2H4 <=> C3H7""", +) + +entry( + index = 209, + label = "O + C3H7 <=> C2H5 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C3H7 <=> C2H5 + CH2O""", +) + +entry( + index = 210, + label = "H + C3H7 <=> C3H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.613e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.42e+61,'cm^6/(mol^2*s)'), n=-13.545, Ea=(11357,'cal/mol'), T0=(1,'K')), alpha=0.315, T3=(369,'K'), T1=(3285,'K'), T2=(6667,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + C3H7 <=> C3H8""", +) + +entry( + index = 211, + label = "H + C3H7 <=> CH3 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.06e+06,'cm^3/(mol*s)'), n=2.19, Ea=(890,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + C3H7 <=> CH3 + C2H5""", +) + +entry( + index = 212, + label = "OH + C3H7 <=> C2H5 + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + C3H7 <=> C2H5 + CH2OH""", +) + +entry( + index = 213, + label = "HO2 + C3H7 <=> O2 + C3H8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.55e+10,'cm^3/(mol*s)'), n=0.255, Ea=(-943,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HO2 + C3H7 <=> O2 + C3H8""", +) + +entry( + index = 214, + label = "HO2 + C3H7 => OH + C2H5 + CH2O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HO2 + C3H7 => OH + C2H5 + CH2O""", +) + +entry( + index = 215, + label = "CH3 + C3H7 <=> C2H5 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.927e+13,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + C3H7 <=> C2H5 + C2H5""", +) + +entry( + index = 216, + label = "H + F <=> HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.7e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is H + F <=> HF""", +) + +entry( + index = 217, + label = "H2 + F <=> H + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H2 + F <=> H + HF""", +) + +entry( + index = 218, + label = "OH + F <=> O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + F <=> O + HF""", +) + +entry( + index = 219, + label = "HO2 + F <=> O2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HO2 + F <=> O2 + HF""", +) + +entry( + index = 220, + label = "H2O + F <=> OH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H2O + F <=> OH + HF""", +) + +entry( + index = 221, + label = "H2O2 + F <=> HO2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H2O2 + F <=> HO2 + HF""", +) + +entry( + index = 222, + label = "CH3F <=> CH2(S) + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 9.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CH3F <=> CH2(S) + HF""", +) + +entry( + index = 223, + label = "CHF + H2 <=> CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.25e+17,'cm^3/(mol*s)'), n=-2.85, Ea=(13000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + H2 <=> CH3F""", +) + +entry( + index = 224, + label = "CH2F + H <=> CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.03e+21,'cm^3/(mol*s)'), n=-3.38, Ea=(3460,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + H <=> CH3F""", +) + +entry( + index = 225, + label = "CHF + HF <=> CH2F2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CHF + HF <=> CH2F2""", +) + +entry( + index = 226, + label = "CF2 + H2 <=> CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=-0.71, Ea=(40900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + H2 <=> CH2F2""", +) + +entry( + index = 227, + label = "CHF2 + H <=> CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7690,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + H <=> CH2F2""", +) + +entry( + index = 228, + label = "CHF3 <=> CF2 + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.0484e+32,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 9.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CHF3 <=> CF2 + HF""", +) + +entry( + index = 229, + label = "CF4 <=> CF3 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.31e+16,'s^-1'), n=0, Ea=(128940,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CF4 <=> CF3 + F""", +) + +entry( + index = 230, + label = "CH3F + H <=> CH2F + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.51e+07,'cm^3/(mol*s)'), n=1.96, Ea=(10710,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + H <=> CH2F + H2""", +) + +entry( + index = 231, + label = "CH2F2 + H <=> CHF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5720,'cm^3/(mol*s)'), n=2.69, Ea=(12340,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + H <=> CHF2 + H2""", +) + +entry( + index = 232, + label = "CHF3 + H <=> CF3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.83e+06,'cm^3/(mol*s)'), n=2.06, Ea=(12300,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF3 + H <=> CF3 + H2""", +) + +entry( + index = 233, + label = "CH3F + H <=> CH3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.73e+08,'cm^3/(mol*s)'), n=1.77, Ea=(31000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + H <=> CH3 + HF""", +) + +entry( + index = 234, + label = "CH3F + H <=> CH4 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.83e+08,'cm^3/(mol*s)'), n=1.61, Ea=(38350,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + H <=> CH4 + F""", +) + +entry( + index = 235, + label = "CH2F2 + H <=> CH2F + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.9e+08,'cm^3/(mol*s)'), n=1.73, Ea=(35370,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + H <=> CH2F + HF""", +) + +entry( + index = 236, + label = "CHF3 + H <=> CHF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.11e+08,'cm^3/(mol*s)'), n=1.77, Ea=(39800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF3 + H <=> CHF2 + HF""", +) + +entry( + index = 237, + label = "CHF3 + H <=> CH2F2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF3 + H <=> CH2F2 + F""", +) + +entry( + index = 238, + label = "CF4 + H <=> CF3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.07e+09,'cm^3/(mol*s)'), n=1.58, Ea=(41330,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF4 + H <=> CF3 + HF""", +) + +entry( + index = 239, + label = "CF4 + H <=> CHF3 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF4 + H <=> CHF3 + F""", +) + +entry( + index = 240, + label = "CH2F2 + H <=> CH3F + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.87,'cm^3/(mol*s)'), n=1.61, Ea=(51070,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + H <=> CH3F + F""", +) + +entry( + index = 241, + label = "CH3F + O <=> CH2F + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3010,'cm^3/(mol*s)'), n=3.13, Ea=(4890,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + O <=> CH2F + OH""", +) + +entry( + index = 242, + label = "CH2F2 + O <=> CHF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1200,'cm^3/(mol*s)'), n=3.17, Ea=(5410,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + O <=> CHF2 + OH""", +) + +entry( + index = 243, + label = "CHF3 + O <=> CF3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.07e+14,'cm^3/(mol*s)'), n=0, Ea=(18950,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF3 + O <=> CF3 + OH""", +) + +entry( + index = 244, + label = "CH3F + OH <=> CH2F + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2940,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + OH <=> CH2F + H2O""", +) + +entry( + index = 245, + label = "CH2F2 + OH <=> CHF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(264,'cm^3/(mol*s)'), n=3.27, Ea=(950,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + OH <=> CHF2 + H2O""", +) + +entry( + index = 246, + label = "CHF3 + OH <=> CF3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.55, Ea=(3670,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF3 + OH <=> CF3 + H2O""", +) + +entry( + index = 247, + label = "CH3F + CH3 <=> CH2F + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11400,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + CH3 <=> CH2F + CH4""", +) + +entry( + index = 248, + label = "CH2F2 + CH3 <=> CHF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + CH3 <=> CHF2 + CH4""", +) + +entry( + index = 249, + label = "CF3 + CH4 <=> CHF3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.34e+11,'cm^3/(mol*s)'), n=0, Ea=(10920,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + CH4 <=> CHF3 + CH3""", +) + +entry( + index = 250, + label = "CF4 + CH3 <=> CH3F + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(96400,'cm^3/(mol*s)'), n=2.41, Ea=(26130,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF4 + CH3 <=> CH3F + CF3""", +) + +entry( + index = 251, + label = "CH3F + C2H3 <=> CH2F + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + C2H3 <=> CH2F + C2H4""", +) + +entry( + index = 252, + label = "CH2F2 + C2H3 <=> CHF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + C2H3 <=> CHF2 + C2H4""", +) + +entry( + index = 253, + label = "CF3 + C2H4 <=> CHF3 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + C2H4 <=> CHF3 + C2H3""", +) + +entry( + index = 254, + label = "CF3 <=> CF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CF3 <=> CF2 + F""", +) + +entry( + index = 255, + label = "CH3F + CF3 <=> CH2F + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.75e+11,'cm^3/(mol*s)'), n=0, Ea=(11210,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + CF3 <=> CH2F + CHF3""", +) + +entry( + index = 256, + label = "CH2F2 + CH2F <=> CHF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + CH2F <=> CHF2 + CH3F""", +) + +entry( + index = 257, + label = "CH2F2 + CF3 <=> CHF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.27e+11,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + CF3 <=> CHF2 + CHF3""", +) + +entry( + index = 258, + label = "CH3OH + CH2F <=> CH3O + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + CH2F <=> CH3O + CH3F""", +) + +entry( + index = 259, + label = "CH3OH + CHF2 <=> CH3O + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + CHF2 <=> CH3O + CH2F2""", +) + +entry( + index = 260, + label = "CH3OH + CF3 <=> CH3O + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(5500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + CF3 <=> CH3O + CHF3""", +) + +entry( + index = 261, + label = "CH3OH + CH2F <=> CH2OH + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + CH2F <=> CH2OH + CH3F""", +) + +entry( + index = 262, + label = "CH3OH + CHF2 <=> CH2OH + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(9300,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + CHF2 <=> CH2OH + CH2F2""", +) + +entry( + index = 263, + label = "CH3OH + CF3 <=> CH2OH + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(5700,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + CF3 <=> CH2OH + CHF3""", +) + +entry( + index = 264, + label = "CH2O + CH2F <=> HCO + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(8300,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2O + CH2F <=> HCO + CH3F""", +) + +entry( + index = 265, + label = "CH2O + CHF2 <=> HCO + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(7800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2O + CHF2 <=> HCO + CH2F2""", +) + +entry( + index = 266, + label = "CH2O + CF3 <=> HCO + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(4600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2O + CF3 <=> HCO + CHF3""", +) + +entry( + index = 267, + label = "HCO + CH2F <=> CO + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + CH2F <=> CO + CH3F""", +) + +entry( + index = 268, + label = "HCO + CHF2 <=> CO + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + CHF2 <=> CO + CH2F2""", +) + +entry( + index = 269, + label = "HCO + CF3 <=> CO + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + CF3 <=> CO + CHF3""", +) + +entry( + index = 270, + label = "HCO + CH2F <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + CH2F <=> CH2CO + HF""", +) + +entry( + index = 271, + label = "HCO + CHF2 <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + CHF2 <=> CHFCO + HF""", +) + +entry( + index = 272, + label = "HCO + CF3 <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + CF3 <=> CF2CO + HF""", +) + +entry( + index = 273, + label = "CH2F + H2O2 <=> CH3F + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + H2O2 <=> CH3F + HO2""", +) + +entry( + index = 274, + label = "CHF2 + H2O2 <=> CH2F2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + H2O2 <=> CH2F2 + HO2""", +) + +entry( + index = 275, + label = "CF3 + H2O2 <=> CHF3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + H2O2 <=> CHF3 + HO2""", +) + +entry( + index = 276, + label = "CH2F + H <=> CH2(S) + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + H <=> CH2(S) + HF""", +) + +entry( + index = 277, + label = "CH2F + H <=> CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + H <=> CHF + H2""", +) + +entry( + index = 278, + label = "CHF2 + H <=> CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + H <=> CHF + HF""", +) + +entry( + index = 279, + label = "CHF2 + H <=> CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + H <=> CF2 + H2""", +) + +entry( + index = 280, + label = "CF3 + H <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + H <=> CF2 + HF""", +) + +entry( + index = 281, + label = "CH3 + F <=> CH2(S) + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + F <=> CH2(S) + HF""", +) + +entry( + index = 282, + label = "CH3 + F <=> CH2F + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + F <=> CH2F + H""", +) + +entry( + index = 283, + label = "CH2F + F <=> CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + F <=> CHF + HF""", +) + +entry( + index = 284, + label = "CHF2 + F <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + F <=> CF2 + HF""", +) + +entry( + index = 285, + label = "CH2F + O2 <=> CHFO + OH", + degeneracy = 1.0, + duplicate = True, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.33e+10,'cm^3/(mol*s)'), n=0.9, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.1e+25,'cm^6/(mol^2*s)'), n=-3, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(1000,'K'), T1=(70,'K'), T2=(1700,'K'), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 9.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CH2F + O2 <=> CHFO + OH""", +) + +entry( + index = 286, + label = "CH2F + O2 => CHFO + O + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.32e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + O2 => CHFO + O + H""", +) + +entry( + index = 287, + label = "CH2F + O2 <=> CHFO + OH", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(1.03e+12,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + O2 <=> CHFO + OH""", +) + +entry( + index = 288, + label = "CHF2 + O2 <=> CF2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.9e+10,'cm^3/(mol*s)'), n=0, Ea=(3490,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + O2 <=> CF2O + OH""", +) + +entry( + index = 289, + label = "CF3 + O2 <=> CF3O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + O2 <=> CF3O + O""", +) + +entry( + index = 290, + label = "CH2F + O <=> CHFO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + O <=> CHFO + H""", +) + +entry( + index = 291, + label = "CHF2 + O <=> CF2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + O <=> CF2O + H""", +) + +entry( + index = 292, + label = "CF3 + O <=> CF2O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + O <=> CF2O + F""", +) + +entry( + index = 293, + label = "CH2F + OH <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + OH <=> CH2O + HF""", +) + +entry( + index = 294, + label = "CHF2 + OH <=> CHFO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + OH <=> CHFO + HF""", +) + +entry( + index = 295, + label = "CF3 + OH <=> CF2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + OH <=> CF2O + HF""", +) + +entry( + index = 296, + label = "CH2F + HO2 => CHFO + OH + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + HO2 => CHFO + OH + H""", +) + +entry( + index = 297, + label = "CHF2 + HO2 => CF2O + OH + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + HO2 => CF2O + OH + H""", +) + +entry( + index = 298, + label = "CF3 + HO2 <=> CF3O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + HO2 <=> CF3O + OH""", +) + +entry( + index = 299, + label = "CH2F + HO2 <=> CH3F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + HO2 <=> CH3F + O2""", +) + +entry( + index = 300, + label = "CHF2 + HO2 <=> CH2F2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + HO2 <=> CH2F2 + O2""", +) + +entry( + index = 301, + label = "CF3 + HO2 <=> CHF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + HO2 <=> CHF3 + O2""", +) + +entry( + index = 302, + label = "CF3O <=> CF2O + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = u"""The chemkin file reaction is CF3O <=> CF2O + F""", +) + +entry( + index = 303, + label = "CF3O + H <=> CF2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + H <=> CF2O + HF""", +) + +entry( + index = 304, + label = "CF3O + H2 => CF2O + HF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + H2 => CF2O + HF + H""", +) + +entry( + index = 305, + label = "CF3O + H2O => CF2O + HF + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5.13e+10,'cm^3/(mol*s)'), n=1.4, Ea=(6220,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + H2O => CF2O + HF + OH""", +) + +entry( + index = 306, + label = "CF3O + CH4 => CF2O + HF + CH3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.7e+12,'cm^3/(mol*s)'), n=0, Ea=(3200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + CH4 => CF2O + HF + CH3""", +) + +entry( + index = 307, + label = "CF3O + C2H6 => CF2O + HF + C2H5", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.81e+12,'cm^3/(mol*s)'), n=0, Ea=(1280,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + C2H6 => CF2O + HF + C2H5""", +) + +entry( + index = 308, + label = "CF3O + C2H4 => CF2O + HF + C2H3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + C2H4 => CF2O + HF + C2H3""", +) + +entry( + index = 309, + label = "CF3O + C2H2 => CF2O + CH2CF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + C2H2 => CF2O + CH2CF""", +) + +entry( + index = 310, + label = "CF3O + CH2O => CF2O + HF + HCO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + CH2O => CF2O + HF + HCO""", +) + +entry( + index = 311, + label = "CF3O + HCO => CF2O + HF + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + HCO => CF2O + HF + CO""", +) + +entry( + index = 312, + label = "CF3O + F <=> F2 + CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + F <=> F2 + CF2O""", +) + +entry( + index = 313, + label = "CHF + O2 <=> CHFO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + O2 <=> CHFO + O""", +) + +entry( + index = 314, + label = "CF2 + O2 <=> CF2O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + O2 <=> CF2O + O""", +) + +entry( + index = 315, + label = "CHF + O <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + O <=> CO + HF""", +) + +entry( + index = 316, + label = "CF2 + O <=> CFO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + O <=> CFO + F""", +) + +entry( + index = 317, + label = "CHF + OH <=> CHFO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + OH <=> CHFO + H""", +) + +entry( + index = 318, + label = "CF2 + OH <=> CF2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + OH <=> CF2O + H""", +) + +entry( + index = 319, + label = "CHF + OH <=> HCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + OH <=> HCO + HF""", +) + +entry( + index = 320, + label = "CF2 + OH <=> CFO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + OH <=> CFO + HF""", +) + +entry( + index = 321, + label = "CHF + HO2 <=> CHFO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + HO2 <=> CHFO + OH""", +) + +entry( + index = 322, + label = "CF2 + HO2 <=> CF2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + HO2 <=> CF2O + OH""", +) + +entry( + index = 323, + label = "CHF + HO2 <=> CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + HO2 <=> CH2F + O2""", +) + +entry( + index = 324, + label = "CF2 + HO2 <=> CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + HO2 <=> CHF2 + O2""", +) + +entry( + index = 325, + label = "CHF + H2O <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + H2O <=> CH2O + HF""", +) + +entry( + index = 326, + label = "CF2 + H2O <=> CHFO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + H2O <=> CHFO + HF""", +) + +entry( + index = 327, + label = "CF2 <=> CF + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CF2 <=> CF + F""", +) + +entry( + index = 328, + label = "CHF + H <=> CH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + H <=> CH + HF""", +) + +entry( + index = 329, + label = "CHF + H <=> CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + H <=> CF + H2""", +) + +entry( + index = 330, + label = "CF2 + H <=> CF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + H <=> CF + HF""", +) + +entry( + index = 331, + label = "CH2O + CHF <=> HCO + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2O + CHF <=> HCO + CH2F""", +) + +entry( + index = 332, + label = "CH2O + CHF <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2O + CHF <=> CH2CO + HF""", +) + +entry( + index = 333, + label = "CH2O + CF2 <=> HCO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2O + CF2 <=> HCO + CHF2""", +) + +entry( + index = 334, + label = "CH2O + CF2 <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2O + CF2 <=> CHFCO + HF""", +) + +entry( + index = 335, + label = "HCO + CHF <=> CO + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + CHF <=> CO + CH2F""", +) + +entry( + index = 336, + label = "HCO + CF2 <=> CO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + CF2 <=> CO + CHF2""", +) + +entry( + index = 337, + label = "CH2(S) + HF <=> CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + HF <=> CHF + H2""", +) + +entry( + index = 338, + label = "CHF + HF <=> CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + HF <=> CF2 + H2""", +) + +entry( + index = 339, + label = "CF + O2 <=> CFO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + O2 <=> CFO + O""", +) + +entry( + index = 340, + label = "CF + H2O <=> CHFO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + H2O <=> CHFO + H""", +) + +entry( + index = 341, + label = "CF + H <=> C + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + H <=> C + HF""", +) + +entry( + index = 342, + label = "CF + O <=> CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + O <=> CO + F""", +) + +entry( + index = 343, + label = "CF + OH <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + OH <=> CO + HF""", +) + +entry( + index = 344, + label = "CF + HO2 => CFO + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + HO2 => CFO + OH""", +) + +entry( + index = 345, + label = "CF + CH3 => CH2CF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + CH3 => CH2CF + H""", +) + +entry( + index = 346, + label = "CF + C2H3 => C2HF + CH2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + C2H3 => C2HF + CH2""", +) + +entry( + index = 347, + label = "CF + CH2 => C2HF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + CH2 => C2HF + H""", +) + +entry( + index = 348, + label = "CF + CH2(S) => C2HF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + CH2(S) => C2HF + H""", +) + +entry( + index = 349, + label = "CF + CH4 => CH2CHF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + CH4 => CH2CHF + H""", +) + +entry( + index = 350, + label = "CF + C2H4 => C2H2 + CH2F", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + C2H4 => C2H2 + CH2F""", +) + +entry( + index = 351, + label = "CF + CH2O => CHF + HCO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + CH2O => CHF + HCO""", +) + +entry( + index = 352, + label = "CF + HCO => CHF + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + HCO => CHF + CO""", +) + +entry( + index = 353, + label = "CH + HF <=> CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + HF <=> CF + H2""", +) + +entry( + index = 354, + label = "CF3O + CO <=> CO2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", +) + +entry( + index = 355, + label = "CHFO <=> CO + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = u"""The chemkin file reaction is CHFO <=> CO + HF""", +) + +entry( + index = 356, + label = "CFO + F <=> CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + F <=> CF2O""", +) + +entry( + index = 357, + label = "CHFO + H <=> CFO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFO + H <=> CFO + H2""", +) + +entry( + index = 358, + label = "CF2O + H <=> CFO + HF", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+09,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CF2O + H <=> CFO + HF""", +) + +entry( + index = 359, + label = "CF2O + H2O => CO2 + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2O + H2O => CO2 + HF + HF""", +) + +entry( + index = 360, + label = "CHFO + O <=> CFO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFO + O <=> CFO + OH""", +) + +entry( + index = 361, + label = "CHFO + OH <=> CFO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.83e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFO + OH <=> CFO + H2O""", +) + +entry( + index = 362, + label = "CF2O + OH => CO2 + F + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2O + OH => CO2 + F + HF""", +) + +entry( + index = 363, + label = "CFO + H2O2 <=> CHFO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + H2O2 <=> CHFO + HO2""", +) + +entry( + index = 364, + label = "CHFO + CH3 <=> CFO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFO + CH3 <=> CFO + CH4""", +) + +entry( + index = 365, + label = "CHFO + CH2F <=> CFO + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFO + CH2F <=> CFO + CH3F""", +) + +entry( + index = 366, + label = "CHFO + CHF2 <=> CFO + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFO + CHF2 <=> CFO + CH2F2""", +) + +entry( + index = 367, + label = "CHFO + CF3 <=> CFO + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFO + CF3 <=> CFO + CHF3""", +) + +entry( + index = 368, + label = "CHFO + C2H3 <=> CFO + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFO + C2H3 <=> CFO + C2H4""", +) + +entry( + index = 369, + label = "CO + F <=> CFO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 18.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CO + F <=> CFO""", +) + +entry( + index = 370, + label = "CFO + H <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + H <=> CO + HF""", +) + +entry( + index = 371, + label = "CFO + O <=> CO2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + O <=> CO2 + F""", +) + +entry( + index = 372, + label = "CFO + OH <=> CO2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + OH <=> CO2 + HF""", +) + +entry( + index = 373, + label = "CFO + HO2 => CO2 + F + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + HO2 => CO2 + F + OH""", +) + +entry( + index = 374, + label = "CFO + CH3 <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + CH3 <=> CH2CO + HF""", +) + +entry( + index = 375, + label = "CFO + CH2F <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + CH2F <=> CHFCO + HF""", +) + +entry( + index = 376, + label = "CFO + CFO <=> CO + CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + CFO <=> CO + CF2O""", +) + +entry( + index = 377, + label = "CFO + CHF2 <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + CHF2 <=> CF2CO + HF""", +) + +entry( + index = 378, + label = "CFO + CF2 <=> CF3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + CF2 <=> CF3 + CO""", +) + +entry( + index = 379, + label = "CH3-CH2F <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.83e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+68,'cm^3/(mol*s)'), n=-14.94, Ea=(75710,'cal/mol'), T0=(1,'K')), alpha=0.652, T3=(10,'K'), T1=(1496,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CH3-CH2F <=> C2H4 + HF""", +) + +entry( + index = 380, + label = "CH3-CHF2 <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 <=> CH2CHF + HF""", +) + +entry( + index = 381, + label = "CH3-CF3 <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF3 <=> CH2CF2 + HF""", +) + +entry( + index = 382, + label = "CH2F-CH2F <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2F <=> CH2CHF + HF""", +) + +entry( + index = 383, + label = "CH2F-CHF2 <=> CHFCHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 <=> CHFCHF[Z] + HF""", +) + +entry( + index = 384, + label = "CH2F-CHF2 <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 <=> CH2CF2 + HF""", +) + +entry( + index = 385, + label = "CH2F-CF3 <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(70700,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF3 <=> CHFCF2 + HF""", +) + +entry( + index = 386, + label = "CHF2-CHF2 <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF2 <=> CHFCF2 + HF""", +) + +entry( + index = 387, + label = "CHF2-CF3 <=> CF2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF3 <=> CF2CF2 + HF""", +) + +entry( + index = 388, + label = "CH2F-CH2 + H <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.44e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(1730,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + H <=> C2H4 + HF""", +) + +entry( + index = 389, + label = "CH3-CHF + H <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + H <=> C2H4 + HF""", +) + +entry( + index = 390, + label = "CH2F-CHF + H <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.06e+23,'cm^3/(mol*s)'), n=-3.23, Ea=(2280,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + H <=> CH2CHF + HF""", +) + +entry( + index = 391, + label = "CHF2-CH2 + H <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH2CHF + HF""", +) + +entry( + index = 392, + label = "CH3-CF2 + H <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + H <=> CH2CHF + HF""", +) + +entry( + index = 393, + label = "CHF2-CHF + H <=> CHFCHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.86e+20,'cm^3/(mol*s)'), n=-2.29, Ea=(1750,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + H <=> CHFCHF[Z] + HF""", +) + +entry( + index = 394, + label = "CHF2-CHF + H <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + H <=> CH2CF2 + HF""", +) + +entry( + index = 395, + label = "CH2F-CF2 + H <=> CHFCHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H <=> CHFCHF[Z] + HF""", +) + +entry( + index = 396, + label = "CH2F-CF2 + H <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.36e+19,'cm^3/(mol*s)'), n=-2.26, Ea=(1660,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H <=> CH2CF2 + HF""", +) + +entry( + index = 397, + label = "CF3-CH2 + H <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+21,'cm^3/(mol*s)'), n=-2.27, Ea=(2240,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + H <=> CH2CF2 + HF""", +) + +entry( + index = 398, + label = "CF3-CHF + H <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + H <=> CHFCF2 + HF""", +) + +entry( + index = 399, + label = "CHF2-CF2 + H <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.81e+22,'cm^3/(mol*s)'), n=-2.92, Ea=(3070,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + H <=> CHFCF2 + HF""", +) + +entry( + index = 400, + label = "CF3-CF2 + H <=> CF2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + H <=> CF2CF2 + HF""", +) + +entry( + index = 401, + label = "CH2F-CH2 + H <=> CH3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + H <=> CH3 + CH2F""", +) + +entry( + index = 402, + label = "CH3-CHF + H <=> CH3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + H <=> CH3 + CH2F""", +) + +entry( + index = 403, + label = "CH2F-CHF + H <=> CH2F + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + H <=> CH2F + CH2F""", +) + +entry( + index = 404, + label = "CHF2-CH2 + H <=> CH3 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", +) + +entry( + index = 405, + label = "CH3-CF2 + H <=> CH3 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", +) + +entry( + index = 406, + label = "CHF2-CHF + H <=> CH2F + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + H <=> CH2F + CHF2""", +) + +entry( + index = 407, + label = "CH2F-CF2 + H <=> CH2F + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H <=> CH2F + CHF2""", +) + +entry( + index = 408, + label = "CF3-CH2 + H <=> CH3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + H <=> CH3 + CF3""", +) + +entry( + index = 409, + label = "CF3-CHF + H <=> CF3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", +) + +entry( + index = 410, + label = "CHF2-CF2 + H <=> CHF2 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + H <=> CHF2 + CHF2""", +) + +entry( + index = 411, + label = "CF3-CF2 + H <=> CHF2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + H <=> CHF2 + CF3""", +) + +entry( + index = 412, + label = "CH2F-CH2 + H <=> CH3-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.19e+35,'cm^3/(mol*s)'), n=-8.51, Ea=(8140,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + H <=> CH3-CH2F""", +) + +entry( + index = 413, + label = "CH3-CHF + H <=> CH3-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.57e+38,'cm^3/(mol*s)'), n=-9.24, Ea=(7360,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + H <=> CH3-CH2F""", +) + +entry( + index = 414, + label = "CH2F-CHF + H <=> CH2F-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.56e+45,'cm^3/(mol*s)'), n=-10.8, Ea=(8070,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + H <=> CH2F-CH2F""", +) + +entry( + index = 415, + label = "CHF2-CH2 + H <=> CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.96e+37,'cm^3/(mol*s)'), n=-9.05, Ea=(7160,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH3-CHF2""", +) + +entry( + index = 416, + label = "CH3-CF2 + H <=> CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.11e+40,'cm^3/(mol*s)'), n=-9.59, Ea=(7190,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + H <=> CH3-CHF2""", +) + +entry( + index = 417, + label = "CHF2-CHF + H <=> CH2F-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-10.6, Ea=(7520,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + H <=> CH2F-CHF2""", +) + +entry( + index = 418, + label = "CH2F-CF2 + H <=> CH2F-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.74e+43,'cm^3/(mol*s)'), n=-10.5, Ea=(7670,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H <=> CH2F-CHF2""", +) + +entry( + index = 419, + label = "CF3-CH2 + H <=> CH3-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.27e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(7360,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + H <=> CH3-CF3""", +) + +entry( + index = 420, + label = "CHF2-CF2 + H <=> CHF2-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.77e+46,'cm^3/(mol*s)'), n=-10.8, Ea=(8980,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + H <=> CHF2-CHF2""", +) + +entry( + index = 421, + label = "CF3-CF2 + H <=> CHF2-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + H <=> CHF2-CF3""", +) + +entry( + index = 422, + label = "CH3 + CH2F <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH2F <=> C2H4 + HF""", +) + +entry( + index = 423, + label = "CH2F + CH2F <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CH2F <=> CH2CHF + HF""", +) + +entry( + index = 424, + label = "CH3 + CHF2 <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CHF2 <=> CH2CHF + HF""", +) + +entry( + index = 425, + label = "CH2F + CHF2 <=> CHFCHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CHF2 <=> CHFCHF[Z] + HF""", +) + +entry( + index = 426, + label = "CH2F + CHF2 <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CHF2 <=> CH2CF2 + HF""", +) + +entry( + index = 427, + label = "CH3 + CF3 <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CF3 <=> CH2CF2 + HF""", +) + +entry( + index = 428, + label = "CHF2 + CHF2 <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CHF2 <=> CHFCF2 + HF""", +) + +entry( + index = 429, + label = "CHF2 + CF3 <=> CF2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CF3 <=> CF2CF2 + HF""", +) + +entry( + index = 430, + label = "C2H5 + CH2F <=> C3H6 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + CH2F <=> C3H6 + HF""", +) + +entry( + index = 431, + label = "CHF2 + CH3 <=> CH4 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CH3 <=> CH4 + CF2""", +) + +entry( + index = 432, + label = "CH3 + CH2F <=> CH3-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.57e+31,'cm^3/(mol*s)'), n=-6.27, Ea=(4440,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH2F <=> CH3-CH2F""", +) + +entry( + index = 433, + label = "CH2F + CH2F <=> CH2F-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.37e+24,'cm^3/(mol*s)'), n=-3.79, Ea=(2290,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CH2F <=> CH2F-CH2F""", +) + +entry( + index = 434, + label = "CH3 + CHF2 <=> CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+35,'cm^3/(mol*s)'), n=-7.69, Ea=(5760,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CHF2 <=> CH3-CHF2""", +) + +entry( + index = 435, + label = "CH2F + CHF2 <=> CH2F-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.61e+38,'cm^3/(mol*s)'), n=-8.36, Ea=(6940,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CHF2 <=> CH2F-CHF2""", +) + +entry( + index = 436, + label = "CH3 + CF3 <=> CH3-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.78e+33,'cm^3/(mol*s)'), n=-6.64, Ea=(5020,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CF3 <=> CH3-CF3""", +) + +entry( + index = 437, + label = "CHF2 + CHF2 <=> CHF2-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.26e+24,'cm^3/(mol*s)'), n=-3.5, Ea=(3360,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CHF2 <=> CHF2-CHF2""", +) + +entry( + index = 438, + label = "CHF2 + CF3 <=> CHF2-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CF3 <=> CHF2-CF3""", +) + +entry( + index = 439, + label = "CF3 + CF3 <=> CF3-CF3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", +) + +entry( + index = 440, + label = "CH2F-CH2 + H <=> CH3-CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + H <=> CH3-CHF + H""", +) + +entry( + index = 441, + label = "CHF2-CH2 + H <=> CH3-CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", +) + +entry( + index = 442, + label = "CH2F-CF2 + H <=> CHF2-CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H <=> CHF2-CHF + H""", +) + +entry( + index = 443, + label = "CF3-CF3 + H <=> CF3-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF3 + H <=> CF3-CF2 + HF""", +) + +entry( + index = 444, + label = "CH3F + CH2(S) <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + CH2(S) <=> C2H4 + HF""", +) + +entry( + index = 445, + label = "CH2F2 + CH2(S) <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + CH2(S) <=> CH2CHF + HF""", +) + +entry( + index = 446, + label = "CHF3 + CH2(S) <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF3 + CH2(S) <=> CH2CF2 + HF""", +) + +entry( + index = 447, + label = "CF4 + CH2(S) <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF4 + CH2(S) <=> CHFCF2 + HF""", +) + +entry( + index = 448, + label = "CH4 + CHF <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH4 + CHF <=> C2H4 + HF""", +) + +entry( + index = 449, + label = "CH3F + CHF <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + CHF <=> CH2CHF + HF""", +) + +entry( + index = 450, + label = "CH2F2 + CHF <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + CHF <=> CH2CF2 + HF""", +) + +entry( + index = 451, + label = "CH2F2 + CHF <=> CHFCHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + CHF <=> CHFCHF[Z] + HF""", +) + +entry( + index = 452, + label = "CHF3 + CHF <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF3 + CHF <=> CHFCF2 + HF""", +) + +entry( + index = 453, + label = "CF4 + CHF <=> CF2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF4 + CHF <=> CF2CF2 + HF""", +) + +entry( + index = 454, + label = "CH4 + CF2 <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH4 + CF2 <=> CH2CHF + HF""", +) + +entry( + index = 455, + label = "CH3F + CF2 <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + CF2 <=> CH2CF2 + HF""", +) + +entry( + index = 456, + label = "CH3F + CF2 <=> CHFCHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + CF2 <=> CHFCHF[Z] + HF""", +) + +entry( + index = 457, + label = "CH2F2 + CF2 <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + CF2 <=> CHFCF2 + HF""", +) + +entry( + index = 458, + label = "CHF3 + CF2 <=> CF2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF3 + CF2 <=> CF2CF2 + HF""", +) + +entry( + index = 459, + label = "CF4 + CF2 => CF3-CF3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(51000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF4 + CF2 => CF3-CF3""", +) + +entry( + index = 460, + label = "CH3 + CH2F <=> CH4 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH2F <=> CH4 + CHF""", +) + +entry( + index = 461, + label = "CH2F + CH2F <=> CH3F + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CH2F <=> CH3F + CHF""", +) + +entry( + index = 462, + label = "CHF2 + CH2F <=> CH2F2 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CH2F <=> CH2F2 + CHF""", +) + +entry( + index = 463, + label = "CF3 + CH2F <=> CHF3 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + CH2F <=> CHF3 + CHF""", +) + +entry( + index = 464, + label = "CH2F + CHF2 <=> CH3F + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CHF2 <=> CH3F + CF2""", +) + +entry( + index = 465, + label = "CHF2 + CHF2 <=> CH2F2 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CHF2 <=> CH2F2 + CF2""", +) + +entry( + index = 466, + label = "CF3 + CHF2 <=> CHF3 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + CHF2 <=> CHF3 + CF2""", +) + +entry( + index = 467, + label = "CH3-CH2F + H <=> CH2F-CH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + H <=> CH2F-CH2 + H2""", +) + +entry( + index = 468, + label = "CH3-CH2F + O <=> CH2F-CH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + O <=> CH2F-CH2 + OH""", +) + +entry( + index = 469, + label = "CH3-CH2F + OH <=> CH2F-CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(223,'cm^3/(mol*s)'), n=3.58, Ea=(1040,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + OH <=> CH2F-CH2 + H2O""", +) + +entry( + index = 470, + label = "CH3-CH2F + H <=> CH3-CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + H <=> CH3-CHF + H2""", +) + +entry( + index = 471, + label = "CH3-CH2F + O <=> CH3-CHF + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + O <=> CH3-CHF + OH""", +) + +entry( + index = 472, + label = "CH3-CH2F + OH <=> CH3-CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(19400,'cm^3/(mol*s)'), n=2.85, Ea=(250,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + OH <=> CH3-CHF + H2O""", +) + +entry( + index = 473, + label = "CH3-CHF2 + H <=> CHF2-CH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + H <=> CHF2-CH2 + H2""", +) + +entry( + index = 474, + label = "CH3-CHF2 + O <=> CHF2-CH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + O <=> CHF2-CH2 + OH""", +) + +entry( + index = 475, + label = "CH3-CHF2 + OH <=> CHF2-CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1132,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + OH <=> CHF2-CH2 + H2O""", +) + +entry( + index = 476, + label = "CH3-CHF2 + H <=> CH3-CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(9300,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + H <=> CH3-CF2 + H2""", +) + +entry( + index = 477, + label = "CH3-CHF2 + O <=> CH3-CF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+07,'cm^3/(mol*s)'), n=1.6, Ea=(6300,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + O <=> CH3-CF2 + OH""", +) + +entry( + index = 478, + label = "CH3-CHF2 + OH <=> CH3-CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(1332,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + OH <=> CH3-CF2 + H2O""", +) + +entry( + index = 479, + label = "CH3-CF3 + H <=> CF3-CH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=1.1, Ea=(12700,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF3 + H <=> CF3-CH2 + H2""", +) + +entry( + index = 480, + label = "CH3-CF3 + O <=> CF3-CH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=1.1, Ea=(9700,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF3 + O <=> CF3-CH2 + OH""", +) + +entry( + index = 481, + label = "CH3-CF3 + OH <=> CF3-CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.08e+09,'cm^3/(mol*s)'), n=1.1, Ea=(4670,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF3 + OH <=> CF3-CH2 + H2O""", +) + +entry( + index = 482, + label = "CH2F-CH2F + H <=> CH2F-CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2F + H <=> CH2F-CHF + H2""", +) + +entry( + index = 483, + label = "CH2F-CH2F + O <=> CH2F-CHF + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2F + O <=> CH2F-CHF + OH""", +) + +entry( + index = 484, + label = "CH2F-CH2F + OH <=> CH2F-CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.16e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1610,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2F + OH <=> CH2F-CHF + H2O""", +) + +entry( + index = 485, + label = "CH2F-CHF2 + H <=> CHF2-CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + H <=> CHF2-CHF + H2""", +) + +entry( + index = 486, + label = "CH2F-CHF2 + O <=> CHF2-CHF + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + O <=> CHF2-CHF + OH""", +) + +entry( + index = 487, + label = "CH2F-CHF2 + OH <=> CHF2-CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.05e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + OH <=> CHF2-CHF + H2O""", +) + +entry( + index = 488, + label = "CH2F-CHF2 + H <=> CH2F-CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + H <=> CH2F-CF2 + H2""", +) + +entry( + index = 489, + label = "CH2F-CHF2 + O <=> CH2F-CF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.7, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + O <=> CH2F-CF2 + OH""", +) + +entry( + index = 490, + label = "CH2F-CHF2 + OH <=> CH2F-CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.06e+07,'cm^3/(mol*s)'), n=1.7, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + OH <=> CH2F-CF2 + H2O""", +) + +entry( + index = 491, + label = "CH2F-CF3 + H <=> CF3-CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(10500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF3 + H <=> CF3-CHF + H2""", +) + +entry( + index = 492, + label = "CH2F-CF3 + O <=> CF3-CHF + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(7500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF3 + O <=> CF3-CHF + OH""", +) + +entry( + index = 493, + label = "CH2F-CF3 + OH <=> CF3-CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2524,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF3 + OH <=> CF3-CHF + H2O""", +) + +entry( + index = 494, + label = "CHF2-CHF2 + H <=> CHF2-CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + H <=> CHF2-CF2 + H2""", +) + +entry( + index = 495, + label = "CHF2-CHF2 + O <=> CHF2-CF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(7600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + O <=> CHF2-CF2 + OH""", +) + +entry( + index = 496, + label = "CHF2-CHF2 + OH <=> CHF2-CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2643,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + OH <=> CHF2-CF2 + H2O""", +) + +entry( + index = 497, + label = "CHF2-CF3 + H <=> CF3-CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF3 + H <=> CF3-CF2 + H2""", +) + +entry( + index = 498, + label = "CHF2-CF3 + O <=> CF3-CF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF3 + O <=> CF3-CF2 + OH""", +) + +entry( + index = 499, + label = "CHF2-CF3 + OH <=> CF3-CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF3 + OH <=> CF3-CF2 + H2O""", +) + +entry( + index = 500, + label = "CH3-CHF + H2O2 <=> CH3-CH2F + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + H2O2 <=> CH3-CH2F + HO2""", +) + +entry( + index = 501, + label = "CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2""", +) + +entry( + index = 502, + label = "CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2""", +) + +entry( + index = 503, + label = "CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2""", +) + +entry( + index = 504, + label = "CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2""", +) + +entry( + index = 505, + label = "CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2""", +) + +entry( + index = 506, + label = "CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2""", +) + +entry( + index = 507, + label = "CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2""", +) + +entry( + index = 508, + label = "CF3-CH2 + H2O2 <=> CH3-CF3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + H2O2 <=> CH3-CF3 + HO2""", +) + +entry( + index = 509, + label = "CF3-CHF + H2O2 <=> CH2F-CF3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + H2O2 <=> CH2F-CF3 + HO2""", +) + +entry( + index = 510, + label = "CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2""", +) + +entry( + index = 511, + label = "CH3-CH2F + CH3 <=> CH2F-CH2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + CH3 <=> CH2F-CH2 + CH4""", +) + +entry( + index = 512, + label = "CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4""", +) + +entry( + index = 513, + label = "CH3-CH2F + CH3 <=> CH3-CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + CH3 <=> CH3-CHF + CH4""", +) + +entry( + index = 514, + label = "CH3-CH2F + C2H3 <=> CH3-CHF + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + C2H3 <=> CH3-CHF + C2H4""", +) + +entry( + index = 515, + label = "CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4""", +) + +entry( + index = 516, + label = "CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4""", +) + +entry( + index = 517, + label = "CH3-CHF2 + CH3 <=> CH3-CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + CH3 <=> CH3-CF2 + CH4""", +) + +entry( + index = 518, + label = "CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4""", +) + +entry( + index = 519, + label = "CH3-CF3 + CH3 <=> CF3-CH2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF3 + CH3 <=> CF3-CH2 + CH4""", +) + +entry( + index = 520, + label = "CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4""", +) + +entry( + index = 521, + label = "CH2F-CH2F + CH3 <=> CH2F-CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2F + CH3 <=> CH2F-CHF + CH4""", +) + +entry( + index = 522, + label = "CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4""", +) + +entry( + index = 523, + label = "CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4""", +) + +entry( + index = 524, + label = "CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4""", +) + +entry( + index = 525, + label = "CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4""", +) + +entry( + index = 526, + label = "CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4""", +) + +entry( + index = 527, + label = "CH2F-CF3 + CH3 <=> CF3-CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF3 + CH3 <=> CF3-CHF + CH4""", +) + +entry( + index = 528, + label = "CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4""", +) + +entry( + index = 529, + label = "CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4""", +) + +entry( + index = 530, + label = "CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4""", +) + +entry( + index = 531, + label = "CHF2-CF3 + CH3 <=> CF3-CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF3 + CH3 <=> CF3-CF2 + CH4""", +) + +entry( + index = 532, + label = "CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4""", +) + +entry( + index = 533, + label = "CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6""", +) + +entry( + index = 534, + label = "CHF2-CF3 + C3H7 <=> CF3-CF2 + C3H8", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CHF2-CF3 + C3H7 <=> CF3-CF2 + C3H8""", +) + +entry( + index = 535, + label = "CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F""", +) + +entry( + index = 536, + label = "CH3-CH2F + CH2F <=> CH3-CHF + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + CH2F <=> CH3-CHF + CH3F""", +) + +entry( + index = 537, + label = "CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F""", +) + +entry( + index = 538, + label = "CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F""", +) + +entry( + index = 539, + label = "CH3-CF3 + CH2F <=> CF3-CH2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF3 + CH2F <=> CF3-CH2 + CH3F""", +) + +entry( + index = 540, + label = "CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F""", +) + +entry( + index = 541, + label = "CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F""", +) + +entry( + index = 542, + label = "CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F""", +) + +entry( + index = 543, + label = "CH2F-CF3 + CH2F <=> CF3-CHF + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF3 + CH2F <=> CF3-CHF + CH3F""", +) + +entry( + index = 544, + label = "CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F""", +) + +entry( + index = 545, + label = "CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F""", +) + +entry( + index = 546, + label = "CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2""", +) + +entry( + index = 547, + label = "CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2""", +) + +entry( + index = 548, + label = "CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2""", +) + +entry( + index = 549, + label = "CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2""", +) + +entry( + index = 550, + label = "CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2""", +) + +entry( + index = 551, + label = "CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2""", +) + +entry( + index = 552, + label = "CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2""", +) + +entry( + index = 553, + label = "CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2""", +) + +entry( + index = 554, + label = "CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2""", +) + +entry( + index = 555, + label = "CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2""", +) + +entry( + index = 556, + label = "CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2""", +) + +entry( + index = 557, + label = "CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3""", +) + +entry( + index = 558, + label = "CH3-CH2F + CF3 <=> CH3-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + CF3 <=> CH3-CHF + CHF3""", +) + +entry( + index = 559, + label = "CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3""", +) + +entry( + index = 560, + label = "CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3""", +) + +entry( + index = 561, + label = "CH3-CF3 + CF3 <=> CF3-CH2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.45e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF3 + CF3 <=> CF3-CH2 + CHF3""", +) + +entry( + index = 562, + label = "CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3""", +) + +entry( + index = 563, + label = "CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3""", +) + +entry( + index = 564, + label = "CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3""", +) + +entry( + index = 565, + label = "CH2F-CF3 + CF3 <=> CF3-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF3 + CF3 <=> CF3-CHF + CHF3""", +) + +entry( + index = 566, + label = "CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3""", +) + +entry( + index = 567, + label = "CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3""", +) + +entry( + index = 568, + label = "CF3-CF3 + CF3 <=> CF4 + CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF3 + CF3 <=> CF4 + CF3-CF2""", +) + +entry( + index = 569, + label = "CF3-CHF <=> CHFCF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CF3-CHF <=> CHFCF2 + F""", +) + +entry( + index = 570, + label = "CF3-CF2 <=> CF2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", +) + +entry( + index = 571, + label = "CH3-CHF + O2 <=> CH2CHF + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+18,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + O2 <=> CH2CHF + HO2""", +) + +entry( + index = 572, + label = "CH3-CF2 + O2 <=> CH2CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + O2 <=> CH2CF2 + HO2""", +) + +entry( + index = 573, + label = "CH2F-CH2 + O2 <=> CH2CHF + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+18,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + O2 <=> CH2CHF + HO2""", +) + +entry( + index = 574, + label = "CH2F-CHF + O2 <=> CHFCHF[Z] + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + O2 <=> CHFCHF[Z] + HO2""", +) + +entry( + index = 575, + label = "CH2F-CF2 + O2 <=> CHFCF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + O2 <=> CHFCF2 + HO2""", +) + +entry( + index = 576, + label = "CHF2-CH2 + O2 <=> CH2CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + O2 <=> CH2CF2 + HO2""", +) + +entry( + index = 577, + label = "CHF2-CHF + O2 <=> CHFCF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + O2 <=> CHFCF2 + HO2""", +) + +entry( + index = 578, + label = "CHF2-CF2 + O2 <=> CF2CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + O2 <=> CF2CF2 + HO2""", +) + +entry( + index = 579, + label = "CF3-CH2 + O2 => CF3 + CH2O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + O2 => CF3 + CH2O + O""", +) + +entry( + index = 580, + label = "CF3-CHF + O2 => CF3 + CHFO + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + O2 => CF3 + CHFO + O""", +) + +entry( + index = 581, + label = "CF3-CF2 + O2 => CF3 + CF2O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2O + O""", +) + +entry( + index = 582, + label = "CH2F-CH2 + O <=> CH2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + O <=> CH2CO + HF + H""", +) + +entry( + index = 583, + label = "CHF2-CH2 + O <=> CHFCO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + O <=> CHFCO + HF + H""", +) + +entry( + index = 584, + label = "CF3-CH2 + O <=> CF2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + O <=> CF2CO + HF + H""", +) + +entry( + index = 585, + label = "CH3-CHF + O <=> CH2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + O <=> CH2CO + HF + H""", +) + +entry( + index = 586, + label = "CH2F-CHF + O <=> CHFCO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + O <=> CHFCO + HF + H""", +) + +entry( + index = 587, + label = "CHF2-CHF + O <=> CF2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + O <=> CF2CO + HF + H""", +) + +entry( + index = 588, + label = "CF3-CHF + O => CF3 + CFO + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + O => CF3 + CFO + H""", +) + +entry( + index = 589, + label = "CH3-CF2 + O <=> CH2CO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + O <=> CH2CO + HF + F""", +) + +entry( + index = 590, + label = "CH2F-CF2 + O <=> CHFCO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + O <=> CHFCO + HF + F""", +) + +entry( + index = 591, + label = "CHF2-CF2 + O <=> CF2CO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + O <=> CF2CO + HF + F""", +) + +entry( + index = 592, + label = "CF3-CF2 + O => CF3 + CFO + F", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + O => CF3 + CFO + F""", +) + +entry( + index = 593, + label = "CH2F-CH2 + O <=> CH2O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + O <=> CH2O + CH2F""", +) + +entry( + index = 594, + label = "CHF2-CH2 + O <=> CH2O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", +) + +entry( + index = 595, + label = "CF3-CH2 + O <=> CH2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + O <=> CH2O + CF3""", +) + +entry( + index = 596, + label = "CH3-CHF + O <=> CHFO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + O <=> CHFO + CH3""", +) + +entry( + index = 597, + label = "CH2F-CHF + O <=> CHFO + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + O <=> CHFO + CH2F""", +) + +entry( + index = 598, + label = "CHF2-CHF + O <=> CHFO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + O <=> CHFO + CHF2""", +) + +entry( + index = 599, + label = "CF3-CHF + O <=> CHFO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + O <=> CHFO + CF3""", +) + +entry( + index = 600, + label = "CH3-CF2 + O <=> CF2O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + O <=> CF2O + CH3""", +) + +entry( + index = 601, + label = "CH2F-CF2 + O <=> CF2O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + O <=> CF2O + CH2F""", +) + +entry( + index = 602, + label = "CHF2-CF2 + O <=> CF2O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + O <=> CF2O + CHF2""", +) + +entry( + index = 603, + label = "CF3-CF2 + O <=> CF2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + O <=> CF2O + CF3""", +) + +entry( + index = 604, + label = "CH2F-CH2 + OH => CH2CO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + OH => CH2CO + HF + H2""", +) + +entry( + index = 605, + label = "CHF2-CH2 + OH => CHFCO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + OH => CHFCO + HF + H2""", +) + +entry( + index = 606, + label = "CF3-CH2 + OH => CF2CO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + OH => CF2CO + HF + H2""", +) + +entry( + index = 607, + label = "CH3-CHF + OH => CH2CO + H2 + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + OH => CH2CO + H2 + HF""", +) + +entry( + index = 608, + label = "CH2F-CHF + OH => CH2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + OH => CH2CO + HF + HF""", +) + +entry( + index = 609, + label = "CHF2-CHF + OH => CHFCO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + OH => CHFCO + HF + HF""", +) + +entry( + index = 610, + label = "CF3-CHF + OH => CF2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + OH => CF2CO + HF + HF""", +) + +entry( + index = 611, + label = "CH3-CF2 + OH => CH2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + OH => CH2CO + HF + HF""", +) + +entry( + index = 612, + label = "CH2F-CF2 + OH => CHFCO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + OH => CHFCO + HF + HF""", +) + +entry( + index = 613, + label = "CHF2-CF2 + OH => CF2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + OH => CF2CO + HF + HF""", +) + +entry( + index = 614, + label = "CF3-CF2 + OH => CF3 + CFO + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + OH => CF3 + CFO + HF""", +) + +entry( + index = 615, + label = "CH2F-CH2 + OH <=> CH2CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + OH <=> CH2CHF + H2O""", +) + +entry( + index = 616, + label = "CHF2-CH2 + OH <=> CH2CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + OH <=> CH2CF2 + H2O""", +) + +entry( + index = 617, + label = "CH3-CHF + OH <=> CH2CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + OH <=> CH2CHF + H2O""", +) + +entry( + index = 618, + label = "CH2F-CHF + OH <=> CHFCHF[Z] + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + OH <=> CHFCHF[Z] + H2O""", +) + +entry( + index = 619, + label = "CHF2-CHF + OH <=> CHFCF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + OH <=> CHFCF2 + H2O""", +) + +entry( + index = 620, + label = "CH3-CF2 + OH <=> CH2CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + OH <=> CH2CF2 + H2O""", +) + +entry( + index = 621, + label = "CH2F-CF2 + OH <=> CHFCF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + OH <=> CHFCF2 + H2O""", +) + +entry( + index = 622, + label = "CHF2-CF2 + OH <=> CF2CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + OH <=> CF2CF2 + H2O""", +) + +entry( + index = 623, + label = "CH2F-CH2 + CH3 <=> CH2CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + CH3 <=> CH2CHF + CH4""", +) + +entry( + index = 624, + label = "CHF2-CH2 + CH3 <=> CH2CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + CH3 <=> CH2CF2 + CH4""", +) + +entry( + index = 625, + label = "CH3-CHF + CH3 <=> CH2CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + CH3 <=> CH2CHF + CH4""", +) + +entry( + index = 626, + label = "CH2F-CHF + CH3 <=> CHFCHF[Z] + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + CH3 <=> CHFCHF[Z] + CH4""", +) + +entry( + index = 627, + label = "CHF2-CHF + CH3 <=> CHFCF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + CH3 <=> CHFCF2 + CH4""", +) + +entry( + index = 628, + label = "CH3-CF2 + CH3 <=> CH2CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + CH3 <=> CH2CF2 + CH4""", +) + +entry( + index = 629, + label = "CH2F-CF2 + CH3 <=> CHFCF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + CH3 <=> CHFCF2 + CH4""", +) + +entry( + index = 630, + label = "CHF2-CF2 + CH3 <=> CF2CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + CH3 <=> CF2CF2 + CH4""", +) + +entry( + index = 631, + label = "CH3-CHF + HO2 => CH3 + CHFO + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + HO2 => CH3 + CHFO + OH""", +) + +entry( + index = 632, + label = "CH3-CF2 + HO2 => CH3 + CF2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + HO2 => CH3 + CF2O + OH""", +) + +entry( + index = 633, + label = "CH2F-CH2 + HO2 => CH2F + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + HO2 => CH2F + CH2O + OH""", +) + +entry( + index = 634, + label = "CH2F-CHF + HO2 => CH2F + CHFO + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + HO2 => CH2F + CHFO + OH""", +) + +entry( + index = 635, + label = "CH2F-CF2 + HO2 => CH2F + CF2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + HO2 => CH2F + CF2O + OH""", +) + +entry( + index = 636, + label = "CHF2-CH2 + HO2 => CHF2 + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + HO2 => CHF2 + CH2O + OH""", +) + +entry( + index = 637, + label = "CHF2-CHF + HO2 => CHF2 + CHFO + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + HO2 => CHF2 + CHFO + OH""", +) + +entry( + index = 638, + label = "CHF2-CF2 + HO2 => CHF2 + CF2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + HO2 => CHF2 + CF2O + OH""", +) + +entry( + index = 639, + label = "CF3-CH2 + HO2 => CF3 + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + HO2 => CF3 + CH2O + OH""", +) + +entry( + index = 640, + label = "CF3-CHF + HO2 => CF3 + CHFO + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + HO2 => CF3 + CHFO + OH""", +) + +entry( + index = 641, + label = "CF3-CF2 + HO2 => CF3 + CF2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + HO2 => CF3 + CF2O + OH""", +) + +entry( + index = 642, + label = "CH3-CHF + HO2 <=> CH2CHF + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + HO2 <=> CH2CHF + H2O2""", +) + +entry( + index = 643, + label = "CH3-CF2 + HO2 <=> CH2CF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + HO2 <=> CH2CF2 + H2O2""", +) + +entry( + index = 644, + label = "CH2F-CH2 + HO2 <=> CH2CHF + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + HO2 <=> CH2CHF + H2O2""", +) + +entry( + index = 645, + label = "CH2F-CHF + HO2 <=> CHFCHF[Z] + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + HO2 <=> CHFCHF[Z] + H2O2""", +) + +entry( + index = 646, + label = "CH2F-CF2 + HO2 <=> CHFCF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + HO2 <=> CHFCF2 + H2O2""", +) + +entry( + index = 647, + label = "CHF2-CH2 + HO2 <=> CH2CF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + HO2 <=> CH2CF2 + H2O2""", +) + +entry( + index = 648, + label = "CHF2-CHF + HO2 <=> CHFCF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + HO2 <=> CHFCF2 + H2O2""", +) + +entry( + index = 649, + label = "CHF2-CF2 + HO2 <=> CF2CF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + HO2 <=> CF2CF2 + H2O2""", +) + +entry( + index = 650, + label = "CH3-CHF + HO2 <=> CH3-CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + HO2 <=> CH3-CH2F + O2""", +) + +entry( + index = 651, + label = "CH3-CF2 + HO2 <=> CH3-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + HO2 <=> CH3-CHF2 + O2""", +) + +entry( + index = 652, + label = "CH2F-CH2 + HO2 <=> CH3-CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + HO2 <=> CH3-CH2F + O2""", +) + +entry( + index = 653, + label = "CH2F-CHF + HO2 <=> CH2F-CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + HO2 <=> CH2F-CH2F + O2""", +) + +entry( + index = 654, + label = "CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2""", +) + +entry( + index = 655, + label = "CHF2-CH2 + HO2 <=> CH3-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + HO2 <=> CH3-CHF2 + O2""", +) + +entry( + index = 656, + label = "CHF2-CHF + HO2 <=> CH2F-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + HO2 <=> CH2F-CHF2 + O2""", +) + +entry( + index = 657, + label = "CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2""", +) + +entry( + index = 658, + label = "CF3-CH2 + HO2 <=> CH3-CF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + HO2 <=> CH3-CF3 + O2""", +) + +entry( + index = 659, + label = "CF3-CHF + HO2 <=> CH2F-CF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + HO2 <=> CH2F-CF3 + O2""", +) + +entry( + index = 660, + label = "CF3-CF2 + HO2 <=> CHF2-CF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + HO2 <=> CHF2-CF3 + O2""", +) + +entry( + index = 661, + label = "CH3-CHF + CH2O <=> CH3-CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + CH2O <=> CH3-CH2F + HCO""", +) + +entry( + index = 662, + label = "CH3-CF2 + CH2O <=> CH3-CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + CH2O <=> CH3-CHF2 + HCO""", +) + +entry( + index = 663, + label = "CH2F-CH2 + CH2O <=> CH3-CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + CH2O <=> CH3-CH2F + HCO""", +) + +entry( + index = 664, + label = "CH2F-CHF + CH2O <=> CH2F-CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + CH2O <=> CH2F-CH2F + HCO""", +) + +entry( + index = 665, + label = "CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO""", +) + +entry( + index = 666, + label = "CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO""", +) + +entry( + index = 667, + label = "CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO""", +) + +entry( + index = 668, + label = "CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO""", +) + +entry( + index = 669, + label = "CF3-CH2 + CH2O <=> CH3-CF3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + CH2O <=> CH3-CF3 + HCO""", +) + +entry( + index = 670, + label = "CF3-CHF + CH2O <=> CH2F-CF3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + CH2O <=> CH2F-CF3 + HCO""", +) + +entry( + index = 671, + label = "CF3-CF2 + CH2O <=> CHF2-CF3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + CH2O <=> CHF2-CF3 + HCO""", +) + +entry( + index = 672, + label = "CH2CHF <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.03e+14,'s^-1'), n=0, Ea=(73505,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.49e+16,'cm^3/(mol*s)'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CH2CHF <=> C2H2 + HF""", +) + +entry( + index = 673, + label = "CH2CF2 <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CH2CF2 <=> C2HF + HF""", +) + +entry( + index = 674, + label = "CHFCHF[Z] <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CHFCHF[Z] <=> C2HF + HF""", +) + +entry( + index = 675, + label = "CHFCF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CHFCF2 <=> C2F2 + HF""", +) + +entry( + index = 676, + label = "CF2CF2 <=> CF2 + CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(68070,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CF2CF2 <=> CF2 + CF2""", +) + +entry( + index = 677, + label = "CH2(S) + CHF <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CHF <=> C2H2 + HF""", +) + +entry( + index = 678, + label = "CH2(S) + CF2 <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CF2 <=> C2HF + HF""", +) + +entry( + index = 679, + label = "CHF + CHF <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + CHF <=> C2HF + HF""", +) + +entry( + index = 680, + label = "CHF + CF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", +) + +entry( + index = 681, + label = "CH2(S) + CHF <=> CH2CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CHF <=> CH2CHF""", +) + +entry( + index = 682, + label = "CH2(S) + CF2 <=> CH2CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CF2 <=> CH2CF2""", +) + +entry( + index = 683, + label = "CHF + CHF <=> CHFCHF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + CHF <=> CHFCHF[Z]""", +) + +entry( + index = 684, + label = "CHF + CF2 <=> CHFCF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + CF2 <=> CHFCF2""", +) + +entry( + index = 685, + label = "CH2(S) + CHF <=> CH2CF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CHF <=> CH2CF + H""", +) + +entry( + index = 686, + label = "CH2(S) + CHF <=> CHFCH[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CHF <=> CHFCH[Z] + H""", +) + +entry( + index = 687, + label = "CH2(S) + CF2 <=> CF2CH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CF2 <=> CF2CH + H""", +) + +entry( + index = 688, + label = "CHF + CHF <=> CHFCF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + CHF <=> CHFCF[Z] + H""", +) + +entry( + index = 689, + label = "CHF + CF2 <=> CF2CF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + CF2 <=> CF2CF + H""", +) + +entry( + index = 690, + label = "CH2CF + H <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF + H <=> C2H2 + HF""", +) + +entry( + index = 691, + label = "CHFCH[Z] + H <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCH[Z] + H <=> C2H2 + HF""", +) + +entry( + index = 692, + label = "CF2CH + H <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CH + H <=> C2HF + HF""", +) + +entry( + index = 693, + label = "CHFCF[Z] + H <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF[Z] + H <=> C2HF + HF""", +) + +entry( + index = 694, + label = "CF2CF + H <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF + H <=> C2F2 + HF""", +) + +entry( + index = 695, + label = "CH2CF + H <=> CH2CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF + H <=> CH2CHF""", +) + +entry( + index = 696, + label = "CHFCH[Z] + H <=> CH2CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCH[Z] + H <=> CH2CHF""", +) + +entry( + index = 697, + label = "CF2CH + H <=> CH2CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CH + H <=> CH2CF2""", +) + +entry( + index = 698, + label = "CHFCF[Z] + H <=> CHFCHF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF[Z] + H <=> CHFCHF[Z]""", +) + +entry( + index = 699, + label = "CF2CF + H <=> CHFCF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF + H <=> CHFCF2""", +) + +entry( + index = 700, + label = "CH2CHF + H <=> CH2F-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), + shortDesc = u"""The chemkin file reaction is CH2CHF + H <=> CH2F-CH2""", +) + +entry( + index = 701, + label = "CH2CHF + H <=> CH3-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), + shortDesc = u"""The chemkin file reaction is CH2CHF + H <=> CH3-CHF""", +) + +entry( + index = 702, + label = "CH2CF2 + H <=> CHF2-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), + shortDesc = u"""The chemkin file reaction is CH2CF2 + H <=> CHF2-CH2""", +) + +entry( + index = 703, + label = "CH2CF2 + H <=> CH3-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), + shortDesc = u"""The chemkin file reaction is CH2CF2 + H <=> CH3-CF2""", +) + +entry( + index = 704, + label = "CHFCHF[Z] + H <=> CH2F-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), + shortDesc = u"""The chemkin file reaction is CHFCHF[Z] + H <=> CH2F-CHF""", +) + +entry( + index = 705, + label = "CHFCF2 + H <=> CHF2-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), + shortDesc = u"""The chemkin file reaction is CHFCF2 + H <=> CHF2-CHF""", +) + +entry( + index = 706, + label = "CHFCF2 + H <=> CH2F-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), + shortDesc = u"""The chemkin file reaction is CHFCF2 + H <=> CH2F-CF2""", +) + +entry( + index = 707, + label = "CF2CF2 + H <=> CHF2-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), + shortDesc = u"""The chemkin file reaction is CF2CF2 + H <=> CHF2-CF2""", +) + +entry( + index = 708, + label = "CH2CHF + H <=> CHFCH[Z] + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHF + H <=> CHFCH[Z] + H2""", +) + +entry( + index = 709, + label = "CH2CHF + H <=> CH2CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHF + H <=> CH2CF + H2""", +) + +entry( + index = 710, + label = "CH2CF2 + H <=> CF2CH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(670000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF2 + H <=> CF2CH + H2""", +) + +entry( + index = 711, + label = "CHFCHF[Z] + H <=> CHFCF[Z] + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHF[Z] + H <=> CHFCF[Z] + H2""", +) + +entry( + index = 712, + label = "CHFCF2 + H <=> CF2CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + H <=> CF2CF + H2""", +) + +entry( + index = 713, + label = "C2H4 + F <=> CH2CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H4 + F <=> CH2CHF + H""", +) + +entry( + index = 714, + label = "CH2CHF + F <=> CH2CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHF + F <=> CH2CF2 + H""", +) + +entry( + index = 715, + label = "CH2CHF + F <=> CHFCHF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHF + F <=> CHFCHF[Z] + H""", +) + +entry( + index = 716, + label = "CHFCHF[Z] + F <=> CHFCF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHF[Z] + F <=> CHFCF2 + H""", +) + +entry( + index = 717, + label = "CHFCF2 + F <=> CF2CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + F <=> CF2CF2 + H""", +) + +entry( + index = 718, + label = "CF2CF2 + F <=> CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF2 + F <=> CF3-CF2""", +) + +entry( + index = 719, + label = "CH2CHF + O <=> CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHF + O <=> CH2F + HCO""", +) + +entry( + index = 720, + label = "CHFCHF[Z] + O <=> CH2F + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHF[Z] + O <=> CH2F + CFO""", +) + +entry( + index = 721, + label = "CH2CF2 + O <=> CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF2 + O <=> CHF2 + HCO""", +) + +entry( + index = 722, + label = "CHFCF2 + O <=> CHF2 + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CHF2 + CFO""", +) + +entry( + index = 723, + label = "CHFCF2 + O <=> CF2 + CHFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CF2 + CHFO""", +) + +entry( + index = 724, + label = "CHFCF2 + O <=> CHF + CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CHF + CF2O""", +) + +entry( + index = 725, + label = "CF2CF2 + O <=> CF2 + CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF2 + O <=> CF2 + CF2O""", +) + +entry( + index = 726, + label = "CH2CHF + O <=> CH3 + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHF + O <=> CH3 + CFO""", +) + +entry( + index = 727, + label = "CH2CHF + OH <=> CHFCH[Z] + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHF + OH <=> CHFCH[Z] + H2O""", +) + +entry( + index = 728, + label = "CH2CHF + OH <=> CH2CF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHF + OH <=> CH2CF + H2O""", +) + +entry( + index = 729, + label = "CHFCHF[Z] + OH <=> CHFCF[Z] + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHF[Z] + OH <=> CHFCF[Z] + H2O""", +) + +entry( + index = 730, + label = "CH2CF2 + OH <=> CF2CH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF2 + OH <=> CF2CH + H2O""", +) + +entry( + index = 731, + label = "CHFCF2 + OH <=> CF2CF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + OH <=> CF2CF + H2O""", +) + +entry( + index = 732, + label = "CHFCF2 + OH <=> CF2O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + OH <=> CF2O + CH2F""", +) + +entry( + index = 733, + label = "CHFCF2 + OH <=> CHFO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + OH <=> CHFO + CHF2""", +) + +entry( + index = 734, + label = "CH2CF + O2 <=> CH2O + CFO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.12e+25,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CH2CF + O2 <=> CH2O + CFO""", +) + +entry( + index = 735, + label = "CHFCH[Z] + O2 <=> CHFO + HCO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.12e+25,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CHFCH[Z] + O2 <=> CHFO + HCO""", +) + +entry( + index = 736, + label = "CHFCF[Z] + O2 <=> CHFO + CFO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CHFCF[Z] + O2 <=> CHFO + CFO""", +) + +entry( + index = 737, + label = "CF2CH + O2 <=> CF2O + HCO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CF2CH + O2 <=> CF2O + HCO""", +) + +entry( + index = 738, + label = "CF2CF + O2 <=> CF2O + CFO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CF2CF + O2 <=> CF2O + CFO""", +) + +entry( + index = 739, + label = "CH2CF + O <=> CH2CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF + O <=> CH2CO + F""", +) + +entry( + index = 740, + label = "CHFCH[Z] + O <=> CHFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCH[Z] + O <=> CHFCO + H""", +) + +entry( + index = 741, + label = "CHFCF[Z] + O <=> CHFCO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF[Z] + O <=> CHFCO + F""", +) + +entry( + index = 742, + label = "CF2CH + O <=> CF2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CH + O <=> CF2CO + H""", +) + +entry( + index = 743, + label = "CF2CF + O <=> CF2CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF + O <=> CF2CO + F""", +) + +entry( + index = 744, + label = "CH2CF + OH <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF + OH <=> CH2CO + HF""", +) + +entry( + index = 745, + label = "CHFCH[Z] + OH <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCH[Z] + OH <=> CH2CO + HF""", +) + +entry( + index = 746, + label = "CHFCF[Z] + OH <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF[Z] + OH <=> CHFCO + HF""", +) + +entry( + index = 747, + label = "CF2CF + OH <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF + OH <=> CF2CO + HF""", +) + +entry( + index = 748, + label = "CH2CF + OH <=> CH3 + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF + OH <=> CH3 + CFO""", +) + +entry( + index = 749, + label = "CHFCH[Z] + OH <=> CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCH[Z] + OH <=> CH2F + HCO""", +) + +entry( + index = 750, + label = "CHFCF[Z] + OH <=> CH2F + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF[Z] + OH <=> CH2F + CFO""", +) + +entry( + index = 751, + label = "CF2CF + OH <=> CHF2 + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF + OH <=> CHF2 + CFO""", +) + +entry( + index = 752, + label = "CF + CF <=> C2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + CF <=> C2F2""", +) + +entry( + index = 753, + label = "C2HF + H <=> CH2CF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), + shortDesc = u"""The chemkin file reaction is C2HF + H <=> CH2CF""", +) + +entry( + index = 754, + label = "C2HF + H <=> CHFCH[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), + shortDesc = u"""The chemkin file reaction is C2HF + H <=> CHFCH[Z]""", +) + +entry( + index = 755, + label = "C2F2 + H <=> CHFCF[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), + shortDesc = u"""The chemkin file reaction is C2F2 + H <=> CHFCF[Z]""", +) + +entry( + index = 756, + label = "C2HF + F <=> CF2CH", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), + shortDesc = u"""The chemkin file reaction is C2HF + F <=> CF2CH""", +) + +entry( + index = 757, + label = "C2HF + F <=> CHFCF[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), + shortDesc = u"""The chemkin file reaction is C2HF + F <=> CHFCF[Z]""", +) + +entry( + index = 758, + label = "C2HF + O <=> CFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.25e+12,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2HF + O <=> CFCO + H""", +) + +entry( + index = 759, + label = "C2F2 + O <=> CFCO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2F2 + O <=> CFCO + F""", +) + +entry( + index = 760, + label = "C2HF + OH <=> CHFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2HF + OH <=> CHFCO + H""", +) + +entry( + index = 761, + label = "C2HF + OH <=> CH2F + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2HF + OH <=> CH2F + CO""", +) + +entry( + index = 762, + label = "C2HF + OH <=> HCCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2HF + OH <=> HCCO + HF""", +) + +entry( + index = 763, + label = "C2F2 + OH <=> CF2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2F2 + OH <=> CF2CO + H""", +) + +entry( + index = 764, + label = "C2F2 + OH <=> CFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2F2 + OH <=> CFCO + HF""", +) + +entry( + index = 765, + label = "CH2F + CH2 <=> CH2CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CH2 <=> CH2CHF + H""", +) + +entry( + index = 766, + label = "CH2F + CH2 <=> C2H4 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CH2 <=> C2H4 + F""", +) + +entry( + index = 767, + label = "CHF2 + CH2 <=> CH2CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CH2 <=> CH2CF2 + H""", +) + +entry( + index = 768, + label = "CHF2 + CH2 <=> CH2CHF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CH2 <=> CH2CHF + F""", +) + +entry( + index = 769, + label = "CF3 + CH2 <=> CH2CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + CH2 <=> CH2CF2 + F""", +) + +entry( + index = 770, + label = "CH2F + CH2(S) <=> CH2CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CH2(S) <=> CH2CHF + H""", +) + +entry( + index = 771, + label = "CH2F + CH2(S) <=> C2H4 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CH2(S) <=> C2H4 + F""", +) + +entry( + index = 772, + label = "CHF2 + CH2(S) <=> CH2CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CH2(S) <=> CH2CF2 + H""", +) + +entry( + index = 773, + label = "CHF2 + CH2(S) <=> CH2CHF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CH2(S) <=> CH2CHF + F""", +) + +entry( + index = 774, + label = "CF3 + CH2(S) <=> CH2CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + CH2(S) <=> CH2CF2 + F""", +) + +entry( + index = 775, + label = "CH3 + CHF <=> CH2CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CHF <=> CH2CHF + H""", +) + +entry( + index = 776, + label = "CH2F + CHF <=> CHFCHF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CHF <=> CHFCHF[Z] + H""", +) + +entry( + index = 777, + label = "CH2F + CHF <=> CH2CHF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CHF <=> CH2CHF + F""", +) + +entry( + index = 778, + label = "CHF2 + CHF <=> CHFCF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CHF <=> CHFCF2 + H""", +) + +entry( + index = 779, + label = "CHF2 + CHF <=> CHFCHF[Z] + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CHF <=> CHFCHF[Z] + F""", +) + +entry( + index = 780, + label = "CF3 + CHF <=> CHFCF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + CHF <=> CHFCF2 + F""", +) + +entry( + index = 781, + label = "CH3 + CF2 <=> CH2CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CF2 <=> CH2CF2 + H""", +) + +entry( + index = 782, + label = "CH2F + CF2 <=> CH2CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CF2 <=> CH2CF2 + F""", +) + +entry( + index = 783, + label = "CH2F + CF2 <=> CHFCF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CF2 <=> CHFCF2 + H""", +) + +entry( + index = 784, + label = "CHF2 + CF2 <=> CF2CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CF2 <=> CF2CF2 + H""", +) + +entry( + index = 785, + label = "CHF2 + CF2 <=> CHFCF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CF2 <=> CHFCF2 + F""", +) + +entry( + index = 786, + label = "CHFCO + H <=> CH2F + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCO + H <=> CH2F + CO""", +) + +entry( + index = 787, + label = "CHFCO + H <=> CFCO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCO + H <=> CFCO + H2""", +) + +entry( + index = 788, + label = "CF2CO + H <=> CHF2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CO + H <=> CHF2 + CO""", +) + +entry( + index = 789, + label = "CHFCO + O <=> CHFO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCO + O <=> CHFO + CO""", +) + +entry( + index = 790, + label = "CF2CO + O <=> CF2O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CO + O <=> CF2O + CO""", +) + +entry( + index = 791, + label = "CHFCO + OH <=> CFCO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCO + OH <=> CFCO + H2O""", +) + +entry( + index = 792, + label = "CFCO + H <=> CHF + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCO + H <=> CHF + CO""", +) + +entry( + index = 793, + label = "CFCO + O <=> CFO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCO + O <=> CFO + CO""", +) + +entry( + index = 794, + label = "HCCO + F <=> CHF + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCCO + F <=> CHF + CO""", +) + +entry( + index = 795, + label = "CFCO + F <=> CF2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCO + F <=> CF2 + CO""", +) + +entry( + index = 796, + label = "CH4 + F <=> CH3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.9e+12,'cm^3/(mol*s)'), n=0.5, Ea=(450,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH4 + F <=> CH3 + HF""", +) + +entry( + index = 797, + label = "CH3F + F <=> CH2F + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.35e+14,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + F <=> CH2F + HF""", +) + +entry( + index = 798, + label = "CH2F2 + F <=> CHF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=2.1, Ea=(30,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + F <=> CHF2 + HF""", +) + +entry( + index = 799, + label = "CHF3 + F <=> CF3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(71000,'cm^3/(mol*s)'), n=2.69, Ea=(990,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF3 + F <=> CF3 + HF""", +) + +entry( + index = 800, + label = "CH3OH + F <=> CH3O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.62e+09,'cm^3/(mol*s)'), n=1.44, Ea=(-205,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + F <=> CH3O + HF""", +) + +entry( + index = 801, + label = "CH3OH + F <=> CH2OH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.62e+07,'cm^3/(mol*s)'), n=1.97, Ea=(-300,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + F <=> CH2OH + HF""", +) + +entry( + index = 802, + label = "CH2O + F <=> HCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2O + F <=> HCO + HF""", +) + +entry( + index = 803, + label = "CHFO + F <=> CFO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFO + F <=> CFO + HF""", +) + +entry( + index = 804, + label = "CH3O + F <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3O + F <=> CH2O + HF""", +) + +entry( + index = 805, + label = "HCO + F <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + F <=> CO + HF""", +) + +entry( + index = 806, + label = "C2H6 + F <=> C2H5 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + F <=> C2H5 + HF""", +) + +entry( + index = 807, + label = "CH3-CH2F + F <=> CH2F-CH2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + F <=> CH2F-CH2 + HF""", +) + +entry( + index = 808, + label = "CH3-CHF2 + F <=> CHF2-CH2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + F <=> CHF2-CH2 + HF""", +) + +entry( + index = 809, + label = "CH3-CF3 + F <=> CF3-CH2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF3 + F <=> CF3-CH2 + HF""", +) + +entry( + index = 810, + label = "CH3-CH2F + F <=> CH3-CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CH2F + F <=> CH3-CHF + HF""", +) + +entry( + index = 811, + label = "CH2F-CH2F + F <=> CH2F-CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2F + F <=> CH2F-CHF + HF""", +) + +entry( + index = 812, + label = "CH2F-CHF2 + F <=> CHF2-CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + F <=> CHF2-CHF + HF""", +) + +entry( + index = 813, + label = "CH2F-CF3 + F <=> CF3-CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF3 + F <=> CF3-CHF + HF""", +) + +entry( + index = 814, + label = "CH3-CHF2 + F <=> CH3-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF2 + F <=> CH3-CF2 + HF""", +) + +entry( + index = 815, + label = "CH2F-CHF2 + F <=> CH2F-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + F <=> CH2F-CF2 + HF""", +) + +entry( + index = 816, + label = "CHF2-CHF2 + F <=> CHF2-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(125000,'cm^3/(mol*s)'), n=2.49, Ea=(790,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + F <=> CHF2-CF2 + HF""", +) + +entry( + index = 817, + label = "CHF2-CF3 + F <=> CF3-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7110,'cm^3/(mol*s)'), n=2.72, Ea=(-910,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF3 + F <=> CF3-CF2 + HF""", +) + +entry( + index = 818, + label = "CF3-CF2 + F <=> CF3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", +) + +entry( + index = 819, + label = "C2H4 + F <=> C2H3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H4 + F <=> C2H3 + HF""", +) + +entry( + index = 820, + label = "CF2CF2 + F <=> CF3 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF2 + F <=> CF3 + CF2""", +) + +entry( + index = 821, + label = "C2H3 + F <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + F <=> C2H2 + HF""", +) + +entry( + index = 822, + label = "CHFCF[Z] + F <=> CHF + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF[Z] + F <=> CHF + CF2""", +) + +entry( + index = 823, + label = "CF2CF + F <=> CF2 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF + F <=> CF2 + CF2""", +) + +entry( + index = 824, + label = "CF3CO <=> CF3 + CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), + shortDesc = u"""The chemkin file reaction is CF3CO <=> CF3 + CO""", +) + +entry( + index = 825, + label = "CF3CO + F <=> CF3 + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CO + F <=> CF3 + CFO""", +) + +entry( + index = 826, + label = "CF3CO + F <=> CF4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CO + F <=> CF4 + CO""", +) + +entry( + index = 827, + label = "CF3CHO + H <=> CF3CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHO + H <=> CF3CO + H2""", +) + +entry( + index = 828, + label = "CF3CHO + OH <=> CF3CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHO + OH <=> CF3CO + H2O""", +) + +entry( + index = 829, + label = "CF3CHO + O <=> CF3CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHO + O <=> CF3CO + OH""", +) + +entry( + index = 830, + label = "CF3CHO + CH3 <=> CF3CO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHO + CH3 <=> CF3CO + CH4""", +) + +entry( + index = 831, + label = "CF3CHO + CF3 <=> CHF3 + CF3CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8400,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHO + CF3 <=> CHF3 + CF3CO""", +) + +entry( + index = 832, + label = "CF3CHO <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CF3CHO <=> CF2CO + HF""", +) + +entry( + index = 833, + label = "CF3CHO + F <=> CF3CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHO + F <=> CF3CO + HF""", +) + +entry( + index = 834, + label = "CF3CHO <=> CF3 + HCO", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CF3CHO <=> CF3 + HCO""", +) + +entry( + index = 835, + label = "CF3COF + H <=> CF3CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3COF + H <=> CF3CO + HF""", +) + +entry( + index = 836, + label = "CF3COF <=> CF3 + CFO", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CF3COF <=> CF3 + CFO""", +) + +entry( + index = 837, + label = "CF3COF + CF3 <=> CF3CO + CF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3COF + CF3 <=> CF3CO + CF4""", +) + +entry( + index = 838, + label = "CF3COF + CF3-CF2 <=> CF3CO + CF3-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3COF + CF3-CF2 <=> CF3CO + CF3-CF3""", +) + +entry( + index = 839, + label = "F + F <=> F2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = u"""The chemkin file reaction is F + F <=> F2""", +) + +entry( + index = 840, + label = "F2 + H <=> F + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.9e+09,'cm^3/(mol*s)'), n=1.4, Ea=(1330,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is F2 + H <=> F + HF""", +) + +entry( + index = 841, + label = "F2 + CF3 <=> CF4 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is F2 + CF3 <=> CF4 + F""", +) + +entry( + index = 842, + label = "CH3 + F2 <=> CH3F + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + F2 <=> CH3F + F""", +) + +entry( + index = 843, + label = "CF2 + F2 <=> CF3 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + F2 <=> CF3 + F""", +) + +entry( + index = 844, + label = "CFO + F2 <=> CF2O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + F2 <=> CF2O + F""", +) + +entry( + index = 845, + label = "H2 + F2 <=> HF + F + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H2 + F2 <=> HF + F + H""", +) + +entry( + index = 846, + label = "F2 + CO <=> CFO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is F2 + CO <=> CFO + F""", +) + +entry( + index = 847, + label = "C + F2 <=> CF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C + F2 <=> CF + F""", +) + +entry( + index = 848, + label = "CF + F2 <=> CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + F2 <=> CF2 + F""", +) + +entry( + index = 849, + label = "C2H4 + F2 <=> CH2F-CH2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+10,'cm^3/(mol*s)'), n=0, Ea=(4590,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H4 + F2 <=> CH2F-CH2 + F""", +) + +entry( + index = 850, + label = "CH4 + F2 <=> CH3 + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH4 + F2 <=> CH3 + HF + F""", +) + +entry( + index = 851, + label = "OH + F2 <=> HF + F + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + F2 <=> HF + F + O""", +) + +entry( + index = 852, + label = "CF3CHCH2 + OH <=> CF3COCH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + OH <=> CF3COCH3 + H""", +) + +entry( + index = 853, + label = "CF3CHCH2 + H <=> C2H4 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6070,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + H <=> C2H4 + CF3""", +) + +entry( + index = 854, + label = "CF3CHCH2 + H <=> CF3CCH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + H <=> CF3CCH2 + H2""", +) + +entry( + index = 855, + label = "CF3CHCH2 + O <=> CH3CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + O <=> CH3CO + CF3""", +) + +entry( + index = 856, + label = "CF3CHCH2 + OH <=> CH3CHO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + OH <=> CH3CHO + CF3""", +) + +entry( + index = 857, + label = "CF3CHCH2 + CH3 <=> C3H6 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + CH3 <=> C3H6 + CF3""", +) + +entry( + index = 858, + label = "CF3CHCH2 + F <=> HF + CF3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + F <=> HF + CF3CCH2""", +) + +entry( + index = 859, + label = "CF3CHCH2 + F <=> CF4 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + F <=> CF4 + C2H3""", +) + +entry( + index = 860, + label = "CF3CHCH2 + F <=> CF3 + CH2CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + F <=> CF3 + CH2CHF""", +) + +entry( + index = 861, + label = "CF3CHCH2 + CF2 <=> CH2CF2 + CHFCF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + CF2 <=> CH2CF2 + CHFCF2""", +) + +entry( + index = 862, + label = "CF3CHCH2 + CF3 <=> CHF3 + CF3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + CF3 <=> CHF3 + CF3CCH2""", +) + +entry( + index = 863, + label = "CF3CHCH2 + CF3 <=> CF3-CF3 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + CF3 <=> CF3-CF3 + C2H3""", +) + +entry( + index = 864, + label = "CF3CHCH2 <=> CF3 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+16,'s^-1'), n=0, Ea=(109000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 <=> CF3 + C2H3""", +) + +entry( + index = 865, + label = "CF3CHCH2 <=> CF3CCH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(63000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 <=> CF3CCH + H2""", +) + +entry( + index = 866, + label = "CF3CHCH2 <=> CHF3 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+15,'s^-1'), n=0, Ea=(68100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 <=> CHF3 + C2H2""", +) + +entry( + index = 867, + label = "CF3CHCH2 <=> CF2 + CH2CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(77000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 <=> CF2 + CH2CHF""", +) + +entry( + index = 868, + label = "CF3CCH + H <=> CF3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH + H <=> CF3CCH2""", +) + +entry( + index = 869, + label = "CF3CCH2 <=> C2H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 <=> C2H2 + CF3""", +) + +entry( + index = 870, + label = "CF3CCH2 + O2 <=> CF3CCH + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + O2 <=> CF3CCH + HO2""", +) + +entry( + index = 871, + label = "CF3CCH2 + H <=> C2H3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + H <=> C2H3 + CF3""", +) + +entry( + index = 872, + label = "CF3CCH2 + H <=> CF3CCH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + H <=> CF3CCH + H2""", +) + +entry( + index = 873, + label = "CF3CCH2 + O <=> CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + O <=> CH2CO + CF3""", +) + +entry( + index = 874, + label = "CF3CCH2 + O <=> CF3CCH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + O <=> CF3CCH + OH""", +) + +entry( + index = 875, + label = "CF3CCH2 + OH <=> CH2CO + CF3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + OH <=> CH2CO + CF3 + H""", +) + +entry( + index = 876, + label = "CF3CCH2 + OH <=> CF3CCH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + OH <=> CF3CCH + H2O""", +) + +entry( + index = 877, + label = "CF3CCH2 + CH3 <=> CH3CCH2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + CH3 <=> CH3CCH2 + CF3""", +) + +entry( + index = 878, + label = "CF3CCH2 + CH3 <=> CF3CCH + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + CH3 <=> CF3CCH + CH4""", +) + +entry( + index = 879, + label = "CF3CCH2 + F <=> CF3CCH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + F <=> CF3CCH + HF""", +) + +entry( + index = 880, + label = "CF3CCH2 + CF2 <=> CHF2 + CF3CCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + CF2 <=> CHF2 + CF3CCH""", +) + +entry( + index = 881, + label = "CF3CCH2 + CF3 <=> CHF3 + CF3CCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + CF3 <=> CHF3 + CF3CCH""", +) + +entry( + index = 882, + label = "CF3CCH + H <=> C2H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH + H <=> C2H2 + CF3""", +) + +entry( + index = 883, + label = "CF3CCH + O <=> HCCO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH + O <=> HCCO + CF3""", +) + +entry( + index = 884, + label = "CF3CCH + OH <=> CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH + OH <=> CH2CO + CF3""", +) + +entry( + index = 885, + label = "CH3CO + CF3 <=> CF3COCH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + CF3 <=> CF3COCH3""", +) + +entry( + index = 886, + label = "CH3CO + CF3 <=> CH2CO + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + CF3 <=> CH2CO + CHF3""", +) + +entry( + index = 887, + label = "CH3CO + F <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + F <=> CH2CO + HF""", +) + +entry( + index = 888, + label = "CH3CO + CF3 <=> CO + CH3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + CF3 <=> CO + CH3 + CF3""", +) + +entry( + index = 889, + label = "CF3COCH3 + CF3 <=> CH2CO + CHF3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(21500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3COCH3 + CF3 <=> CH2CO + CHF3 + CF3""", +) + +entry( + index = 890, + label = "CF3COCH3 + H <=> CH2CO + H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3COCH3 + H <=> CH2CO + H2 + CF3""", +) + +entry( + index = 891, + label = "CF3COCH3 + OH <=> CH2CO + H2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3COCH3 + OH <=> CH2CO + H2O + CF3""", +) + +entry( + index = 892, + label = "CF3COCH3 + F <=> HF + CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3COCH3 + F <=> HF + CH2CO + CF3""", +) + +entry( + index = 893, + label = "CF3CCH + F <=> CF3 + C2HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(12500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH + F <=> CF3 + C2HF""", +) + +entry( + index = 894, + label = "CF3CCH + CF2 <=> CF2CF2 + C2HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH + CF2 <=> CF2CF2 + C2HF""", +) + +entry( + index = 895, + label = "CF3CCH + CF3 <=> CF2CF2 + CF2CH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(29000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH + CF3 <=> CF2CF2 + CF2CH""", +) + +entry( + index = 896, + label = "CF3CCH + O <=> CO + CHFCF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH + O <=> CO + CHFCF2""", +) + +entry( + index = 897, + label = "CHFCCF3 <=> CF3 + C2HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 <=> CF3 + C2HF""", +) + +entry( + index = 898, + label = "C3H8 + F <=> C3H7 + HF", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is C3H8 + F <=> C3H7 + HF""", +) + +entry( + index = 899, + label = "C3H8 + CF3 <=> C3H7 + CHF3", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is C3H8 + CF3 <=> C3H7 + CHF3""", +) + +entry( + index = 900, + label = "C3H8 + CF3-CF2 <=> C3H7 + CHF2-CF3", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is C3H8 + CF3-CF2 <=> C3H7 + CHF2-CF3""", +) + +entry( + index = 901, + label = "CHFCHCF3 <=> HF + CF3CCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+51,'s^-1'), n=-10.897, Ea=(102870,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 <=> HF + CF3CCH""", +) + +entry( + index = 902, + label = "CHFCHCF3 <=> CF3 + CHFCH[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(116000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 <=> CF3 + CHFCH[Z]""", +) + +entry( + index = 903, + label = "CHFCHCF3 + O2 <=> CFCHCF3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.02e+12,'cm^3/(mol*s)'), n=0, Ea=(57640,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + O2 <=> CFCHCF3 + HO2""", +) + +entry( + index = 904, + label = "CHFCHCF3 + O2 <=> CHFCCF3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.02e+12,'cm^3/(mol*s)'), n=0, Ea=(57640,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + O2 <=> CHFCCF3 + HO2""", +) + +entry( + index = 905, + label = "CHFCCF3 + H <=> CHFCHCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 + H <=> CHFCHCF3""", +) + +entry( + index = 906, + label = "CFCHCF3 + H <=> CHFCHCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + H <=> CHFCHCF3""", +) + +entry( + index = 907, + label = "CHFCHCF3 + H <=> CFCHCF3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(16000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + H <=> CFCHCF3 + H2""", +) + +entry( + index = 908, + label = "CHFCHCF3 + H <=> CHFCCF3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + H <=> CHFCCF3 + H2""", +) + +entry( + index = 909, + label = "CHFCHCF3 + H <=> CF3 + CH2CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + H <=> CF3 + CH2CHF""", +) + +entry( + index = 910, + label = "CHFCHCF3 + O <=> CFCHCF3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0.7, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + O <=> CFCHCF3 + OH""", +) + +entry( + index = 911, + label = "CHFCHCF3 + O <=> CHFCCF3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0.7, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + O <=> CHFCCF3 + OH""", +) + +entry( + index = 912, + label = "CHFCHCF3 + O <=> CFO + CF3-CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + O <=> CFO + CF3-CH2""", +) + +entry( + index = 913, + label = "CHFCHCF3 + O <=> CF3 + CH2F + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.25e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + O <=> CF3 + CH2F + CO""", +) + +entry( + index = 914, + label = "CHFCHCF3 + OH <=> CFCHCF3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + OH <=> CFCHCF3 + H2O""", +) + +entry( + index = 915, + label = "CHFCHCF3 + OH <=> CHFCCF3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + OH <=> CHFCCF3 + H2O""", +) + +entry( + index = 916, + label = "CHFCHCF3 + OH <=> CHFO + CF3-CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.75e+11,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + OH <=> CHFO + CF3-CH2""", +) + +entry( + index = 917, + label = "CHFCHCF3 + F <=> HF + CFCHCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + F <=> HF + CFCHCF3""", +) + +entry( + index = 918, + label = "CHFCHCF3 + F <=> HF + CHFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + F <=> HF + CHFCCF3""", +) + +entry( + index = 919, + label = "CHFCHCF3 + F <=> CF3 + CH2CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + F <=> CF3 + CH2CF2""", +) + +entry( + index = 920, + label = "CHFCHCF3 + F <=> CF3 + CHFCHF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + F <=> CF3 + CHFCHF[Z]""", +) + +entry( + index = 921, + label = "CHFCHCF3 + CF3 <=> CHF3 + CFCHCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + CF3 <=> CHF3 + CFCHCF3""", +) + +entry( + index = 922, + label = "CHFCHCF3 + CF3 <=> CHF3 + CHFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + CF3 <=> CHF3 + CHFCCF3""", +) + +entry( + index = 923, + label = "CFCHCF3 <=> CF3 + C2HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(55000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 <=> CF3 + C2HF""", +) + +entry( + index = 924, + label = "CHFCCF3 + O2 <=> HO2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 + O2 <=> HO2 + CFCCF3""", +) + +entry( + index = 925, + label = "CFCHCF3 + O2 <=> HO2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + O2 <=> HO2 + CFCCF3""", +) + +entry( + index = 926, + label = "CHFCCF3 + H <=> CF3 + CHFCH[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 + H <=> CF3 + CHFCH[Z]""", +) + +entry( + index = 927, + label = "CFCHCF3 + H <=> CF3 + CH2CF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + H <=> CF3 + CH2CF""", +) + +entry( + index = 928, + label = "CHFCCF3 + H <=> H2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 + H <=> H2 + CFCCF3""", +) + +entry( + index = 929, + label = "CHFCCF3 + H <=> HF + CF3CCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 + H <=> HF + CF3CCH""", +) + +entry( + index = 930, + label = "CFCHCF3 + H <=> H2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + H <=> H2 + CFCCF3""", +) + +entry( + index = 931, + label = "CFCHCF3 + H <=> HF + CF3CCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + H <=> HF + CF3CCH""", +) + +entry( + index = 932, + label = "CHFCCF3 + OH <=> H2O + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 + OH <=> H2O + CFCCF3""", +) + +entry( + index = 933, + label = "CFCHCF3 + OH <=> H2O + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + OH <=> H2O + CFCCF3""", +) + +entry( + index = 934, + label = "CHFCCF3 + OH <=> CF3 + CH2CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 + OH <=> CF3 + CH2CFO""", +) + +entry( + index = 935, + label = "CFCHCF3 + OH <=> CF3 + CH2CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + OH <=> CF3 + CH2CFO""", +) + +entry( + index = 936, + label = "CHFCCF3 + CH3 <=> CH4 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 + CH3 <=> CH4 + CFCCF3""", +) + +entry( + index = 937, + label = "CFCHCF3 + CH3 <=> CH4 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + CH3 <=> CH4 + CFCCF3""", +) + +entry( + index = 938, + label = "CHFCCF3 + CF3 <=> CHF3 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 + CF3 <=> CHF3 + CFCCF3""", +) + +entry( + index = 939, + label = "CFCHCF3 + CF3 <=> CHF3 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + CF3 <=> CHF3 + CFCCF3""", +) + +entry( + index = 940, + label = "CHFCCF3 + CF2 <=> CHF2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 + CF2 <=> CHF2 + CFCCF3""", +) + +entry( + index = 941, + label = "CFCHCF3 + CF2 <=> CHF2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + CF2 <=> CHF2 + CFCCF3""", +) + +entry( + index = 942, + label = "CHFCCF3 + F <=> HF + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 + F <=> HF + CFCCF3""", +) + +entry( + index = 943, + label = "CFCHCF3 + F <=> HF + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + F <=> HF + CFCCF3""", +) + +entry( + index = 944, + label = "CHFCCF3 + F <=> CF3 + CHFCF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 + F <=> CF3 + CHFCF[Z]""", +) + +entry( + index = 945, + label = "CFCHCF3 + F <=> CF3 + CHFCF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + F <=> CF3 + CHFCF[Z]""", +) + +entry( + index = 946, + label = "CH2CFO <=> CH2F + CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2e+16,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), + shortDesc = u"""The chemkin file reaction is CH2CFO <=> CH2F + CO""", +) + +entry( + index = 947, + label = "CH2CFO + H <=> CH3 + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFO + H <=> CH3 + CFO""", +) + +entry( + index = 948, + label = "CH2CFO + F <=> CH2F + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFO + F <=> CH2F + CFO""", +) + +entry( + index = 949, + label = "CH2CFO + CF3 <=> CF3-CH2 + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFO + CF3 <=> CF3-CH2 + CFO""", +) + +entry( + index = 950, + label = "CH2CFCF3 => CF3 + CH2CF", + degeneracy = 1.0, + reversible = False, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5e+16,'s^-1'), n=0, Ea=(107000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.4e+18,'cm^3/(mol*s)'), n=0, Ea=(108700,'cal/mol'), T0=(1,'K')), efficiencies={'C=C(F)C(F)(F)F': 10.0, 'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 => CF3 + CH2CF""", +) + +entry( + index = 951, + label = "CH2CFCF3 <=> CF3CCH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+44,'s^-1'), n=-8.492, Ea=(99304,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 <=> CF3CCH + HF""", +) + +entry( + index = 952, + label = "CF3CCH2 + F <=> CH2CFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + F <=> CH2CFCF3""", +) + +entry( + index = 953, + label = "CH-CFCF3 + H <=> CH2CFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + H <=> CH2CFCF3""", +) + +entry( + index = 954, + label = "CH2CFCF3 + O2 <=> CH-CFCF3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.02e+12,'cm^3/(mol*s)'), n=0, Ea=(57640,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + O2 <=> CH-CFCF3 + HO2""", +) + +entry( + index = 955, + label = "CH2CFCF3 + H <=> CH-CFCF3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(16000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + H <=> CH-CFCF3 + H2""", +) + +entry( + index = 956, + label = "CH2CFCF3 + H <=> CH2CHF + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + H <=> CH2CHF + CF3""", +) + +entry( + index = 957, + label = "CH2CFCF3 + OH <=> CH-CFCF3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + OH <=> CH-CFCF3 + H2O""", +) + +entry( + index = 958, + label = "CH2CFCF3 + OH <=> CH3 + CF3COF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+11,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + OH <=> CH3 + CF3COF""", +) + +entry( + index = 959, + label = "CH2CFCF3 + O <=> CH-CFCF3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0.7, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + O <=> CH-CFCF3 + OH""", +) + +entry( + index = 960, + label = "CH2CFCF3 + O <=> CF3-CHF + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + O <=> CF3-CHF + HCO""", +) + +entry( + index = 961, + label = "CH2CFCF3 + O <=> CH2F + CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.25e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + O <=> CH2F + CO + CF3""", +) + +entry( + index = 962, + label = "CH2CFCF3 + CF3 <=> CH-CFCF3 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(22000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + CF3 <=> CH-CFCF3 + CHF3""", +) + +entry( + index = 963, + label = "CH2CFCF3 + CH3 <=> CH-CFCF3 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + CH3 <=> CH-CFCF3 + CH4""", +) + +entry( + index = 964, + label = "CH2CFCF3 + F <=> CH-CFCF3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + F <=> CH-CFCF3 + HF""", +) + +entry( + index = 965, + label = "CH2CFCF3 + F <=> CH2CF2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + F <=> CH2CF2 + CF3""", +) + +entry( + index = 966, + label = "CH2CFCF3 + F <=> CHFCHF[Z] + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + F <=> CHFCHF[Z] + CF3""", +) + +entry( + index = 967, + label = "CH-CFCF3 <=> CF3CCH + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(57000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 <=> CF3CCH + F""", +) + +entry( + index = 968, + label = "CH-CFCF3 <=> CF3 + C2HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(45000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 <=> CF3 + C2HF""", +) + +entry( + index = 969, + label = "CH-CFCF3 + O2 <=> HO2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + O2 <=> HO2 + CFCCF3""", +) + +entry( + index = 970, + label = "CH-CFCF3 + H <=> CF3 + CH2CF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + H <=> CF3 + CH2CF""", +) + +entry( + index = 971, + label = "CH-CFCF3 + H <=> H2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + H <=> H2 + CFCCF3""", +) + +entry( + index = 972, + label = "CH-CFCF3 + H <=> HF + CF3CCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + H <=> HF + CF3CCH""", +) + +entry( + index = 973, + label = "CH-CFCF3 + OH <=> CF3 + CH2CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + OH <=> CF3 + CH2CFO""", +) + +entry( + index = 974, + label = "CH-CFCF3 + OH <=> H2O + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + OH <=> H2O + CFCCF3""", +) + +entry( + index = 975, + label = "CH-CFCF3 + CH3 <=> CH4 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + CH3 <=> CH4 + CFCCF3""", +) + +entry( + index = 976, + label = "CH-CFCF3 + CF3 <=> CHF3 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + CF3 <=> CHF3 + CFCCF3""", +) + +entry( + index = 977, + label = "CH-CFCF3 + CF2 <=> CHF2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + CF2 <=> CHF2 + CFCCF3""", +) + +entry( + index = 978, + label = "CH-CFCF3 + F <=> HF + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + F <=> HF + CFCCF3""", +) + +entry( + index = 979, + label = "CH-CFCF3 + F <=> CF3 + CHFCF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + F <=> CF3 + CHFCF[Z]""", +) + +entry( + index = 980, + label = "CFCCF3 + H <=> CF3 + C2HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCCF3 + H <=> CF3 + C2HF""", +) + +entry( + index = 981, + label = "CFCCF3 + O <=> CF3 + CFCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCCF3 + O <=> CF3 + CFCO""", +) + +entry( + index = 982, + label = "CFCCF3 + OH <=> CF3 + CHFCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCCF3 + OH <=> CF3 + CHFCO""", +) + +entry( + index = 983, + label = "CFCCF3 + F <=> CF3 + C2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCCF3 + F <=> CF3 + C2F2""", +) + +entry( + index = 984, + label = "CFCCF3 <=> CF2 + C2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+15,'s^-1'), n=0, Ea=(89000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCCF3 <=> CF2 + C2F2""", +) + +entry( + index = 985, + label = "CH2CF + CF3 <=> CF3CCH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.18e+13,'cm^3/(mol*s)'), n=0, Ea=(5880,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF + CF3 <=> CF3CCH + HF""", +) + +entry( + index = 986, + label = "F + CH2CO <=> HF + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is F + CH2CO <=> HF + HCCO""", +) + +entry( + index = 987, + label = "CF3-CF3 + F <=> CF3 + CF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF3 + F <=> CF3 + CF4""", +) + diff --git a/input/kinetics/libraries/NIST_Fluorine/seed/dictionary.txt b/input/kinetics/libraries/NIST_Fluorine/seed/dictionary.txt new file mode 100644 index 0000000000..327eb7a069 --- /dev/null +++ b/input/kinetics/libraries/NIST_Fluorine/seed/dictionary.txt @@ -0,0 +1,826 @@ +CF3CCH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u1 p0 c0 {4,S} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CH2(S) +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3OH +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CF3O +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u1 p2 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CH3-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CF3CCH +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {7,S} +7 H u0 p0 c0 {6,S} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CF2CF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} + +HCCOH +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +CF3-CHF +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CH2 +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CHF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CHF2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CHFO +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CHF +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +CF2CO +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,D} {4,D} + +C2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} + +CF2CH +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +CF2CF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u1 p0 c0 {3,S} {4,D} + +CF3-CH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C3H8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH2F +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH2O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH2OH +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CHF2-CHF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +HF +1 F u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CFCCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {4,S} {6,T} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C2HF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +CFCHCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {8,S} +7 C u1 p0 c0 {4,S} {6,D} +8 H u0 p0 c0 {6,S} + +CH2F-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +HCCO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +CF3CO +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,D} {5,S} + +C +1 C u0 p2 c0 + +CH2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +CH3F +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2CFCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +CF2O +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CHO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +HCO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CF3-CF2 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} + +CHFCH[Z] +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +CFCO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} + +CHFCHCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {8,S} +7 C u0 p0 c0 {4,S} {6,D} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} + +CF3COF +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {5,D} {6,S} + +CHFCF[Z] +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + +CF3COCH3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,D} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CH3O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH3-CH2F +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH2F-CH2F +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CH2CFO +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CHF2-CH2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u1 p0 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CH3-CF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CH3-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH2F-CH2 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CF3CHO +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,D} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CHF2-CHF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +F +multiplicity 2 +1 F u1 p3 c0 + +CH2F-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p1 c0 {1,S} + +CHFCF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +CH2CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CHF2-CF3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {6,S} + +CHF2-CF2 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +F2 +1 F u0 p3 c0 {2,S} +2 F u0 p3 c0 {1,S} + +CO2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +CF3-CF3 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3CO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CF4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CF2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p1 c0 {1,S} {2,S} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} + +CH2CHO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH2CHF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH3CCH2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CHFCCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +6 C u0 p0 c0 {4,S} {7,D} {8,S} +7 C u1 p0 c0 {5,S} {6,D} +8 H u0 p0 c0 {6,S} + +CHFCO +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} + +CH2F-CF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CH2F-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CH2CF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +AR +1 Ar u0 p4 c0 + +CH-CFCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 C u1 p0 c0 {6,D} {8,S} +8 H u0 p0 c0 {7,S} + +CFO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u1 p0 c0 {1,S} {2,D} + +CHFCHF[Z] +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CF3CHCH2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} + +CH2CO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/libraries/NIST_Fluorine/seed/reactions.py b/input/kinetics/libraries/NIST_Fluorine/seed/reactions.py new file mode 100644 index 0000000000..e122cde1b9 --- /dev/null +++ b/input/kinetics/libraries/NIST_Fluorine/seed/reactions.py @@ -0,0 +1,4443 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Fluorine seed" +shortDesc = u"NIST HFC mech seed" +longDesc = u""" +Valeri I. Babushok, Michael J. Hegetschweiler, Gregory T. Linteris, Donald R. Burgess, Jr., Jeffrey A. Manion, Robert R. Burrell, Michael J. Hegetschweiler +Obtained via email from Gregory T. Linteris (NIST) at the 11th U. S. National Combustion Meeting +Model for C1-C2 Hydrofluorocarbon (HFC) combustion of refrigerants +""" +autoGenerated=False +entry( + index = 0, + label = "O + CH <=> H + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH <=> H + CO""", +) + +entry( + index = 1, + label = "O + CH2 <=> H + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH2 <=> H + HCO""", +) + +entry( + index = 2, + label = "O + CH2(S) <=> H2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH2(S) <=> H2 + CO""", +) + +entry( + index = 3, + label = "O + CH2(S) <=> H + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH2(S) <=> H + HCO""", +) + +entry( + index = 4, + label = "O + CH3 <=> H + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.06e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH3 <=> H + CH2O""", +) + +entry( + index = 5, + label = "O + HCO <=> H + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + HCO <=> H + CO2""", +) + +entry( + index = 6, + label = "O + C2H <=> CH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H <=> CH + CO""", +) + +entry( + index = 7, + label = "O + C2H2 <=> H + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.35e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H2 <=> H + HCCO""", +) + +entry( + index = 8, + label = "O + C2H2 <=> CO + CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.94e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H2 <=> CO + CH2""", +) + +entry( + index = 9, + label = "O + C2H3 <=> H + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H3 <=> H + CH2CO""", +) + +entry( + index = 10, + label = "O + C2H4 <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H4 <=> CH3 + HCO""", +) + +entry( + index = 11, + label = "O + C2H5 <=> CH3 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.24e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H5 <=> CH3 + CH2O""", +) + +entry( + index = 12, + label = "O + HCCO <=> H + CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + HCCO <=> H + CO + CO""", +) + +entry( + index = 13, + label = "O + CH2CO <=> CH2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH2CO <=> CH2 + CO2""", +) + +entry( + index = 14, + label = "O2 + CO <=> O + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(47800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O2 + CO <=> O + CO2""", +) + +entry( + index = 15, + label = "H + O2 + O2 <=> HO2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.08e+19,'cm^6/(mol^2*s)'), n=-1.24, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + O2 + O2 <=> HO2 + O2""", +) + +entry( + index = 16, + label = "H + O2 + H2O <=> HO2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.126e+19,'cm^6/(mol^2*s)'), n=-0.76, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + O2 + H2O <=> HO2 + H2O""", +) + +entry( + index = 17, + label = "H + O2 + N2 <=> HO2 + N2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+19,'cm^6/(mol^2*s)'), n=-1.24, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + O2 + N2 <=> HO2 + N2""", +) + +entry( + index = 18, + label = "H + O2 + AR <=> HO2 + AR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+17,'cm^6/(mol^2*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + O2 + AR <=> HO2 + AR""", +) + +entry( + index = 19, + label = "H + O2 <=> O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+16,'cm^3/(mol*s)'), n=-0.6707, Ea=(17041,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + O2 <=> O + OH""", +) + +entry( + index = 20, + label = "H + H + H2 <=> H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + H + H2 <=> H2 + H2""", +) + +entry( + index = 21, + label = "H + H + H2O <=> H2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + H + H2O <=> H2 + H2O""", +) + +entry( + index = 22, + label = "H + H + CO2 <=> H2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", +) + +entry( + index = 23, + label = "H + CH <=> C + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.65e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH <=> C + H2""", +) + +entry( + index = 24, + label = "H + CH2OH <=> OH + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.65e+11,'cm^3/(mol*s)'), n=0.65, Ea=(-284,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH2OH <=> OH + CH3""", +) + +entry( + index = 25, + label = "H + CH2OH <=> CH2(S) + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.28e+13,'cm^3/(mol*s)'), n=-0.09, Ea=(610,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH2OH <=> CH2(S) + H2O""", +) + +entry( + index = 26, + label = "H + CH3O <=> H + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.15e+07,'cm^3/(mol*s)'), n=1.63, Ea=(1924,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH3O <=> H + CH2OH""", +) + +entry( + index = 27, + label = "H + CH3O <=> CH2(S) + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.62e+14,'cm^3/(mol*s)'), n=-0.23, Ea=(1070,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH3O <=> CH2(S) + H2O""", +) + +entry( + index = 28, + label = "H + HCCO <=> CH2(S) + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + HCCO <=> CH2(S) + CO""", +) + +entry( + index = 29, + label = "H + CH2CO <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH2CO <=> CH3 + CO""", +) + +entry( + index = 30, + label = "H + HCCOH <=> H + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + HCCOH <=> H + CH2CO""", +) + +entry( + index = 31, + label = "OH + C <=> H + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + C <=> H + CO""", +) + +entry( + index = 32, + label = "OH + CH <=> H + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH <=> H + HCO""", +) + +entry( + index = 33, + label = "OH + CH2 <=> H + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH2 <=> H + CH2O""", +) + +entry( + index = 34, + label = "OH + CH2 <=> CH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH2 <=> CH + H2O""", +) + +entry( + index = 35, + label = "OH + CH2(S) <=> H + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH2(S) <=> H + CH2O""", +) + +entry( + index = 36, + label = "OH + CH3 <=> CH2(S) + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.44e+17,'cm^3/(mol*s)'), n=-1.34, Ea=(1417,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH3 <=> CH2(S) + H2O""", +) + +entry( + index = 37, + label = "OH + CO <=> H + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.76e+07,'cm^3/(mol*s)'), n=1.228, Ea=(70,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CO <=> H + CO2""", +) + +entry( + index = 38, + label = "OH + C2H2 <=> H + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + C2H2 <=> H + CH2CO""", +) + +entry( + index = 39, + label = "OH + C2H2 <=> H + HCCOH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + C2H2 <=> H + HCCOH""", +) + +entry( + index = 40, + label = "OH + C2H2 <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + C2H2 <=> CH3 + CO""", +) + +entry( + index = 41, + label = "HO2 + CH2 <=> OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HO2 + CH2 <=> OH + CH2O""", +) + +entry( + index = 42, + label = "HO2 + CO <=> OH + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(23600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HO2 + CO <=> OH + CO2""", +) + +entry( + index = 43, + label = "C + O2 <=> O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C + O2 <=> O + CO""", +) + +entry( + index = 44, + label = "C + CH2 <=> H + C2H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C + CH2 <=> H + C2H""", +) + +entry( + index = 45, + label = "C + CH3 <=> H + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C + CH3 <=> H + C2H2""", +) + +entry( + index = 46, + label = "CH + O2 <=> O + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.71e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + O2 <=> O + HCO""", +) + +entry( + index = 47, + label = "CH + H2 <=> H + CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.08e+14,'cm^3/(mol*s)'), n=0, Ea=(3110,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + H2 <=> H + CH2""", +) + +entry( + index = 48, + label = "CH + H2O <=> H + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + H2O <=> H + CH2O""", +) + +entry( + index = 49, + label = "CH + CH2 <=> H + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + CH2 <=> H + C2H2""", +) + +entry( + index = 50, + label = "CH + CH3 <=> H + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + CH3 <=> H + C2H3""", +) + +entry( + index = 51, + label = "CH + CH4 <=> H + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + CH4 <=> H + C2H4""", +) + +entry( + index = 52, + label = "CH + CO2 <=> HCO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=0, Ea=(15792,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + CO2 <=> HCO + CO""", +) + +entry( + index = 53, + label = "CH + CH2O <=> H + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + CH2O <=> H + CH2CO""", +) + +entry( + index = 54, + label = "CH + HCCO <=> CO + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + HCCO <=> CO + C2H2""", +) + +entry( + index = 55, + label = "CH2 + O2 => OH + H + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2 + O2 => OH + H + CO""", +) + +entry( + index = 56, + label = "CH2 + CH2 <=> H2 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+15,'cm^3/(mol*s)'), n=0, Ea=(11944,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2 + CH2 <=> H2 + C2H2""", +) + +entry( + index = 57, + label = "CH2 + CH3 <=> H + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2 + CH3 <=> H + C2H4""", +) + +entry( + index = 58, + label = "CH2 + HCCO <=> C2H3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2 + HCCO <=> C2H3 + CO""", +) + +entry( + index = 59, + label = "CH2(S) + N2 <=> CH2 + N2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + N2 <=> CH2 + N2""", +) + +entry( + index = 60, + label = "CH2(S) + AR <=> CH2 + AR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + AR <=> CH2 + AR""", +) + +entry( + index = 61, + label = "CH2(S) + O2 <=> H + OH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + O2 <=> H + OH + CO""", +) + +entry( + index = 62, + label = "CH2(S) + O2 <=> CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + O2 <=> CO + H2O""", +) + +entry( + index = 63, + label = "CH2(S) + H2 <=> CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + H2 <=> CH3 + H""", +) + +entry( + index = 64, + label = "CH2(S) + H2O <=> CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + H2O <=> CH2 + H2O""", +) + +entry( + index = 65, + label = "CH2(S) + CH3 <=> H + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CH3 <=> H + C2H4""", +) + +entry( + index = 66, + label = "CH2(S) + CH4 <=> CH3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CH4 <=> CH3 + CH3""", +) + +entry( + index = 67, + label = "CH2(S) + CO <=> CH2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CO <=> CH2 + CO""", +) + +entry( + index = 68, + label = "CH2(S) + CO2 <=> CH2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CO2 <=> CH2 + CO2""", +) + +entry( + index = 69, + label = "CH2(S) + CO2 <=> CO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CO2 <=> CO + CH2O""", +) + +entry( + index = 70, + label = "CH2(S) + C2H6 <=> CH3 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + C2H6 <=> CH3 + C2H5""", +) + +entry( + index = 71, + label = "CH3 + O2 <=> O + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.56e+13,'cm^3/(mol*s)'), n=0, Ea=(30480,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> O + CH3O""", +) + +entry( + index = 72, + label = "CH3 + O2 <=> OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.31e+12,'cm^3/(mol*s)'), n=0, Ea=(20315,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> OH + CH2O""", +) + +entry( + index = 73, + label = "CH3 + CH3 <=> H + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.84e+12,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH3 <=> H + C2H5""", +) + +entry( + index = 74, + label = "HCO + H2O <=> H + CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + H2O <=> H + CO + H2O""", +) + +entry( + index = 75, + label = "C2H + O2 <=> HCO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H + O2 <=> HCO + CO""", +) + +entry( + index = 76, + label = "C2H3 + O2 <=> HCO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.58e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1015,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> HCO + CH2O""", +) + +entry( + index = 77, + label = "HCCO + O2 <=> OH + CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> OH + CO + CO""", +) + +entry( + index = 78, + label = "HCCO + HCCO <=> CO + CO + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCCO + HCCO <=> CO + CO + C2H2""", +) + +entry( + index = 79, + label = "O + CH3 => H + H2 + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3.37e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH3 => H + H2 + CO""", +) + +entry( + index = 80, + label = "O + C2H4 <=> H + CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.7e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H4 <=> H + CH2CHO""", +) + +entry( + index = 81, + label = "O + C2H5 <=> H + CH3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.096e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C2H5 <=> H + CH3CHO""", +) + +entry( + index = 82, + label = "OH + CH3 => H2 + CH2O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(8e+09,'cm^3/(mol*s)'), n=0.5, Ea=(-1755,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH3 => H2 + CH2O""", +) + +entry( + index = 83, + label = "CH2 + O2 => H + H + CO2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2 + O2 => H + H + CO2""", +) + +entry( + index = 84, + label = "CH2 + O2 <=> O + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2 + O2 <=> O + CH2O""", +) + +entry( + index = 85, + label = "CH2 + CH2 => H + H + C2H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(10989,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2 + CH2 => H + H + C2H2""", +) + +entry( + index = 86, + label = "CH2(S) + H2O => H2 + CH2O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.82e+10,'cm^3/(mol*s)'), n=0.25, Ea=(-935,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + H2O => H2 + CH2O""", +) + +entry( + index = 87, + label = "C2H3 + O2 <=> O + CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.03e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> O + CH2CHO""", +) + +entry( + index = 88, + label = "O + CH3CHO => OH + CH3 + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.92e+12,'cm^3/(mol*s)'), n=0, Ea=(1808,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH3CHO => OH + CH3 + CO""", +) + +entry( + index = 89, + label = "O2 + CH3CHO => HO2 + CH3 + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(39150,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O2 + CH3CHO => HO2 + CH3 + CO""", +) + +entry( + index = 90, + label = "H + CH3CHO => CH3 + H2 + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.05e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2405,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH3CHO => CH3 + H2 + CO""", +) + +entry( + index = 91, + label = "OH + CH3CHO => CH3 + H2O + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.343e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1113,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH3CHO => CH3 + H2O + CO""", +) + +entry( + index = 92, + label = "HO2 + CH3CHO => CH3 + H2O2 + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11923,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HO2 + CH3CHO => CH3 + H2O2 + CO""", +) + +entry( + index = 93, + label = "CH3 + CH3CHO => CH3 + CH4 + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.72e+06,'cm^3/(mol*s)'), n=1.77, Ea=(5920,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH3CHO => CH3 + CH4 + CO""", +) + +entry( + index = 94, + label = "O + CH2CHO => H + CH2 + CO2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + CH2CHO => H + CH2 + CO2""", +) + +entry( + index = 95, + label = "O2 + CH2CHO => OH + CO + CH2O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.81e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O2 + CH2CHO => OH + CO + CH2O""", +) + +entry( + index = 96, + label = "O2 + CH2CHO => OH + HCO + HCO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O2 + CH2CHO => OH + HCO + HCO""", +) + +entry( + index = 97, + label = "H + CH2CHO <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + CH2CHO <=> CH3 + HCO""", +) + +entry( + index = 98, + label = "OH + CH2CHO <=> HCO + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + CH2CHO <=> HCO + CH2OH""", +) + +entry( + index = 99, + label = "O + C3H7 <=> C2H5 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is O + C3H7 <=> C2H5 + CH2O""", +) + +entry( + index = 100, + label = "H + C3H7 <=> CH3 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.06e+06,'cm^3/(mol*s)'), n=2.19, Ea=(890,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H + C3H7 <=> CH3 + C2H5""", +) + +entry( + index = 101, + label = "OH + C3H7 <=> C2H5 + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + C3H7 <=> C2H5 + CH2OH""", +) + +entry( + index = 102, + label = "HO2 + C3H7 => OH + C2H5 + CH2O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HO2 + C3H7 => OH + C2H5 + CH2O""", +) + +entry( + index = 103, + label = "CH3 + C3H7 <=> C2H5 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.927e+13,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + C3H7 <=> C2H5 + C2H5""", +) + +entry( + index = 104, + label = "CH3F + H <=> CH4 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.83e+08,'cm^3/(mol*s)'), n=1.61, Ea=(38350,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + H <=> CH4 + F""", +) + +entry( + index = 105, + label = "CHF3 + H <=> CH2F2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF3 + H <=> CH2F2 + F""", +) + +entry( + index = 106, + label = "CF4 + H <=> CHF3 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF4 + H <=> CHF3 + F""", +) + +entry( + index = 107, + label = "CH2F2 + H <=> CH3F + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.87,'cm^3/(mol*s)'), n=1.61, Ea=(51070,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + H <=> CH3F + F""", +) + +entry( + index = 108, + label = "HCO + CH2F <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + CH2F <=> CH2CO + HF""", +) + +entry( + index = 109, + label = "HCO + CHF2 <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + CHF2 <=> CHFCO + HF""", +) + +entry( + index = 110, + label = "HCO + CF3 <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + CF3 <=> CF2CO + HF""", +) + +entry( + index = 111, + label = "CH2F + H <=> CH2(S) + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + H <=> CH2(S) + HF""", +) + +entry( + index = 112, + label = "CH2F + H <=> CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + H <=> CHF + H2""", +) + +entry( + index = 113, + label = "CHF2 + H <=> CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + H <=> CHF + HF""", +) + +entry( + index = 114, + label = "CHF2 + H <=> CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + H <=> CF2 + H2""", +) + +entry( + index = 115, + label = "CF3 + H <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + H <=> CF2 + HF""", +) + +entry( + index = 116, + label = "CH3 + F <=> CH2(S) + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + F <=> CH2(S) + HF""", +) + +entry( + index = 117, + label = "CH3 + F <=> CH2F + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + F <=> CH2F + H""", +) + +entry( + index = 118, + label = "CH2F + F <=> CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + F <=> CHF + HF""", +) + +entry( + index = 119, + label = "CHF2 + F <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + F <=> CF2 + HF""", +) + +entry( + index = 120, + label = "CH2F + O2 => CHFO + O + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.32e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + O2 => CHFO + O + H""", +) + +entry( + index = 121, + label = "CH2F + O2 <=> CHFO + OH", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(1.03e+12,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + O2 <=> CHFO + OH""", +) + +entry( + index = 122, + label = "CHF2 + O2 <=> CF2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.9e+10,'cm^3/(mol*s)'), n=0, Ea=(3490,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + O2 <=> CF2O + OH""", +) + +entry( + index = 123, + label = "CF3 + O2 <=> CF3O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + O2 <=> CF3O + O""", +) + +entry( + index = 124, + label = "CH2F + O <=> CHFO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + O <=> CHFO + H""", +) + +entry( + index = 125, + label = "CHF2 + O <=> CF2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + O <=> CF2O + H""", +) + +entry( + index = 126, + label = "CF3 + O <=> CF2O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + O <=> CF2O + F""", +) + +entry( + index = 127, + label = "CH2F + OH <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + OH <=> CH2O + HF""", +) + +entry( + index = 128, + label = "CHF2 + OH <=> CHFO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + OH <=> CHFO + HF""", +) + +entry( + index = 129, + label = "CF3 + OH <=> CF2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + OH <=> CF2O + HF""", +) + +entry( + index = 130, + label = "CH2F + HO2 => CHFO + OH + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + HO2 => CHFO + OH + H""", +) + +entry( + index = 131, + label = "CHF2 + HO2 => CF2O + OH + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + HO2 => CF2O + OH + H""", +) + +entry( + index = 132, + label = "CF3O + H2 => CF2O + HF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + H2 => CF2O + HF + H""", +) + +entry( + index = 133, + label = "CF3O + H2O => CF2O + HF + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5.13e+10,'cm^3/(mol*s)'), n=1.4, Ea=(6220,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + H2O => CF2O + HF + OH""", +) + +entry( + index = 134, + label = "CF3O + CH4 => CF2O + HF + CH3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.7e+12,'cm^3/(mol*s)'), n=0, Ea=(3200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + CH4 => CF2O + HF + CH3""", +) + +entry( + index = 135, + label = "CF3O + C2H6 => CF2O + HF + C2H5", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.81e+12,'cm^3/(mol*s)'), n=0, Ea=(1280,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + C2H6 => CF2O + HF + C2H5""", +) + +entry( + index = 136, + label = "CF3O + C2H4 => CF2O + HF + C2H3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + C2H4 => CF2O + HF + C2H3""", +) + +entry( + index = 137, + label = "CF3O + C2H2 => CF2O + CH2CF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + C2H2 => CF2O + CH2CF""", +) + +entry( + index = 138, + label = "CF3O + CH2O => CF2O + HF + HCO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + CH2O => CF2O + HF + HCO""", +) + +entry( + index = 139, + label = "CF3O + HCO => CF2O + HF + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + HCO => CF2O + HF + CO""", +) + +entry( + index = 140, + label = "CHF + O2 <=> CHFO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + O2 <=> CHFO + O""", +) + +entry( + index = 141, + label = "CF2 + O2 <=> CF2O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + O2 <=> CF2O + O""", +) + +entry( + index = 142, + label = "CHF + O <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + O <=> CO + HF""", +) + +entry( + index = 143, + label = "CF2 + O <=> CFO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + O <=> CFO + F""", +) + +entry( + index = 144, + label = "CHF + OH <=> CHFO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + OH <=> CHFO + H""", +) + +entry( + index = 145, + label = "CF2 + OH <=> CF2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + OH <=> CF2O + H""", +) + +entry( + index = 146, + label = "CHF + OH <=> HCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + OH <=> HCO + HF""", +) + +entry( + index = 147, + label = "CF2 + OH <=> CFO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + OH <=> CFO + HF""", +) + +entry( + index = 148, + label = "CHF + HO2 <=> CHFO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + HO2 <=> CHFO + OH""", +) + +entry( + index = 149, + label = "CF2 + HO2 <=> CF2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + HO2 <=> CF2O + OH""", +) + +entry( + index = 150, + label = "CHF + HO2 <=> CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + HO2 <=> CH2F + O2""", +) + +entry( + index = 151, + label = "CF2 + HO2 <=> CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + HO2 <=> CHF2 + O2""", +) + +entry( + index = 152, + label = "CHF + H2O <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + H2O <=> CH2O + HF""", +) + +entry( + index = 153, + label = "CF2 + H2O <=> CHFO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + H2O <=> CHFO + HF""", +) + +entry( + index = 154, + label = "CHF + H <=> CH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + H <=> CH + HF""", +) + +entry( + index = 155, + label = "CHF + H <=> CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + H <=> CF + H2""", +) + +entry( + index = 156, + label = "CF2 + H <=> CF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + H <=> CF + HF""", +) + +entry( + index = 157, + label = "CH2O + CHF <=> HCO + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2O + CHF <=> HCO + CH2F""", +) + +entry( + index = 158, + label = "CH2O + CHF <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2O + CHF <=> CH2CO + HF""", +) + +entry( + index = 159, + label = "CH2O + CF2 <=> HCO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2O + CF2 <=> HCO + CHF2""", +) + +entry( + index = 160, + label = "CH2O + CF2 <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2O + CF2 <=> CHFCO + HF""", +) + +entry( + index = 161, + label = "HCO + CHF <=> CO + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + CHF <=> CO + CH2F""", +) + +entry( + index = 162, + label = "HCO + CF2 <=> CO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCO + CF2 <=> CO + CHF2""", +) + +entry( + index = 163, + label = "CH2(S) + HF <=> CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + HF <=> CHF + H2""", +) + +entry( + index = 164, + label = "CHF + HF <=> CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + HF <=> CF2 + H2""", +) + +entry( + index = 165, + label = "CF + O2 <=> CFO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + O2 <=> CFO + O""", +) + +entry( + index = 166, + label = "CF + H2O <=> CHFO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + H2O <=> CHFO + H""", +) + +entry( + index = 167, + label = "CF + H <=> C + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + H <=> C + HF""", +) + +entry( + index = 168, + label = "CF + O <=> CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + O <=> CO + F""", +) + +entry( + index = 169, + label = "CF + OH <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + OH <=> CO + HF""", +) + +entry( + index = 170, + label = "CF + HO2 => CFO + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + HO2 => CFO + OH""", +) + +entry( + index = 171, + label = "CF + CH3 => CH2CF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + CH3 => CH2CF + H""", +) + +entry( + index = 172, + label = "CF + C2H3 => C2HF + CH2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + C2H3 => C2HF + CH2""", +) + +entry( + index = 173, + label = "CF + CH2 => C2HF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + CH2 => C2HF + H""", +) + +entry( + index = 174, + label = "CF + CH2(S) => C2HF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + CH2(S) => C2HF + H""", +) + +entry( + index = 175, + label = "CF + CH4 => CH2CHF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + CH4 => CH2CHF + H""", +) + +entry( + index = 176, + label = "CF + C2H4 => C2H2 + CH2F", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF + C2H4 => C2H2 + CH2F""", +) + +entry( + index = 177, + label = "CH + HF <=> CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH + HF <=> CF + H2""", +) + +entry( + index = 178, + label = "CF3O + CO <=> CO2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", +) + +entry( + index = 179, + label = "CF2O + H2O => CO2 + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2O + H2O => CO2 + HF + HF""", +) + +entry( + index = 180, + label = "CF2O + OH => CO2 + F + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2O + OH => CO2 + F + HF""", +) + +entry( + index = 181, + label = "CFO + H <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + H <=> CO + HF""", +) + +entry( + index = 182, + label = "CFO + O <=> CO2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + O <=> CO2 + F""", +) + +entry( + index = 183, + label = "CFO + OH <=> CO2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + OH <=> CO2 + HF""", +) + +entry( + index = 184, + label = "CFO + HO2 => CO2 + F + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + HO2 => CO2 + F + OH""", +) + +entry( + index = 185, + label = "CFO + CH3 <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + CH3 <=> CH2CO + HF""", +) + +entry( + index = 186, + label = "CFO + CH2F <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + CH2F <=> CHFCO + HF""", +) + +entry( + index = 187, + label = "CFO + CFO <=> CO + CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + CFO <=> CO + CF2O""", +) + +entry( + index = 188, + label = "CFO + CHF2 <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + CHF2 <=> CF2CO + HF""", +) + +entry( + index = 189, + label = "CFO + CF2 <=> CF3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFO + CF2 <=> CF3 + CO""", +) + +entry( + index = 190, + label = "CH3-CHF + H <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + H <=> C2H4 + HF""", +) + +entry( + index = 191, + label = "CHF2-CH2 + H <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH2CHF + HF""", +) + +entry( + index = 192, + label = "CH3-CF2 + H <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + H <=> CH2CHF + HF""", +) + +entry( + index = 193, + label = "CHF2-CHF + H <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + H <=> CH2CF2 + HF""", +) + +entry( + index = 194, + label = "CH2F-CF2 + H <=> CHFCHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H <=> CHFCHF[Z] + HF""", +) + +entry( + index = 195, + label = "CF3-CH2 + H <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+21,'cm^3/(mol*s)'), n=-2.27, Ea=(2240,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + H <=> CH2CF2 + HF""", +) + +entry( + index = 196, + label = "CHF2-CF2 + H <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.81e+22,'cm^3/(mol*s)'), n=-2.92, Ea=(3070,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + H <=> CHFCF2 + HF""", +) + +entry( + index = 197, + label = "CH2F-CH2 + H <=> CH3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + H <=> CH3 + CH2F""", +) + +entry( + index = 198, + label = "CH3-CHF + H <=> CH3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + H <=> CH3 + CH2F""", +) + +entry( + index = 199, + label = "CH2F-CHF + H <=> CH2F + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + H <=> CH2F + CH2F""", +) + +entry( + index = 200, + label = "CHF2-CH2 + H <=> CH3 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", +) + +entry( + index = 201, + label = "CH3-CF2 + H <=> CH3 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", +) + +entry( + index = 202, + label = "CHF2-CHF + H <=> CH2F + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + H <=> CH2F + CHF2""", +) + +entry( + index = 203, + label = "CH2F-CF2 + H <=> CH2F + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H <=> CH2F + CHF2""", +) + +entry( + index = 204, + label = "CF3-CH2 + H <=> CH3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + H <=> CH3 + CF3""", +) + +entry( + index = 205, + label = "CF3-CHF + H <=> CF3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", +) + +entry( + index = 206, + label = "CHF2-CF2 + H <=> CHF2 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + H <=> CHF2 + CHF2""", +) + +entry( + index = 207, + label = "CF3-CF2 + H <=> CHF2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + H <=> CHF2 + CF3""", +) + +entry( + index = 208, + label = "CH3 + CH2F <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH2F <=> C2H4 + HF""", +) + +entry( + index = 209, + label = "CH2F + CH2F <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CH2F <=> CH2CHF + HF""", +) + +entry( + index = 210, + label = "CH3 + CHF2 <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CHF2 <=> CH2CHF + HF""", +) + +entry( + index = 211, + label = "CH2F + CHF2 <=> CHFCHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CHF2 <=> CHFCHF[Z] + HF""", +) + +entry( + index = 212, + label = "CH2F + CHF2 <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CHF2 <=> CH2CF2 + HF""", +) + +entry( + index = 213, + label = "CH3 + CF3 <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CF3 <=> CH2CF2 + HF""", +) + +entry( + index = 214, + label = "CHF2 + CHF2 <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CHF2 <=> CHFCF2 + HF""", +) + +entry( + index = 215, + label = "CHF2 + CF3 <=> CF2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CF3 <=> CF2CF2 + HF""", +) + +entry( + index = 216, + label = "C2H5 + CH2F <=> C3H6 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + CH2F <=> C3H6 + HF""", +) + +entry( + index = 217, + label = "CHF2 + CH3 <=> CH4 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CH3 <=> CH4 + CF2""", +) + +entry( + index = 218, + label = "CH2F-CH2 + H <=> CH3-CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + H <=> CH3-CHF + H""", +) + +entry( + index = 219, + label = "CHF2-CH2 + H <=> CH3-CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", +) + +entry( + index = 220, + label = "CH2F-CF2 + H <=> CHF2-CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H <=> CHF2-CHF + H""", +) + +entry( + index = 221, + label = "CH3F + CH2(S) <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + CH2(S) <=> C2H4 + HF""", +) + +entry( + index = 222, + label = "CH2F2 + CH2(S) <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + CH2(S) <=> CH2CHF + HF""", +) + +entry( + index = 223, + label = "CHF3 + CH2(S) <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF3 + CH2(S) <=> CH2CF2 + HF""", +) + +entry( + index = 224, + label = "CF4 + CH2(S) <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF4 + CH2(S) <=> CHFCF2 + HF""", +) + +entry( + index = 225, + label = "CH4 + CHF <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH4 + CHF <=> C2H4 + HF""", +) + +entry( + index = 226, + label = "CH3F + CHF <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + CHF <=> CH2CHF + HF""", +) + +entry( + index = 227, + label = "CH2F2 + CHF <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + CHF <=> CH2CF2 + HF""", +) + +entry( + index = 228, + label = "CH2F2 + CHF <=> CHFCHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + CHF <=> CHFCHF[Z] + HF""", +) + +entry( + index = 229, + label = "CHF3 + CHF <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF3 + CHF <=> CHFCF2 + HF""", +) + +entry( + index = 230, + label = "CF4 + CHF <=> CF2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF4 + CHF <=> CF2CF2 + HF""", +) + +entry( + index = 231, + label = "CH4 + CF2 <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH4 + CF2 <=> CH2CHF + HF""", +) + +entry( + index = 232, + label = "CH3F + CF2 <=> CH2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + CF2 <=> CH2CF2 + HF""", +) + +entry( + index = 233, + label = "CH3F + CF2 <=> CHFCHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3F + CF2 <=> CHFCHF[Z] + HF""", +) + +entry( + index = 234, + label = "CH2F2 + CF2 <=> CHFCF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F2 + CF2 <=> CHFCF2 + HF""", +) + +entry( + index = 235, + label = "CHF3 + CF2 <=> CF2CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF3 + CF2 <=> CF2CF2 + HF""", +) + +entry( + index = 236, + label = "CH3 + CH2F <=> CH4 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH2F <=> CH4 + CHF""", +) + +entry( + index = 237, + label = "CH2F + CH2F <=> CH3F + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CH2F <=> CH3F + CHF""", +) + +entry( + index = 238, + label = "CHF2 + CH2F <=> CH2F2 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CH2F <=> CH2F2 + CHF""", +) + +entry( + index = 239, + label = "CF3 + CH2F <=> CHF3 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + CH2F <=> CHF3 + CHF""", +) + +entry( + index = 240, + label = "CH2F + CHF2 <=> CH3F + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CHF2 <=> CH3F + CF2""", +) + +entry( + index = 241, + label = "CHF2 + CHF2 <=> CH2F2 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CHF2 <=> CH2F2 + CF2""", +) + +entry( + index = 242, + label = "CF3 + CHF2 <=> CHF3 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + CHF2 <=> CHF3 + CF2""", +) + +entry( + index = 243, + label = "CF3-CF2 <=> CF2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", +) + +entry( + index = 244, + label = "CF3-CH2 + O2 => CF3 + CH2O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + O2 => CF3 + CH2O + O""", +) + +entry( + index = 245, + label = "CF3-CHF + O2 => CF3 + CHFO + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + O2 => CF3 + CHFO + O""", +) + +entry( + index = 246, + label = "CF3-CF2 + O2 => CF3 + CF2O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2O + O""", +) + +entry( + index = 247, + label = "CH2F-CH2 + O <=> CH2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + O <=> CH2CO + HF + H""", +) + +entry( + index = 248, + label = "CHF2-CH2 + O <=> CHFCO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + O <=> CHFCO + HF + H""", +) + +entry( + index = 249, + label = "CF3-CH2 + O <=> CF2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + O <=> CF2CO + HF + H""", +) + +entry( + index = 250, + label = "CH3-CHF + O <=> CH2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + O <=> CH2CO + HF + H""", +) + +entry( + index = 251, + label = "CH2F-CHF + O <=> CHFCO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + O <=> CHFCO + HF + H""", +) + +entry( + index = 252, + label = "CHF2-CHF + O <=> CF2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + O <=> CF2CO + HF + H""", +) + +entry( + index = 253, + label = "CF3-CHF + O => CF3 + CFO + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + O => CF3 + CFO + H""", +) + +entry( + index = 254, + label = "CH3-CF2 + O <=> CH2CO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + O <=> CH2CO + HF + F""", +) + +entry( + index = 255, + label = "CH2F-CF2 + O <=> CHFCO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + O <=> CHFCO + HF + F""", +) + +entry( + index = 256, + label = "CHF2-CF2 + O <=> CF2CO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + O <=> CF2CO + HF + F""", +) + +entry( + index = 257, + label = "CF3-CF2 + O => CF3 + CFO + F", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + O => CF3 + CFO + F""", +) + +entry( + index = 258, + label = "CH2F-CH2 + O <=> CH2O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + O <=> CH2O + CH2F""", +) + +entry( + index = 259, + label = "CHF2-CH2 + O <=> CH2O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", +) + +entry( + index = 260, + label = "CF3-CH2 + O <=> CH2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + O <=> CH2O + CF3""", +) + +entry( + index = 261, + label = "CH3-CHF + O <=> CHFO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + O <=> CHFO + CH3""", +) + +entry( + index = 262, + label = "CH2F-CHF + O <=> CHFO + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + O <=> CHFO + CH2F""", +) + +entry( + index = 263, + label = "CHF2-CHF + O <=> CHFO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + O <=> CHFO + CHF2""", +) + +entry( + index = 264, + label = "CF3-CHF + O <=> CHFO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + O <=> CHFO + CF3""", +) + +entry( + index = 265, + label = "CH3-CF2 + O <=> CF2O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + O <=> CF2O + CH3""", +) + +entry( + index = 266, + label = "CH2F-CF2 + O <=> CF2O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + O <=> CF2O + CH2F""", +) + +entry( + index = 267, + label = "CHF2-CF2 + O <=> CF2O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + O <=> CF2O + CHF2""", +) + +entry( + index = 268, + label = "CF3-CF2 + O <=> CF2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + O <=> CF2O + CF3""", +) + +entry( + index = 269, + label = "CH2F-CH2 + OH => CH2CO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + OH => CH2CO + HF + H2""", +) + +entry( + index = 270, + label = "CHF2-CH2 + OH => CHFCO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + OH => CHFCO + HF + H2""", +) + +entry( + index = 271, + label = "CF3-CH2 + OH => CF2CO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + OH => CF2CO + HF + H2""", +) + +entry( + index = 272, + label = "CH3-CHF + OH => CH2CO + H2 + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + OH => CH2CO + H2 + HF""", +) + +entry( + index = 273, + label = "CH2F-CHF + OH => CH2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + OH => CH2CO + HF + HF""", +) + +entry( + index = 274, + label = "CHF2-CHF + OH => CHFCO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + OH => CHFCO + HF + HF""", +) + +entry( + index = 275, + label = "CF3-CHF + OH => CF2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + OH => CF2CO + HF + HF""", +) + +entry( + index = 276, + label = "CH3-CF2 + OH => CH2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + OH => CH2CO + HF + HF""", +) + +entry( + index = 277, + label = "CH2F-CF2 + OH => CHFCO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + OH => CHFCO + HF + HF""", +) + +entry( + index = 278, + label = "CHF2-CF2 + OH => CF2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + OH => CF2CO + HF + HF""", +) + +entry( + index = 279, + label = "CF3-CF2 + OH => CF3 + CFO + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + OH => CF3 + CFO + HF""", +) + +entry( + index = 280, + label = "CH3-CHF + HO2 => CH3 + CHFO + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CHF + HO2 => CH3 + CHFO + OH""", +) + +entry( + index = 281, + label = "CH3-CF2 + HO2 => CH3 + CF2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3-CF2 + HO2 => CH3 + CF2O + OH""", +) + +entry( + index = 282, + label = "CH2F-CH2 + HO2 => CH2F + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CH2 + HO2 => CH2F + CH2O + OH""", +) + +entry( + index = 283, + label = "CH2F-CHF + HO2 => CH2F + CHFO + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CHF + HO2 => CH2F + CHFO + OH""", +) + +entry( + index = 284, + label = "CH2F-CF2 + HO2 => CH2F + CF2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F-CF2 + HO2 => CH2F + CF2O + OH""", +) + +entry( + index = 285, + label = "CHF2-CH2 + HO2 => CHF2 + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CH2 + HO2 => CHF2 + CH2O + OH""", +) + +entry( + index = 286, + label = "CHF2-CHF + HO2 => CHF2 + CHFO + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CHF + HO2 => CHF2 + CHFO + OH""", +) + +entry( + index = 287, + label = "CHF2-CF2 + HO2 => CHF2 + CF2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2-CF2 + HO2 => CHF2 + CF2O + OH""", +) + +entry( + index = 288, + label = "CF3-CH2 + HO2 => CF3 + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CH2 + HO2 => CF3 + CH2O + OH""", +) + +entry( + index = 289, + label = "CF3-CHF + HO2 => CF3 + CHFO + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CHF + HO2 => CF3 + CHFO + OH""", +) + +entry( + index = 290, + label = "CF3-CF2 + HO2 => CF3 + CF2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + HO2 => CF3 + CF2O + OH""", +) + +entry( + index = 291, + label = "CH2(S) + CHF <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CHF <=> C2H2 + HF""", +) + +entry( + index = 292, + label = "CH2(S) + CF2 <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CF2 <=> C2HF + HF""", +) + +entry( + index = 293, + label = "CHF + CHF <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + CHF <=> C2HF + HF""", +) + +entry( + index = 294, + label = "CHF + CF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", +) + +entry( + index = 295, + label = "CH2(S) + CHF <=> CH2CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CHF <=> CH2CHF""", +) + +entry( + index = 296, + label = "CH2(S) + CF2 <=> CH2CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CF2 <=> CH2CF2""", +) + +entry( + index = 297, + label = "CHF + CHF <=> CHFCHF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + CHF <=> CHFCHF[Z]""", +) + +entry( + index = 298, + label = "CHF + CF2 <=> CHFCF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + CF2 <=> CHFCF2""", +) + +entry( + index = 299, + label = "CH2(S) + CHF <=> CH2CF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CHF <=> CH2CF + H""", +) + +entry( + index = 300, + label = "CH2(S) + CHF <=> CHFCH[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CHF <=> CHFCH[Z] + H""", +) + +entry( + index = 301, + label = "CH2(S) + CF2 <=> CF2CH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + CF2 <=> CF2CH + H""", +) + +entry( + index = 302, + label = "CHF + CHF <=> CHFCF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + CHF <=> CHFCF[Z] + H""", +) + +entry( + index = 303, + label = "CHF + CF2 <=> CF2CF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF + CF2 <=> CF2CF + H""", +) + +entry( + index = 304, + label = "CH2CF + H <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF + H <=> C2H2 + HF""", +) + +entry( + index = 305, + label = "CF2CH + H <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CH + H <=> C2HF + HF""", +) + +entry( + index = 306, + label = "CF2CF + H <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF + H <=> C2F2 + HF""", +) + +entry( + index = 307, + label = "C2H4 + F <=> CH2CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H4 + F <=> CH2CHF + H""", +) + +entry( + index = 308, + label = "CH2CHF + F <=> CH2CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHF + F <=> CH2CF2 + H""", +) + +entry( + index = 309, + label = "CH2CHF + F <=> CHFCHF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHF + F <=> CHFCHF[Z] + H""", +) + +entry( + index = 310, + label = "CHFCHF[Z] + F <=> CHFCF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHF[Z] + F <=> CHFCF2 + H""", +) + +entry( + index = 311, + label = "CHFCF2 + F <=> CF2CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + F <=> CF2CF2 + H""", +) + +entry( + index = 312, + label = "CF2CF2 + F <=> CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF2 + F <=> CF3-CF2""", +) + +entry( + index = 313, + label = "CH2CHF + O <=> CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHF + O <=> CH2F + HCO""", +) + +entry( + index = 314, + label = "CHFCHF[Z] + O <=> CH2F + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHF[Z] + O <=> CH2F + CFO""", +) + +entry( + index = 315, + label = "CH2CF2 + O <=> CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF2 + O <=> CHF2 + HCO""", +) + +entry( + index = 316, + label = "CHFCF2 + O <=> CHF2 + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CHF2 + CFO""", +) + +entry( + index = 317, + label = "CHFCF2 + O <=> CF2 + CHFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CF2 + CHFO""", +) + +entry( + index = 318, + label = "CHFCF2 + O <=> CHF + CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CHF + CF2O""", +) + +entry( + index = 319, + label = "CF2CF2 + O <=> CF2 + CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF2 + O <=> CF2 + CF2O""", +) + +entry( + index = 320, + label = "CH2CHF + O <=> CH3 + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CHF + O <=> CH3 + CFO""", +) + +entry( + index = 321, + label = "CHFCF2 + OH <=> CF2O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + OH <=> CF2O + CH2F""", +) + +entry( + index = 322, + label = "CHFCF2 + OH <=> CHFO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF2 + OH <=> CHFO + CHF2""", +) + +entry( + index = 323, + label = "CH2CF + O <=> CH2CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF + O <=> CH2CO + F""", +) + +entry( + index = 324, + label = "CHFCH[Z] + O <=> CHFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCH[Z] + O <=> CHFCO + H""", +) + +entry( + index = 325, + label = "CHFCF[Z] + O <=> CHFCO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF[Z] + O <=> CHFCO + F""", +) + +entry( + index = 326, + label = "CF2CH + O <=> CF2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CH + O <=> CF2CO + H""", +) + +entry( + index = 327, + label = "CF2CF + O <=> CF2CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF + O <=> CF2CO + F""", +) + +entry( + index = 328, + label = "CH2CF + OH <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF + OH <=> CH2CO + HF""", +) + +entry( + index = 329, + label = "CHFCH[Z] + OH <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCH[Z] + OH <=> CH2CO + HF""", +) + +entry( + index = 330, + label = "CHFCF[Z] + OH <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF[Z] + OH <=> CHFCO + HF""", +) + +entry( + index = 331, + label = "CF2CF + OH <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF + OH <=> CF2CO + HF""", +) + +entry( + index = 332, + label = "CH2CF + OH <=> CH3 + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF + OH <=> CH3 + CFO""", +) + +entry( + index = 333, + label = "CHFCH[Z] + OH <=> CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCH[Z] + OH <=> CH2F + HCO""", +) + +entry( + index = 334, + label = "CHFCF[Z] + OH <=> CH2F + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF[Z] + OH <=> CH2F + CFO""", +) + +entry( + index = 335, + label = "CF2CF + OH <=> CHF2 + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF + OH <=> CHF2 + CFO""", +) + +entry( + index = 336, + label = "C2HF + O <=> CFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.25e+12,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2HF + O <=> CFCO + H""", +) + +entry( + index = 337, + label = "C2F2 + O <=> CFCO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2F2 + O <=> CFCO + F""", +) + +entry( + index = 338, + label = "C2HF + OH <=> CHFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2HF + OH <=> CHFCO + H""", +) + +entry( + index = 339, + label = "C2HF + OH <=> CH2F + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2HF + OH <=> CH2F + CO""", +) + +entry( + index = 340, + label = "C2HF + OH <=> HCCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2HF + OH <=> HCCO + HF""", +) + +entry( + index = 341, + label = "C2F2 + OH <=> CF2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2F2 + OH <=> CF2CO + H""", +) + +entry( + index = 342, + label = "C2F2 + OH <=> CFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2F2 + OH <=> CFCO + HF""", +) + +entry( + index = 343, + label = "CH2F + CH2 <=> CH2CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CH2 <=> CH2CHF + H""", +) + +entry( + index = 344, + label = "CH2F + CH2 <=> C2H4 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CH2 <=> C2H4 + F""", +) + +entry( + index = 345, + label = "CHF2 + CH2 <=> CH2CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CH2 <=> CH2CF2 + H""", +) + +entry( + index = 346, + label = "CHF2 + CH2 <=> CH2CHF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CH2 <=> CH2CHF + F""", +) + +entry( + index = 347, + label = "CF3 + CH2 <=> CH2CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + CH2 <=> CH2CF2 + F""", +) + +entry( + index = 348, + label = "CH2F + CH2(S) <=> CH2CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CH2(S) <=> CH2CHF + H""", +) + +entry( + index = 349, + label = "CH2F + CH2(S) <=> C2H4 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CH2(S) <=> C2H4 + F""", +) + +entry( + index = 350, + label = "CHF2 + CH2(S) <=> CH2CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CH2(S) <=> CH2CF2 + H""", +) + +entry( + index = 351, + label = "CHF2 + CH2(S) <=> CH2CHF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CH2(S) <=> CH2CHF + F""", +) + +entry( + index = 352, + label = "CF3 + CH2(S) <=> CH2CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + CH2(S) <=> CH2CF2 + F""", +) + +entry( + index = 353, + label = "CH3 + CHF <=> CH2CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CHF <=> CH2CHF + H""", +) + +entry( + index = 354, + label = "CH2F + CHF <=> CHFCHF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CHF <=> CHFCHF[Z] + H""", +) + +entry( + index = 355, + label = "CH2F + CHF <=> CH2CHF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CHF <=> CH2CHF + F""", +) + +entry( + index = 356, + label = "CHF2 + CHF <=> CHFCF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CHF <=> CHFCF2 + H""", +) + +entry( + index = 357, + label = "CHF2 + CHF <=> CHFCHF[Z] + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CHF <=> CHFCHF[Z] + F""", +) + +entry( + index = 358, + label = "CF3 + CHF <=> CHFCF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3 + CHF <=> CHFCF2 + F""", +) + +entry( + index = 359, + label = "CH3 + CF2 <=> CH2CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CF2 <=> CH2CF2 + H""", +) + +entry( + index = 360, + label = "CH2F + CF2 <=> CH2CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CF2 <=> CH2CF2 + F""", +) + +entry( + index = 361, + label = "CH2F + CF2 <=> CHFCF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2F + CF2 <=> CHFCF2 + H""", +) + +entry( + index = 362, + label = "CHF2 + CF2 <=> CF2CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CF2 <=> CF2CF2 + H""", +) + +entry( + index = 363, + label = "CHF2 + CF2 <=> CHFCF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHF2 + CF2 <=> CHFCF2 + F""", +) + +entry( + index = 364, + label = "CHFCO + H <=> CH2F + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCO + H <=> CH2F + CO""", +) + +entry( + index = 365, + label = "CF2CO + H <=> CHF2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CO + H <=> CHF2 + CO""", +) + +entry( + index = 366, + label = "CHFCO + O <=> CHFO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCO + O <=> CHFO + CO""", +) + +entry( + index = 367, + label = "CF2CO + O <=> CF2O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CO + O <=> CF2O + CO""", +) + +entry( + index = 368, + label = "CFCO + H <=> CHF + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCO + H <=> CHF + CO""", +) + +entry( + index = 369, + label = "CFCO + O <=> CFO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCO + O <=> CFO + CO""", +) + +entry( + index = 370, + label = "HCCO + F <=> CHF + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is HCCO + F <=> CHF + CO""", +) + +entry( + index = 371, + label = "CFCO + F <=> CF2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCO + F <=> CF2 + CO""", +) + +entry( + index = 372, + label = "CF3-CF2 + F <=> CF3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", +) + +entry( + index = 373, + label = "CF2CF2 + F <=> CF3 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF2 + F <=> CF3 + CF2""", +) + +entry( + index = 374, + label = "CHFCF[Z] + F <=> CHF + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCF[Z] + F <=> CHF + CF2""", +) + +entry( + index = 375, + label = "CF2CF + F <=> CF2 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2CF + F <=> CF2 + CF2""", +) + +entry( + index = 376, + label = "CF3CO + F <=> CF3 + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CO + F <=> CF3 + CFO""", +) + +entry( + index = 377, + label = "CF3CO + F <=> CF4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CO + F <=> CF4 + CO""", +) + +entry( + index = 378, + label = "CF2 + F2 <=> CF3 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF2 + F2 <=> CF3 + F""", +) + +entry( + index = 379, + label = "H2 + F2 <=> HF + F + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is H2 + F2 <=> HF + F + H""", +) + +entry( + index = 380, + label = "F2 + CO <=> CFO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is F2 + CO <=> CFO + F""", +) + +entry( + index = 381, + label = "C + F2 <=> CF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C + F2 <=> CF + F""", +) + +entry( + index = 382, + label = "C2H4 + F2 <=> CH2F-CH2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+10,'cm^3/(mol*s)'), n=0, Ea=(4590,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is C2H4 + F2 <=> CH2F-CH2 + F""", +) + +entry( + index = 383, + label = "CH4 + F2 <=> CH3 + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH4 + F2 <=> CH3 + HF + F""", +) + +entry( + index = 384, + label = "OH + F2 <=> HF + F + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is OH + F2 <=> HF + F + O""", +) + +entry( + index = 385, + label = "CF3CHCH2 + OH <=> CF3COCH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + OH <=> CF3COCH3 + H""", +) + +entry( + index = 386, + label = "CF3CHCH2 + H <=> C2H4 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6070,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + H <=> C2H4 + CF3""", +) + +entry( + index = 387, + label = "CF3CHCH2 + O <=> CH3CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + O <=> CH3CO + CF3""", +) + +entry( + index = 388, + label = "CF3CHCH2 + OH <=> CH3CHO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + OH <=> CH3CHO + CF3""", +) + +entry( + index = 389, + label = "CF3CHCH2 + CH3 <=> C3H6 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + CH3 <=> C3H6 + CF3""", +) + +entry( + index = 390, + label = "CF3CHCH2 + F <=> CF4 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + F <=> CF4 + C2H3""", +) + +entry( + index = 391, + label = "CF3CHCH2 + F <=> CF3 + CH2CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + F <=> CF3 + CH2CHF""", +) + +entry( + index = 392, + label = "CF3CHCH2 + CF2 <=> CH2CF2 + CHFCF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + CF2 <=> CH2CF2 + CHFCF2""", +) + +entry( + index = 393, + label = "CF3CHCH2 + CF3 <=> CF3-CF3 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 + CF3 <=> CF3-CF3 + C2H3""", +) + +entry( + index = 394, + label = "CF3CHCH2 <=> CF3CCH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(63000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 <=> CF3CCH + H2""", +) + +entry( + index = 395, + label = "CF3CHCH2 <=> CHF3 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+15,'s^-1'), n=0, Ea=(68100,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 <=> CHF3 + C2H2""", +) + +entry( + index = 396, + label = "CF3CHCH2 <=> CF2 + CH2CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(77000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CHCH2 <=> CF2 + CH2CHF""", +) + +entry( + index = 397, + label = "CF3CCH2 <=> C2H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 <=> C2H2 + CF3""", +) + +entry( + index = 398, + label = "CF3CCH2 + H <=> C2H3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + H <=> C2H3 + CF3""", +) + +entry( + index = 399, + label = "CF3CCH2 + O <=> CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + O <=> CH2CO + CF3""", +) + +entry( + index = 400, + label = "CF3CCH2 + OH <=> CH2CO + CF3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + OH <=> CH2CO + CF3 + H""", +) + +entry( + index = 401, + label = "CF3CCH2 + CH3 <=> CH3CCH2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + CH3 <=> CH3CCH2 + CF3""", +) + +entry( + index = 402, + label = "CF3CCH2 + CF2 <=> CHF2 + CF3CCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH2 + CF2 <=> CHF2 + CF3CCH""", +) + +entry( + index = 403, + label = "CF3CCH + H <=> C2H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH + H <=> C2H2 + CF3""", +) + +entry( + index = 404, + label = "CF3CCH + O <=> HCCO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH + O <=> HCCO + CF3""", +) + +entry( + index = 405, + label = "CF3CCH + OH <=> CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH + OH <=> CH2CO + CF3""", +) + +entry( + index = 406, + label = "CH3CO + CF3 <=> CO + CH3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + CF3 <=> CO + CH3 + CF3""", +) + +entry( + index = 407, + label = "CF3COCH3 + CF3 <=> CH2CO + CHF3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(21500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3COCH3 + CF3 <=> CH2CO + CHF3 + CF3""", +) + +entry( + index = 408, + label = "CF3COCH3 + H <=> CH2CO + H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3COCH3 + H <=> CH2CO + H2 + CF3""", +) + +entry( + index = 409, + label = "CF3COCH3 + OH <=> CH2CO + H2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3COCH3 + OH <=> CH2CO + H2O + CF3""", +) + +entry( + index = 410, + label = "CF3COCH3 + F <=> HF + CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3COCH3 + F <=> HF + CH2CO + CF3""", +) + +entry( + index = 411, + label = "CF3CCH + F <=> CF3 + C2HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(12500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH + F <=> CF3 + C2HF""", +) + +entry( + index = 412, + label = "CF3CCH + CF2 <=> CF2CF2 + C2HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH + CF2 <=> CF2CF2 + C2HF""", +) + +entry( + index = 413, + label = "CF3CCH + CF3 <=> CF2CF2 + CF2CH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(29000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH + CF3 <=> CF2CF2 + CF2CH""", +) + +entry( + index = 414, + label = "CF3CCH + O <=> CO + CHFCF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3CCH + O <=> CO + CHFCF2""", +) + +entry( + index = 415, + label = "CHFCCF3 <=> CF3 + C2HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 <=> CF3 + C2HF""", +) + +entry( + index = 416, + label = "CHFCHCF3 <=> HF + CF3CCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+51,'s^-1'), n=-10.897, Ea=(102870,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 <=> HF + CF3CCH""", +) + +entry( + index = 417, + label = "CHFCHCF3 + H <=> CF3 + CH2CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + H <=> CF3 + CH2CHF""", +) + +entry( + index = 418, + label = "CHFCHCF3 + O <=> CFO + CF3-CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + O <=> CFO + CF3-CH2""", +) + +entry( + index = 419, + label = "CHFCHCF3 + O <=> CF3 + CH2F + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.25e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + O <=> CF3 + CH2F + CO""", +) + +entry( + index = 420, + label = "CHFCHCF3 + OH <=> CHFO + CF3-CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.75e+11,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + OH <=> CHFO + CF3-CH2""", +) + +entry( + index = 421, + label = "CHFCHCF3 + F <=> CF3 + CH2CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + F <=> CF3 + CH2CF2""", +) + +entry( + index = 422, + label = "CHFCHCF3 + F <=> CF3 + CHFCHF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCHCF3 + F <=> CF3 + CHFCHF[Z]""", +) + +entry( + index = 423, + label = "CHFCCF3 + H <=> CF3 + CHFCH[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 + H <=> CF3 + CHFCH[Z]""", +) + +entry( + index = 424, + label = "CFCHCF3 + H <=> CF3 + CH2CF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + H <=> CF3 + CH2CF""", +) + +entry( + index = 425, + label = "CFCHCF3 + H <=> HF + CF3CCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + H <=> HF + CF3CCH""", +) + +entry( + index = 426, + label = "CHFCCF3 + OH <=> CF3 + CH2CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 + OH <=> CF3 + CH2CFO""", +) + +entry( + index = 427, + label = "CFCHCF3 + OH <=> CF3 + CH2CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + OH <=> CF3 + CH2CFO""", +) + +entry( + index = 428, + label = "CHFCCF3 + CF2 <=> CHF2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 + CF2 <=> CHF2 + CFCCF3""", +) + +entry( + index = 429, + label = "CFCHCF3 + CF2 <=> CHF2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + CF2 <=> CHF2 + CFCCF3""", +) + +entry( + index = 430, + label = "CHFCCF3 + F <=> CF3 + CHFCF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CHFCCF3 + F <=> CF3 + CHFCF[Z]""", +) + +entry( + index = 431, + label = "CFCHCF3 + F <=> CF3 + CHFCF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCHCF3 + F <=> CF3 + CHFCF[Z]""", +) + +entry( + index = 432, + label = "CH2CFO + H <=> CH3 + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFO + H <=> CH3 + CFO""", +) + +entry( + index = 433, + label = "CH2CFO + F <=> CH2F + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFO + F <=> CH2F + CFO""", +) + +entry( + index = 434, + label = "CH2CFO + CF3 <=> CF3-CH2 + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFO + CF3 <=> CF3-CH2 + CFO""", +) + +entry( + index = 435, + label = "CH2CFCF3 <=> CF3CCH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+44,'s^-1'), n=-8.492, Ea=(99304,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 <=> CF3CCH + HF""", +) + +entry( + index = 436, + label = "CH2CFCF3 + H <=> CH2CHF + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + H <=> CH2CHF + CF3""", +) + +entry( + index = 437, + label = "CH2CFCF3 + OH <=> CH3 + CF3COF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+11,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + OH <=> CH3 + CF3COF""", +) + +entry( + index = 438, + label = "CH2CFCF3 + O <=> CF3-CHF + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + O <=> CF3-CHF + HCO""", +) + +entry( + index = 439, + label = "CH2CFCF3 + O <=> CH2F + CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.25e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + O <=> CH2F + CO + CF3""", +) + +entry( + index = 440, + label = "CH2CFCF3 + F <=> CH2CF2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + F <=> CH2CF2 + CF3""", +) + +entry( + index = 441, + label = "CH2CFCF3 + F <=> CHFCHF[Z] + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CFCF3 + F <=> CHFCHF[Z] + CF3""", +) + +entry( + index = 442, + label = "CH-CFCF3 <=> CF3CCH + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(57000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 <=> CF3CCH + F""", +) + +entry( + index = 443, + label = "CH-CFCF3 + O2 <=> HO2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + O2 <=> HO2 + CFCCF3""", +) + +entry( + index = 444, + label = "CH-CFCF3 + H <=> CF3 + CH2CF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + H <=> CF3 + CH2CF""", +) + +entry( + index = 445, + label = "CH-CFCF3 + H <=> H2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + H <=> H2 + CFCCF3""", +) + +entry( + index = 446, + label = "CH-CFCF3 + OH <=> CF3 + CH2CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + OH <=> CF3 + CH2CFO""", +) + +entry( + index = 447, + label = "CH-CFCF3 + OH <=> H2O + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + OH <=> H2O + CFCCF3""", +) + +entry( + index = 448, + label = "CH-CFCF3 + CH3 <=> CH4 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + CH3 <=> CH4 + CFCCF3""", +) + +entry( + index = 449, + label = "CH-CFCF3 + CF3 <=> CHF3 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + CF3 <=> CHF3 + CFCCF3""", +) + +entry( + index = 450, + label = "CH-CFCF3 + CF2 <=> CHF2 + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + CF2 <=> CHF2 + CFCCF3""", +) + +entry( + index = 451, + label = "CH-CFCF3 + F <=> HF + CFCCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + F <=> HF + CFCCF3""", +) + +entry( + index = 452, + label = "CH-CFCF3 + F <=> CF3 + CHFCF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH-CFCF3 + F <=> CF3 + CHFCF[Z]""", +) + +entry( + index = 453, + label = "CFCCF3 + H <=> CF3 + C2HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCCF3 + H <=> CF3 + C2HF""", +) + +entry( + index = 454, + label = "CFCCF3 + O <=> CF3 + CFCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCCF3 + O <=> CF3 + CFCO""", +) + +entry( + index = 455, + label = "CFCCF3 + OH <=> CF3 + CHFCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCCF3 + OH <=> CF3 + CHFCO""", +) + +entry( + index = 456, + label = "CFCCF3 + F <=> CF3 + C2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCCF3 + F <=> CF3 + C2F2""", +) + +entry( + index = 457, + label = "CFCCF3 <=> CF2 + C2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+15,'s^-1'), n=0, Ea=(89000,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CFCCF3 <=> CF2 + C2F2""", +) + +entry( + index = 458, + label = "CH2CF + CF3 <=> CF3CCH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.18e+13,'cm^3/(mol*s)'), n=0, Ea=(5880,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CH2CF + CF3 <=> CF3CCH + HF""", +) + +entry( + index = 459, + label = "CF3-CF3 + F <=> CF3 + CF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = u"""The chemkin file reaction is CF3-CF3 + F <=> CF3 + CF4""", +) + +entry( + index = 460, + label = "O + O <=> O2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.6, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 15.4, 'CF': 6.0, '[H][H]': 2.4, 'FCF': 6.0, '[C-]#[O+]': 1.75, '[Ar]': 0.83}), + shortDesc = u"""The chemkin file reaction is O + O <=> O2""", +) + +entry( + index = 461, + label = "O + H <=> OH", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is O + H <=> OH""", +) + +entry( + index = 462, + label = "O + CO <=> CO2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(2385,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.02e+14,'cm^6/(mol^2*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.5, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, '[O][O]': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.5}), + shortDesc = u"""The chemkin file reaction is O + CO <=> CO2""", +) + +entry( + index = 463, + label = "H + O2 <=> HO2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.8e+18,'cm^6/(mol^2*s)'), n=-0.86, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'N#N': 0.0, 'O=C=O': 1.5, 'F': 2.0, 'CC': 1.5, 'CF': 6.0, 'O': 0.0, '[O][O]': 0.0, 'FCF': 6.0, '[C-]#[O+]': 0.75, '[Ar]': 0.0}), + shortDesc = u"""The chemkin file reaction is H + O2 <=> HO2""", +) + +entry( + index = 464, + label = "H + H <=> H2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 0.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 0.0, 'CF': 6.0, '[H][H]': 0.0, 'FCF': 6.0, '[Ar]': 0.63}), + shortDesc = u"""The chemkin file reaction is H + H <=> H2""", +) + +entry( + index = 465, + label = "H + OH <=> H2O", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.2e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'CC': 3.0, 'C': 2.0, '[H][H]': 0.73, 'O': 3.65, '[Ar]': 0.38}), + shortDesc = u"""The chemkin file reaction is H + OH <=> H2O""", +) + +entry( + index = 466, + label = "H + CH2 <=> CH3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.04e+26,'cm^6/(mol^2*s)'), n=-2.76, Ea=(1600,'cal/mol'), T0=(1,'K')), alpha=0.562, T3=(91,'K'), T1=(5836,'K'), T2=(8552,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + CH2 <=> CH3""", +) + +entry( + index = 467, + label = "H + CH3 <=> CH4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.39e+16,'cm^3/(mol*s)'), n=-0.534, Ea=(536,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.62e+33,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + CH3 <=> CH4""", +) + +entry( + index = 468, + label = "H + HCO <=> CH2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.47e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + HCO <=> CH2O""", +) + +entry( + index = 469, + label = "H + CH2O <=> CH2OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is H + CH2O <=> CH2OH""", +) + +entry( + index = 470, + label = "H + CH2O <=> CH3O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is H + CH2O <=> CH3O""", +) + +entry( + index = 471, + label = "H + CH2OH <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.055e+12,'cm^3/(mol*s)'), n=0.5, Ea=(86,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.36e+31,'cm^6/(mol^2*s)'), n=-4.65, Ea=(5080,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(100,'K'), T1=(90000,'K'), T2=(10000,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is H + CH2OH <=> CH3OH""", +) + +entry( + index = 472, + label = "H + CH3O <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.43e+12,'cm^3/(mol*s)'), n=0.515, Ea=(50,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.66e+41,'cm^6/(mol^2*s)'), n=-7.44, Ea=(14080,'cal/mol'), T0=(1,'K')), alpha=0.7, T3=(100,'K'), T1=(90000,'K'), T2=(10000,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is H + CH3O <=> CH3OH""", +) + +entry( + index = 473, + label = "H + C2H <=> C2H2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + C2H <=> C2H2""", +) + +entry( + index = 474, + label = "H + C2H2 <=> C2H3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+40,'cm^6/(mol^2*s)'), n=-7.27, Ea=(7220,'cal/mol'), T0=(1,'K')), alpha=0.7507, T3=(98.5,'K'), T1=(1302,'K'), T2=(4167,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + C2H2 <=> C2H3""", +) + +entry( + index = 475, + label = "H + C2H3 <=> C2H4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + C2H3 <=> C2H4""", +) + +entry( + index = 476, + label = "H + C2H4 <=> C2H5", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(1820,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+41,'cm^6/(mol^2*s)'), n=-7.62, Ea=(6970,'cal/mol'), T0=(1,'K')), alpha=0.9753, T3=(210,'K'), T1=(984,'K'), T2=(4374,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + C2H4 <=> C2H5""", +) + +entry( + index = 477, + label = "H + C2H5 <=> C2H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + C2H5 <=> C2H6""", +) + +entry( + index = 478, + label = "H2 + CO <=> CH2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H2 + CO <=> CH2O""", +) + +entry( + index = 479, + label = "OH + OH <=> H2O2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(7.4e+13,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.3e+18,'cm^6/(mol^2*s)'), n=-0.9, Ea=(-1700,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is OH + OH <=> H2O2""", +) + +entry( + index = 480, + label = "OH + HO2 <=> O2 + H2O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(17330,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is OH + HO2 <=> O2 + H2O""", +) + +entry( + index = 481, + label = "OH + H2O2 <=> HO2 + H2O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+18,'cm^3/(mol*s)'), n=0, Ea=(29410,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is OH + H2O2 <=> HO2 + H2O""", +) + +entry( + index = 482, + label = "OH + CH3 <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.79e+18,'cm^3/(mol*s)'), n=-1.43, Ea=(1330,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+36,'cm^6/(mol^2*s)'), n=-5.92, Ea=(3140,'cal/mol'), T0=(1,'K')), alpha=0.412, T3=(195,'K'), T1=(5900,'K'), T2=(6394,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is OH + CH3 <=> CH3OH""", +) + +entry( + index = 483, + label = "HO2 + HO2 <=> O2 + H2O2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", +) + +entry( + index = 484, + label = "CH + CO <=> HCCO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CH + CO <=> HCCO""", +) + +entry( + index = 485, + label = "CH2 + CO <=> CH2CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CH2 + CO <=> CH2CO""", +) + +entry( + index = 486, + label = "CH2(S) + H2O <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.82e+17,'cm^3/(mol*s)'), n=-1.16, Ea=(1145,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.88e+38,'cm^6/(mol^2*s)'), n=-6.36, Ea=(5040,'cal/mol'), T0=(1,'K')), alpha=0.6027, T3=(208,'K'), T1=(3922,'K'), T2=(10180,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CH2(S) + H2O <=> CH3OH""", +) + +entry( + index = 487, + label = "CH3 + CH3 <=> C2H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.77e+16,'cm^3/(mol*s)'), n=-1.18, Ea=(654,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.4e+41,'cm^6/(mol^2*s)'), n=-7.03, Ea=(2762,'cal/mol'), T0=(1,'K')), alpha=0.619, T3=(73.2,'K'), T1=(1180,'K'), T2=(9999,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CH3 + CH3 <=> C2H6""", +) + +entry( + index = 488, + label = "HCO <=> H + CO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.87e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 0.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is HCO <=> H + CO""", +) + +entry( + index = 489, + label = "C2H4 <=> H2 + C2H2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+12,'s^-1'), n=0.44, Ea=(86770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+51,'cm^3/(mol*s)'), n=-9.3, Ea=(97800,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is C2H4 <=> H2 + C2H2""", +) + +entry( + index = 490, + label = "CH + H2 <=> CH3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.97e+12,'cm^3/(mol*s)'), n=0.43, Ea=(-370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.82e+25,'cm^6/(mol^2*s)'), n=-2.8, Ea=(590,'cal/mol'), T0=(1,'K')), alpha=0.578, T3=(122,'K'), T1=(2535,'K'), T2=(9365,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CH + H2 <=> CH3""", +) + +entry( + index = 491, + label = "H + CH2CO <=> CH2CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.865e+11,'cm^3/(mol*s)'), n=0.422, Ea=(-1755,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.012e+42,'cm^6/(mol^2*s)'), n=-7.63, Ea=(3854,'cal/mol'), T0=(1,'K')), alpha=0.465, T3=(201,'K'), T1=(1773,'K'), T2=(5333,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + CH2CO <=> CH2CHO""", +) + +entry( + index = 492, + label = "CH3 + C2H5 <=> C3H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.43e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.71e+74,'cm^6/(mol^2*s)'), n=-16.82, Ea=(13065,'cal/mol'), T0=(1,'K')), alpha=0.1527, T3=(291,'K'), T1=(2742,'K'), T2=(7748,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CH3 + C2H5 <=> C3H8""", +) + +entry( + index = 493, + label = "CH3 + C2H4 <=> C3H7", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.55e+06,'cm^3/(mol*s)'), n=1.6, Ea=(5700,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+63,'cm^6/(mol^2*s)'), n=-14.6, Ea=(18170,'cal/mol'), T0=(1,'K')), alpha=0.1894, T3=(277,'K'), T1=(8748,'K'), T2=(7891,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CH3 + C2H4 <=> C3H7""", +) + +entry( + index = 494, + label = "H + C3H7 <=> C3H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.613e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.42e+61,'cm^6/(mol^2*s)'), n=-13.545, Ea=(11357,'cal/mol'), T0=(1,'K')), alpha=0.315, T3=(369,'K'), T1=(3285,'K'), T2=(6667,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is H + C3H7 <=> C3H8""", +) + +entry( + index = 495, + label = "H + F <=> HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.7e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is H + F <=> HF""", +) + +entry( + index = 496, + label = "CH3F <=> CH2(S) + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 9.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CH3F <=> CH2(S) + HF""", +) + +entry( + index = 497, + label = "CHF + HF <=> CH2F2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CHF + HF <=> CH2F2""", +) + +entry( + index = 498, + label = "CHF3 <=> CF2 + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.0484e+32,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 9.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CHF3 <=> CF2 + HF""", +) + +entry( + index = 499, + label = "CF4 <=> CF3 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.31e+16,'s^-1'), n=0, Ea=(128940,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CF4 <=> CF3 + F""", +) + +entry( + index = 500, + label = "CF3 <=> CF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CF3 <=> CF2 + F""", +) + +entry( + index = 501, + label = "CH2F + O2 <=> CHFO + OH", + degeneracy = 1.0, + duplicate = True, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.33e+10,'cm^3/(mol*s)'), n=0.9, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.1e+25,'cm^6/(mol^2*s)'), n=-3, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(1000,'K'), T1=(70,'K'), T2=(1700,'K'), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 9.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CH2F + O2 <=> CHFO + OH""", +) + +entry( + index = 502, + label = "CF3O <=> CF2O + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = u"""The chemkin file reaction is CF3O <=> CF2O + F""", +) + +entry( + index = 503, + label = "CF2 <=> CF + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CF2 <=> CF + F""", +) + +entry( + index = 504, + label = "CHFO <=> CO + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = u"""The chemkin file reaction is CHFO <=> CO + HF""", +) + +entry( + index = 505, + label = "CF2O + H <=> CFO + HF", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+09,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CF2O + H <=> CFO + HF""", +) + +entry( + index = 506, + label = "CO + F <=> CFO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 18.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CO + F <=> CFO""", +) + +entry( + index = 507, + label = "CH3-CH2F <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.83e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+68,'cm^3/(mol*s)'), n=-14.94, Ea=(75710,'cal/mol'), T0=(1,'K')), alpha=0.652, T3=(10,'K'), T1=(1496,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CH3-CH2F <=> C2H4 + HF""", +) + +entry( + index = 508, + label = "CF3 + CF3 <=> CF3-CF3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), + shortDesc = u"""The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", +) + +entry( + index = 509, + label = "CHF2-CF3 + C3H7 <=> CF3-CF2 + C3H8", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CHF2-CF3 + C3H7 <=> CF3-CF2 + C3H8""", +) + +entry( + index = 510, + label = "CF3-CHF <=> CHFCF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CF3-CHF <=> CHFCF2 + F""", +) + +entry( + index = 511, + label = "CH2CHF <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.03e+14,'s^-1'), n=0, Ea=(73505,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.49e+16,'cm^3/(mol*s)'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CH2CHF <=> C2H2 + HF""", +) + +entry( + index = 512, + label = "CH2CF2 <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CH2CF2 <=> C2HF + HF""", +) + +entry( + index = 513, + label = "CHFCHF[Z] <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CHFCHF[Z] <=> C2HF + HF""", +) + +entry( + index = 514, + label = "CHFCF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CHFCF2 <=> C2F2 + HF""", +) + +entry( + index = 515, + label = "CF2CF2 <=> CF2 + CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(68070,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CF2CF2 <=> CF2 + CF2""", +) + +entry( + index = 516, + label = "CH2CHF + H <=> CH2F-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), + shortDesc = u"""The chemkin file reaction is CH2CHF + H <=> CH2F-CH2""", +) + +entry( + index = 517, + label = "CH2CHF + H <=> CH3-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), + shortDesc = u"""The chemkin file reaction is CH2CHF + H <=> CH3-CHF""", +) + +entry( + index = 518, + label = "CH2CF2 + H <=> CHF2-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), + shortDesc = u"""The chemkin file reaction is CH2CF2 + H <=> CHF2-CH2""", +) + +entry( + index = 519, + label = "CH2CF2 + H <=> CH3-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), + shortDesc = u"""The chemkin file reaction is CH2CF2 + H <=> CH3-CF2""", +) + +entry( + index = 520, + label = "CHFCHF[Z] + H <=> CH2F-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), + shortDesc = u"""The chemkin file reaction is CHFCHF[Z] + H <=> CH2F-CHF""", +) + +entry( + index = 521, + label = "CHFCF2 + H <=> CHF2-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), + shortDesc = u"""The chemkin file reaction is CHFCF2 + H <=> CHF2-CHF""", +) + +entry( + index = 522, + label = "CHFCF2 + H <=> CH2F-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), + shortDesc = u"""The chemkin file reaction is CHFCF2 + H <=> CH2F-CF2""", +) + +entry( + index = 523, + label = "CF2CF2 + H <=> CHF2-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), + shortDesc = u"""The chemkin file reaction is CF2CF2 + H <=> CHF2-CF2""", +) + +entry( + index = 524, + label = "CH2CF + O2 <=> CH2O + CFO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.12e+25,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CH2CF + O2 <=> CH2O + CFO""", +) + +entry( + index = 525, + label = "CHFCH[Z] + O2 <=> CHFO + HCO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.12e+25,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CHFCH[Z] + O2 <=> CHFO + HCO""", +) + +entry( + index = 526, + label = "CHFCF[Z] + O2 <=> CHFO + CFO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CHFCF[Z] + O2 <=> CHFO + CFO""", +) + +entry( + index = 527, + label = "CF2CH + O2 <=> CF2O + HCO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CF2CH + O2 <=> CF2O + HCO""", +) + +entry( + index = 528, + label = "CF2CF + O2 <=> CF2O + CFO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is CF2CF + O2 <=> CF2O + CFO""", +) + +entry( + index = 529, + label = "C2HF + H <=> CH2CF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), + shortDesc = u"""The chemkin file reaction is C2HF + H <=> CH2CF""", +) + +entry( + index = 530, + label = "C2HF + H <=> CHFCH[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), + shortDesc = u"""The chemkin file reaction is C2HF + H <=> CHFCH[Z]""", +) + +entry( + index = 531, + label = "C2F2 + H <=> CHFCF[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), + shortDesc = u"""The chemkin file reaction is C2F2 + H <=> CHFCF[Z]""", +) + +entry( + index = 532, + label = "C2HF + F <=> CF2CH", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), + shortDesc = u"""The chemkin file reaction is C2HF + F <=> CF2CH""", +) + +entry( + index = 533, + label = "C2HF + F <=> CHFCF[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), + shortDesc = u"""The chemkin file reaction is C2HF + F <=> CHFCF[Z]""", +) + +entry( + index = 534, + label = "CF3CO <=> CF3 + CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), + shortDesc = u"""The chemkin file reaction is CF3CO <=> CF3 + CO""", +) + +entry( + index = 535, + label = "CF3CHO <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CF3CHO <=> CF2CO + HF""", +) + +entry( + index = 536, + label = "CF3CHO <=> CF3 + HCO", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CF3CHO <=> CF3 + HCO""", +) + +entry( + index = 537, + label = "CF3COF <=> CF3 + CFO", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), + shortDesc = u"""The chemkin file reaction is CF3COF <=> CF3 + CFO""", +) + +entry( + index = 538, + label = "F + F <=> F2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = u"""The chemkin file reaction is F + F <=> F2""", +) + +entry( + index = 539, + label = "C3H8 + F <=> C3H7 + HF", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is C3H8 + F <=> C3H7 + HF""", +) + +entry( + index = 540, + label = "C3H8 + CF3 <=> C3H7 + CHF3", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is C3H8 + CF3 <=> C3H7 + CHF3""", +) + +entry( + index = 541, + label = "C3H8 + CF3-CF2 <=> C3H7 + CHF2-CF3", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K'))]), + shortDesc = u"""The chemkin file reaction is C3H8 + CF3-CF2 <=> C3H7 + CHF2-CF3""", +) + +entry( + index = 542, + label = "CH2CFO <=> CH2F + CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2e+16,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), + shortDesc = u"""The chemkin file reaction is CH2CFO <=> CH2F + CO""", +) + +# entry( +# index = 543, +# label = "CH2CFCF3 => CF3 + CH2CF", +# degeneracy = 1.0, +# reversible = False, +# kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5e+16,'s^-1'), n=0, Ea=(107000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.4e+18,'cm^3/(mol*s)'), n=0, Ea=(108700,'cal/mol'), T0=(1,'K')), efficiencies={'C=C(F)C(F)(F)F': 10.0, 'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), +# shortDesc = u"""The chemkin file reaction is CH2CFCF3 => CF3 + CH2CF""", +# ) + From c9d8f2ff93a4046c27fd1232172e438efb38a00a Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Apr 2021 17:40:26 -0400 Subject: [PATCH 42/45] added YF (HFO-1234yf) kinetic mech --- .../kinetics/libraries/YF/full/dictionary.txt | 1918 +++ input/kinetics/libraries/YF/full/reactions.py | 12347 ++++++++++++++++ .../kinetics/libraries/YF/seed/dictionary.txt | 1717 +++ input/kinetics/libraries/YF/seed/reactions.py | 6360 ++++++++ 4 files changed, 22342 insertions(+) create mode 100644 input/kinetics/libraries/YF/full/dictionary.txt create mode 100644 input/kinetics/libraries/YF/full/reactions.py create mode 100644 input/kinetics/libraries/YF/seed/dictionary.txt create mode 100644 input/kinetics/libraries/YF/seed/reactions.py diff --git a/input/kinetics/libraries/YF/full/dictionary.txt b/input/kinetics/libraries/YF/full/dictionary.txt new file mode 100644 index 0000000000..a44dc2ddb8 --- /dev/null +++ b/input/kinetics/libraries/YF/full/dictionary.txt @@ -0,0 +1,1918 @@ +H +multiplicity 2 +1 H u1 p0 c0 + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CO2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +HCO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CH2O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C +1 C u0 p2 c0 + +CH +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH2 +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HCCO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CH2CO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH2* +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +AR +1 Ar u0 p4 c0 + +CH3OH +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH2OH +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH3O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C3H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C2O +multiplicity 3 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u2 p0 c0 {2,D} + +H2CC +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +HCCOH +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +C4H2 +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +nC4H3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +iC4H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +pC3H4 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +aC3H4 +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CH3CCH2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CHCH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +aC3H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C4H4 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C4H6 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH2CHO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H3CHO +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +nC4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +iC4H5 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CH3CHO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH3CO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH2OCH2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2OCH +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +nC3H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C3H8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C4H81 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H612 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C5H5 +multiplicity 2 +1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C6H6 +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C6H5CH2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C6H5CH3 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +iC4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +cC3H4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +lC5H7 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u1 p0 c0 {2,S} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +iC4H8 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +iC3H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CH3CHOCH2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH2CHCO +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3CH2CHO +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CH3COCH3 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +H2C4O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C6H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {7,S} +6 C u0 p0 c0 {4,T} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +C6H3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {7,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 C u1 p0 c0 {1,D} {8,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {9,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} + +l-C6H4 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} + +o-C6H4 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {6,S} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {3,S} {5,T} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CH2CHCHCHO +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {4,S} {6,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u1 p0 c0 {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C5H6 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +CH3CHCHCO +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u1 p0 c0 {1,D} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C4H6O25 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C2H3CHOCH2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C4H6-2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +C4H6O23 +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +CH3CHCHCHO +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C4H4O +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {9,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +pC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +sC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C4H82 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +iC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H10 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +iC4H10 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +tC4H9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C6H4CH3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +OC6H4CH3 +multiplicity 2 +1 O u1 p2 c0 {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {8,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {8,B} {14,S} +8 C u0 p0 c0 {1,S} {5,B} {7,B} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} + +C6H5CHO +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {4,B} {6,B} {12,S} +8 C u0 p0 c0 {1,D} {2,S} {14,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} + +C6H5CH2OH +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {8,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {6,B} {8,B} {13,S} +8 C u0 p0 c0 {5,B} {7,B} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} + +C6H5OH +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {7,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {9,S} +6 C u0 p0 c0 {5,B} {7,B} {10,S} +7 C u0 p0 c0 {4,B} {6,B} {11,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +C6H5O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {8,S} +4 C u0 p0 c0 {3,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {2,B} {6,B} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} + +HOC6H4CH3 +1 O u0 p2 c0 {4,S} {16,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {3,B} {4,B} {15,S} +6 C u0 p0 c0 {3,B} {8,B} {12,S} +7 C u0 p0 c0 {4,B} {8,B} {14,S} +8 C u0 p0 c0 {6,B} {7,B} {13,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} + +C6H5CO +multiplicity 2 +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {4,B} {6,B} {12,S} +8 C u1 p0 c0 {1,D} {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} + +C6H4O2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {2,D} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {3,S} {7,D} {12,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} + +C5H4O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {2,S} {5,D} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +C5H5O(1,3) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u1 p0 c0 {2,S} {6,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {3,S} {5,D} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C5H5O(2,4) +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C5H4OH +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {3,S} {5,D} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {1,S} + +C5H5OH +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +c-C4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C2H5OH +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H4OH +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CH3CHOH +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CH3CH2O +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +HOC2H4O2 +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +CF3-CHF +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CHF:CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +F +multiplicity 2 +1 F u1 p3 c0 + +CH2F +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +HF +1 F u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CHF +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +CHF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} + +CH2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p1 c0 {1,S} + +CF:O +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u1 p0 c0 {1,S} {2,D} + +CHF:O +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CHF2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +CF2:O +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} + +CF2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p1 c0 {1,S} {2,S} + +CF2CO +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,D} {4,D} + +CH3F +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CF4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CHFCO +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} + +CF3O +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u1 p2 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CH2:CF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2HF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +CH2:CHF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH3-CH2F +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH3-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CH3-CF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CH2:CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH2F-CH2F +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CH2F-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +CHF:CHF[Z] +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CH2F-CF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CHF2-CHF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +CHF2-CF3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {6,S} + +CF2:CF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} + +CH2F-CH2 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH2F-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CHF2-CH2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u1 p0 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CH3-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CHF2-CHF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CH2F-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CF3-CH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} + +CHF2-CF2 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +CF3-CF2 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} + +CF3-CF3 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} + +C2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} + +CHF:CH[Z] +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +CF2:CH +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +CHF:CF[Z] +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + +CF2:CF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u1 p0 c0 {3,S} {4,D} + +CFCO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} + +CF3CO +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,D} {5,S} + +CF3CHO +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,D} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CF3COF +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {5,D} {6,S} + +F2 +1 F u0 p3 c0 {2,S} +2 F u0 p3 c0 {1,S} + +CF3CHCH2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} + +CF3COCH3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,D} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CF3CCH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u1 p0 c0 {4,S} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CF3CCH +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {7,S} +7 H u0 p0 c0 {6,S} + +CH2CFCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +E-CHCFCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 C u1 p0 c0 {6,D} {8,S} +8 H u0 p0 c0 {7,S} + +CHOCFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u1 p2 c0 {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {6,S} {8,D} +8 C u0 p0 c0 {5,S} {7,D} {9,S} +9 H u0 p0 c0 {8,S} + +CH3CFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CH3COFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 F u0 p3 c0 {8,S} +5 O u1 p2 c0 {6,S} +6 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} + +CH3COF +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2CHFCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 C u1 p0 c0 {5,S} {9,S} {10,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} + +CH2OCFCF3 +multiplicity 3 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 O u1 p2 c0 {6,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u1 p0 c0 {4,S} {6,S} {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} + +CF3CFCO +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {6,S} {8,D} +8 C u0 p0 c0 {5,D} {7,D} + +CF3CF +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p1 c0 {4,S} {5,S} + +CH2COFCF3 +multiplicity 3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 O u1 p2 c0 {6,S} +6 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +8 C u1 p0 c0 {6,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} + +CH2COF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH2OHCFCF3 +multiplicity 2 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 O u0 p2 c0 {6,S} {11,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u1 p0 c0 {4,S} {6,S} {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} + +CH2OCHFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 F u0 p3 c0 {8,S} +5 O u1 p2 c0 {7,S} +6 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +7 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +8 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} + +CHOHCHFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {8,S} {11,S} +6 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +7 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +8 C u1 p0 c0 {5,S} {6,S} {10,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {5,S} + +CHFCHOH +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CH2COHFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {6,S} {11,S} +6 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +8 C u1 p0 c0 {6,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/libraries/YF/full/reactions.py b/input/kinetics/libraries/YF/full/reactions.py new file mode 100644 index 0000000000..2709d02a1d --- /dev/null +++ b/input/kinetics/libraries/YF/full/reactions.py @@ -0,0 +1,12347 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "HFO-1234yf" +shortDesc = "HFO-1234yf mech" +longDesc = """ +Craig D. Needham, Phillip R. Westmoreland, +Combustion and flammability chemistry for the refrigerant HFO-1234yf (2,3,3,3-tetrafluroropropene), +Combustion and Flame, +Volume 184, +2017, +Pages 176-185, +ISSN 0010-2180, +https://doi.org/10.1016/j.combustflame.2017.06.004. +(http://www.sciencedirect.com/science/article/pii/S0010218017302195) +Abstract: A comprehensive chemical mechanism has been developed to describe combustion of the refrigerant HFO-1234yf (2,3,3,3-tetrafluroropropene, YF), revealing the dominant pathways for its stoichiometric combustion with O2. This novel mechanism is a quantum-chemistry-based extension to a previous mechanism developed at NIST for small fluorinated hydrocarbons. The new reactions were proposed by analyzing the YF molecule for potential unimolecular and bimolecular destruction routes, including chemical-activation channels. Kinetic parameters and thermochemistry were calculated using computational quantum chemistry or were developed by analogy to similar reactions or species. The new mechanism was compared favorably to experimental adiabatic-flame-speed data for stoichiometric YF/(35% O2/65% N2) flames at different initial temperatures. Analyses of these predictions revealed the key YF-destruction step at this H-starved condition to be F addition, producing CH2CF2+CF3 via chemically activated (?CH2CF2CF3)*. +Keywords: Hydrofluorocarbon; Flammability; Mechanism; Flame + +Notes: +Changed a few '1.00+123' type expressions into '1.OE+123' +so they are valid scientific notation. +""" + +autoGenerated=False +entry( + index = 0, + label = "H + O2 <=> O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.203e+16,'cm^3/(mol*s)'), n=-0.671, Ea=(17041,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + O2 <=> O + OH""", +) + +entry( + index = 1, + label = "O + H2 <=> H + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(45890,'cm^3/(mol*s)'), n=2.7, Ea=(6260,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is O + H2 <=> H + OH""", +) + +entry( + index = 2, + label = "OH + H2 <=> H + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.734e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OH + H2 <=> H + H2O""", +) + +entry( + index = 3, + label = "OH + OH <=> O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(39730,'cm^3/(mol*s)'), n=2.4, Ea=(-2110,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OH + OH <=> O + H2O""", +) + +entry( + index = 4, + label = "H + H <=> H2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.78e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 0.0, '[Ar]': 0.63, '[H][H]': 0.0}), + shortDesc = """The chemkin file reaction is H + H <=> H2""", +) + +entry( + index = 5, + label = "H + H + H2 <=> H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + H + H2 <=> H2 + H2""", +) + +entry( + index = 6, + label = "H + H + H2O <=> H2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.624e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + H + H2O <=> H2 + H2O""", +) + +entry( + index = 7, + label = "H + H + CO2 <=> H2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", +) + +entry( + index = 8, + label = "H + OH <=> H2O", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.1e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 6.3, 'O=C=O': 3.6, '[Ar]': 0.38, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + OH <=> H2O""", +) + +entry( + index = 9, + label = "O + H <=> OH", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.428e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is O + H <=> OH""", +) + +entry( + index = 10, + label = "O + O <=> O2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 15.4, 'O=C=O': 3.6, '[Ar]': 0.83, '[C-]#[O+]': 1.75, '[H][H]': 2.4}), + shortDesc = """The chemkin file reaction is O + O <=> O2""", +) + +entry( + index = 11, + label = "H + O2 <=> HO2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.139e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.594e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={'O': 11.89, 'O=C=O': 2.18, '[Ar]': 0.4, '[C-]#[O+]': 1.09, '[O][O]': 0.85}), + shortDesc = """The chemkin file reaction is H + O2 <=> HO2""", +) + +entry( + index = 12, + label = "H2 + O2 <=> HO2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(591600,'cm^3/(mol*s)'), n=2.433, Ea=(53502,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2 + O2 <=> HO2 + H""", +) + +entry( + index = 13, + label = "OH + OH <=> H2O2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.11e+14,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.01e+17,'cm^6/(mol^2*s)'), n=-0.584, Ea=(-2293,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={'O': 6.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is OH + OH <=> H2O2""", +) + +entry( + index = 14, + label = "HO2 + H <=> O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + H <=> O + H2O""", +) + +entry( + index = 15, + label = "HO2 + H <=> OH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.743e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + H <=> OH + OH""", +) + +entry( + index = 16, + label = "HO2 + O <=> OH + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + O <=> OH + O2""", +) + +entry( + index = 17, + label = "HO2 + HO2 <=> O2 + H2O2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.658e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", +) + +entry( + index = 18, + label = "OH + HO2 <=> H2O + O2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.41e+18,'cm^3/(mol*s)'), n=-1.76, Ea=(60,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+85,'cm^3/(mol*s)'), n=-22.3, Ea=(26900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.074e+71,'cm^3/(mol*s)'), n=-16.72, Ea=(32900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=2, Ea=(40000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+136,'cm^3/(mol*s)'), n=-40, Ea=(34800,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is OH + HO2 <=> H2O + O2""", +) + +entry( + index = 19, + label = "H2O2 + H <=> HO2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.05e+06,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2O2 + H <=> HO2 + H2""", +) + +entry( + index = 20, + label = "H2O2 + H <=> OH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2O2 + H <=> OH + H2O""", +) + +entry( + index = 21, + label = "H2O2 + O <=> OH + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2O2 + O <=> OH + HO2""", +) + +entry( + index = 22, + label = "H2O2 + OH <=> HO2 + H2O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.67e+41,'cm^3/(mol*s)'), n=-7, Ea=(37600,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is H2O2 + OH <=> HO2 + H2O""", +) + +entry( + index = 23, + label = "CO + O <=> CO2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.173e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CO + O <=> CO2""", +) + +entry( + index = 24, + label = "CO + OH <=> CO2 + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(58720,'cm^3/(mol*s)'), n=2.053, Ea=(-355.67,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(331.83,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CO + OH <=> CO2 + H""", +) + +entry( + index = 25, + label = "CO + O2 <=> CO2 + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CO + O2 <=> CO2 + O""", +) + +entry( + index = 26, + label = "CO + HO2 <=> CO2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17942.6,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CO + HO2 <=> CO2 + OH""", +) + +entry( + index = 27, + label = "HCO + H <=> CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.592e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + H <=> CO + H2""", +) + +entry( + index = 28, + label = "HCO + O <=> CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + O <=> CO + OH""", +) + +entry( + index = 29, + label = "HCO + O <=> CO2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + O <=> CO2 + H""", +) + +entry( + index = 30, + label = "HCO + OH <=> CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + OH <=> CO + H2O""", +) + +entry( + index = 31, + label = "HCO <=> CO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.74e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 3.6, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is HCO <=> CO + H""", +) + +entry( + index = 32, + label = "HCO + H2O <=> CO + H + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.122e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + H2O <=> CO + H + H2O""", +) + +entry( + index = 33, + label = "HCO + O2 <=> CO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.408e+10,'cm^3/(mol*s)'), n=0.807, Ea=(-727,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + O2 <=> CO + HO2""", +) + +entry( + index = 34, + label = "CO + H2 <=> CH2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CO + H2 <=> CH2O""", +) + +entry( + index = 35, + label = "C + OH <=> CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C + OH <=> CO + H""", +) + +entry( + index = 36, + label = "C + O2 <=> CO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C + O2 <=> CO + O""", +) + +entry( + index = 37, + label = "CH + H <=> C + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + H <=> C + H2""", +) + +entry( + index = 38, + label = "CH + O <=> CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + O <=> CO + H""", +) + +entry( + index = 39, + label = "CH + OH <=> HCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + OH <=> HCO + H""", +) + +entry( + index = 40, + label = "CH + H2 <=> CH2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.107e+08,'cm^3/(mol*s)'), n=1.79, Ea=(1670,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + H2 <=> CH2 + H""", +) + +entry( + index = 41, + label = "CH + H2O <=> CH2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + H2O <=> CH2O + H""", +) + +entry( + index = 42, + label = "CH + O2 <=> HCO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + O2 <=> HCO + O""", +) + +entry( + index = 43, + label = "CH + CO <=> HCCO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH + CO <=> HCCO""", +) + +entry( + index = 44, + label = "CH + CO2 <=> HCO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.4e+12,'cm^3/(mol*s)'), n=0, Ea=(690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + CO2 <=> HCO + CO""", +) + +entry( + index = 45, + label = "HCO + H <=> CH2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is HCO + H <=> CH2O""", +) + +entry( + index = 46, + label = "CH2 + H <=> CH3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1230,'cal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(1995,'K'), T2=(5590,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2 + H <=> CH3""", +) + +entry( + index = 47, + label = "CH2 + O <=> HCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + O <=> HCO + H""", +) + +entry( + index = 48, + label = "CH2 + OH <=> CH2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + OH <=> CH2O + H""", +) + +entry( + index = 49, + label = "CH2 + OH <=> CH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + OH <=> CH + H2O""", +) + +entry( + index = 50, + label = "CH2 + H2 <=> H + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + H2 <=> H + CH3""", +) + +entry( + index = 51, + label = "CH2 + O2 <=> HCO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + O2 <=> HCO + OH""", +) + +entry( + index = 52, + label = "CH2 + O2 <=> CO2 + H + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + O2 <=> CO2 + H + H""", +) + +entry( + index = 53, + label = "CH2 + HO2 <=> CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + HO2 <=> CH2O + OH""", +) + +entry( + index = 54, + label = "CH2 + C <=> C2H + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + C <=> C2H + H""", +) + +entry( + index = 55, + label = "CH2 + CO <=> CH2CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2 + CO <=> CH2CO""", +) + +entry( + index = 56, + label = "CH2 + CH <=> C2H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + CH <=> C2H2 + H""", +) + +entry( + index = 57, + label = "CH2 + CH2 <=> C2H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + CH2 <=> C2H2 + H2""", +) + +entry( + index = 58, + label = "CH2* + N2 <=> CH2 + N2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + N2 <=> CH2 + N2""", +) + +entry( + index = 59, + label = "CH2* + AR <=> CH2 + AR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + AR <=> CH2 + AR""", +) + +entry( + index = 60, + label = "CH2* + H <=> CH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + H <=> CH + H2""", +) + +entry( + index = 61, + label = "CH2* + O <=> CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + O <=> CO + H2""", +) + +entry( + index = 62, + label = "CH2* + O <=> HCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + O <=> HCO + H""", +) + +entry( + index = 63, + label = "CH2* + OH <=> CH2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + OH <=> CH2O + H""", +) + +entry( + index = 64, + label = "CH2* + H2 <=> CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + H2 <=> CH3 + H""", +) + +entry( + index = 65, + label = "CH2* + O2 <=> H + OH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + O2 <=> H + OH + CO""", +) + +entry( + index = 66, + label = "CH2* + O2 <=> CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + O2 <=> CO + H2O""", +) + +entry( + index = 67, + label = "CH2* + H2O <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.1507, T3=(134,'K'), T1=(2383,'K'), T2=(7265,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2* + H2O <=> CH3OH""", +) + +entry( + index = 68, + label = "CH2* + H2O <=> CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + H2O <=> CH2 + H2O""", +) + +entry( + index = 69, + label = "CH2* + CO <=> CH2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CO <=> CH2 + CO""", +) + +entry( + index = 70, + label = "CH2* + CO2 <=> CH2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CO2 <=> CH2 + CO2""", +) + +entry( + index = 71, + label = "CH2* + CO2 <=> CH2O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CO2 <=> CH2O + CO""", +) + +entry( + index = 72, + label = "CH2O + H <=> CH2OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2O + H <=> CH2OH""", +) + +entry( + index = 73, + label = "CH2O + H <=> CH3O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2O + H <=> CH3O""", +) + +entry( + index = 74, + label = "CH2O + H <=> HCO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=1.05, Ea=(3275,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + H <=> HCO + H2""", +) + +entry( + index = 75, + label = "CH2O + O <=> HCO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + O <=> HCO + OH""", +) + +entry( + index = 76, + label = "CH2O + OH <=> HCO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.86e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + OH <=> HCO + H2O""", +) + +entry( + index = 77, + label = "CH2O + O2 <=> HCO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + O2 <=> HCO + HO2""", +) + +entry( + index = 78, + label = "CH2O + HO2 <=> HCO + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(41100,'cm^3/(mol*s)'), n=2.5, Ea=(10205,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + HO2 <=> HCO + H2O2""", +) + +entry( + index = 79, + label = "CH2O + CH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CH <=> CH2CO + H""", +) + +entry( + index = 80, + label = "CH3 + H <=> CH4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.175e+15,'cm^3/(mol*s)'), n=-0.63, Ea=(383,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.193e+32,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + H <=> CH4""", +) + +entry( + index = 81, + label = "CH3 + O <=> CH2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.43e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + O <=> CH2O + H""", +) + +entry( + index = 82, + label = "CH3 + OH <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.2105, T3=(83.5,'K'), T1=(5398,'K'), T2=(8370,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + OH <=> CH3OH""", +) + +entry( + index = 83, + label = "CH3 + OH <=> CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5420,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + OH <=> CH2 + H2O""", +) + +entry( + index = 84, + label = "CH3 + OH <=> CH2* + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + OH <=> CH2* + H2O""", +) + +entry( + index = 85, + label = "CH3 + O2 <=> O + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.083e+13,'cm^3/(mol*s)'), n=0, Ea=(28800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + O2 <=> O + CH3O""", +) + +entry( + index = 86, + label = "CH3 + O2 <=> OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + O2 <=> OH + CH2O""", +) + +entry( + index = 87, + label = "CH3 + HO2 <=> CH4 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH4 + O2""", +) + +entry( + index = 88, + label = "CH3 + HO2 <=> CH3O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.411e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH3O + OH""", +) + +entry( + index = 89, + label = "CH3 + H2O2 <=> CH4 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(24500,'cm^3/(mol*s)'), n=2.47, Ea=(5180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + H2O2 <=> CH4 + HO2""", +) + +entry( + index = 90, + label = "CH3 + C <=> C2H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + C <=> C2H2 + H""", +) + +entry( + index = 91, + label = "CH3 + CH <=> C2H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH <=> C2H3 + H""", +) + +entry( + index = 92, + label = "CH3 + HCO <=> CH4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.48e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + HCO <=> CH4 + CO""", +) + +entry( + index = 93, + label = "CH3 + CH2O <=> CH4 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2O <=> CH4 + HCO""", +) + +entry( + index = 94, + label = "CH3 + CH2 <=> C2H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2 <=> C2H4 + H""", +) + +entry( + index = 95, + label = "CH3 + CH2* <=> C2H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2* <=> C2H4 + H""", +) + +entry( + index = 96, + label = "CH3 + CH3 <=> C2H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.24e+16,'cm^3/(mol*s)'), n=-0.97, Ea=(620,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.54e+50,'cm^6/(mol^2*s)'), n=-9.67, Ea=(6220,'cal/mol'), T0=(1,'K')), alpha=0.5325, T3=(151,'K'), T1=(1038,'K'), T2=(4970,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + CH3 <=> C2H6""", +) + +entry( + index = 97, + label = "CH3 + CH3 <=> H + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.408e+13,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH3 <=> H + C2H5""", +) + +entry( + index = 98, + label = "CH3 + HCCO <=> C2H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + HCCO <=> C2H4 + CO""", +) + +entry( + index = 99, + label = "CH3 + C2H <=> C3H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + C2H <=> C3H3 + H""", +) + +entry( + index = 100, + label = "CH3O + H <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.6e+28,'cm^6/(mol^2*s)'), n=-4, Ea=(3025,'cal/mol'), T0=(1,'K')), alpha=0.8902, T3=(144,'K'), T1=(2838,'K'), T2=(45569,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH3OH""", +) + +entry( + index = 101, + label = "CH3O + H <=> CH2OH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH2OH + H""", +) + +entry( + index = 102, + label = "CH3O + H <=> CH2O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH2O + H2""", +) + +entry( + index = 103, + label = "CH3O + H <=> CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH3 + OH""", +) + +entry( + index = 104, + label = "CH3O + H <=> CH2* + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH2* + H2O""", +) + +entry( + index = 105, + label = "CH3O + O <=> CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + O <=> CH2O + OH""", +) + +entry( + index = 106, + label = "CH3O + OH <=> CH2O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + OH <=> CH2O + H2O""", +) + +entry( + index = 107, + label = "CH3O + O2 <=> CH2O + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3530,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + O2 <=> CH2O + HO2""", +) + +entry( + index = 108, + label = "CH2OH + H <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+31,'cm^6/(mol^2*s)'), n=-4.8, Ea=(3300,'cal/mol'), T0=(1,'K')), alpha=0.7679, T3=(338,'K'), T1=(1812,'K'), T2=(5081,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2OH + H <=> CH3OH""", +) + +entry( + index = 109, + label = "CH2OH + H <=> CH2O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OH + H <=> CH2O + H2""", +) + +entry( + index = 110, + label = "CH2OH + H <=> CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OH + H <=> CH3 + OH""", +) + +entry( + index = 111, + label = "CH2OH + H <=> CH2* + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OH + H <=> CH2* + H2O""", +) + +entry( + index = 112, + label = "CH2OH + O <=> CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OH + O <=> CH2O + OH""", +) + +entry( + index = 113, + label = "CH2OH + OH <=> CH2O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OH + OH <=> CH2O + H2O""", +) + +entry( + index = 114, + label = "CH2OH + O2 <=> CH2O + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OH + O2 <=> CH2O + HO2""", +) + +entry( + index = 115, + label = "CH4 + H <=> CH3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10840,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + H <=> CH3 + H2""", +) + +entry( + index = 116, + label = "CH4 + O <=> CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + O <=> CH3 + OH""", +) + +entry( + index = 117, + label = "CH4 + OH <=> CH3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3120,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + OH <=> CH3 + H2O""", +) + +entry( + index = 118, + label = "CH4 + CH <=> C2H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + CH <=> C2H4 + H""", +) + +entry( + index = 119, + label = "CH4 + CH2 <=> CH3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + CH2 <=> CH3 + CH3""", +) + +entry( + index = 120, + label = "CH4 + CH2* <=> CH3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + CH2* <=> CH3 + CH3""", +) + +entry( + index = 121, + label = "CH4 + C2H <=> C2H2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + C2H <=> C2H2 + CH3""", +) + +entry( + index = 122, + label = "CH3OH + H <=> CH2OH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + H <=> CH2OH + H2""", +) + +entry( + index = 123, + label = "CH3OH + H <=> CH3O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.2e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + H <=> CH3O + H2""", +) + +entry( + index = 124, + label = "CH3OH + O <=> CH2OH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + O <=> CH2OH + OH""", +) + +entry( + index = 125, + label = "CH3OH + O <=> CH3O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.5, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + O <=> CH3O + OH""", +) + +entry( + index = 126, + label = "CH3OH + OH <=> CH2OH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.44e+06,'cm^3/(mol*s)'), n=2, Ea=(-840,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + OH <=> CH2OH + H2O""", +) + +entry( + index = 127, + label = "CH3OH + OH <=> CH3O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.3e+06,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + OH <=> CH3O + H2O""", +) + +entry( + index = 128, + label = "CH3OH + CH3 <=> CH2OH + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CH3 <=> CH2OH + CH4""", +) + +entry( + index = 129, + label = "CH3OH + CH3 <=> CH3O + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CH3 <=> CH3O + CH4""", +) + +entry( + index = 130, + label = "C2H + H <=> C2H2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H + H <=> C2H2""", +) + +entry( + index = 131, + label = "C2H + O <=> CH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H + O <=> CH + CO""", +) + +entry( + index = 132, + label = "C2H + OH <=> H + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H + OH <=> H + HCCO""", +) + +entry( + index = 133, + label = "C2H + O2 <=> HCO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H + O2 <=> HCO + CO""", +) + +entry( + index = 134, + label = "C2H + H2 <=> H + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(490000,'cm^3/(mol*s)'), n=2.5, Ea=(560,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H + H2 <=> H + C2H2""", +) + +entry( + index = 135, + label = "C2O + H <=> CH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2O + H <=> CH + CO""", +) + +entry( + index = 136, + label = "C2O + O <=> CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2O + O <=> CO + CO""", +) + +entry( + index = 137, + label = "C2O + OH <=> CO + CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2O + OH <=> CO + CO + H""", +) + +entry( + index = 138, + label = "C2O + O2 <=> CO + CO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2O + O2 <=> CO + CO + O""", +) + +entry( + index = 139, + label = "HCCO + H <=> CH2* + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + H <=> CH2* + CO""", +) + +entry( + index = 140, + label = "HCCO + O <=> H + CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + O <=> H + CO + CO""", +) + +entry( + index = 141, + label = "HCCO + O2 <=> OH + CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + O2 <=> OH + CO + CO""", +) + +entry( + index = 142, + label = "HCCO + CH <=> C2H2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + CH <=> C2H2 + CO""", +) + +entry( + index = 143, + label = "HCCO + CH2 <=> C2H3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + CH2 <=> C2H3 + CO""", +) + +entry( + index = 144, + label = "HCCO + HCCO <=> C2H2 + CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + HCCO <=> C2H2 + CO + CO""", +) + +entry( + index = 145, + label = "HCCO + OH <=> C2O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + OH <=> C2O + H2O""", +) + +entry( + index = 146, + label = "C2H2 <=> H2CC", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.091e+15,'s^-1'), n=-0.52, Ea=(50750,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.341e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H2 <=> H2CC""", +) + +entry( + index = 147, + label = "C2H3 <=> C2H2 + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.573e+08,'s^-1'), n=1.62, Ea=(37048.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.71e+27,'cm^3/(mol*s)'), n=-3.4, Ea=(35798.7,'cal/mol'), T0=(1,'K')), alpha=1.9816, T3=(5383.7,'K'), T1=(4.29,'K'), T2=(-0.08,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H3 <=> C2H2 + H""", +) + +entry( + index = 148, + label = "C2H2 + O <=> C2H + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.41, Ea=(28950,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + O <=> C2H + OH""", +) + +entry( + index = 149, + label = "C2H2 + O <=> CH2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.08e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + O <=> CH2 + CO""", +) + +entry( + index = 150, + label = "C2H2 + O <=> HCCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.632e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + O <=> HCCO + H""", +) + +entry( + index = 151, + label = "C2H2 + OH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH2CO + H""", +) + +entry( + index = 152, + label = "C2H2 + OH <=> HCCOH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + OH <=> HCCOH + H""", +) + +entry( + index = 153, + label = "C2H2 + OH <=> C2H + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.37e+07,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + OH <=> C2H + H2O""", +) + +entry( + index = 154, + label = "C2H2 + OH <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH3 + CO""", +) + +entry( + index = 155, + label = "C2H2 + HCO <=> C2H3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + HCO <=> C2H3 + CO""", +) + +entry( + index = 156, + label = "C2H2 + CH2 <=> C3H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH2 <=> C3H3 + H""", +) + +entry( + index = 157, + label = "C2H2 + CH2* <=> C3H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH2* <=> C3H3 + H""", +) + +entry( + index = 158, + label = "C2H2 + C2H <=> C4H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + C2H <=> C4H2 + H""", +) + +entry( + index = 159, + label = "C2H2 + C2H <=> nC4H3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H2 + C2H <=> nC4H3""", +) + +entry( + index = 160, + label = "C2H2 + C2H <=> iC4H3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H2 + C2H <=> iC4H3""", +) + +entry( + index = 161, + label = "C2H2 + HCCO <=> C3H3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + HCCO <=> C3H3 + CO""", +) + +entry( + index = 162, + label = "C2H2 + CH3 <=> pC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+09,'cm^3/(mol*s)'), n=1.1, Ea=(13644,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> pC3H4 + H""", +) + +entry( + index = 163, + label = "C2H2 + CH3 <=> aC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.14e+09,'cm^3/(mol*s)'), n=0.86, Ea=(22153,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> aC3H4 + H""", +) + +entry( + index = 164, + label = "C2H2 + CH3 <=> CH3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> CH3CCH2""", +) + +entry( + index = 165, + label = "C2H2 + CH3 <=> CH3CHCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+35,'cm^3/(mol*s)'), n=-7.76, Ea=(13300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> CH3CHCH""", +) + +entry( + index = 166, + label = "C2H2 + CH3 <=> aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35730,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> aC3H5""", +) + +entry( + index = 167, + label = "H2CC + H <=> C2H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2CC + H <=> C2H2 + H""", +) + +entry( + index = 168, + label = "H2CC + OH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2CC + OH <=> CH2CO + H""", +) + +entry( + index = 169, + label = "H2CC + O2 <=> HCO + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.947e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2CC + O2 <=> HCO + HCO""", +) + +entry( + index = 170, + label = "H2CC + C2H2 <=> C4H4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.055, Ea=(-2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+60,'cm^6/(mol^2*s)'), n=-12.599, Ea=(7417,'cal/mol'), T0=(1,'K')), alpha=0.98, T3=(56,'K'), T1=(580,'K'), T2=(4164,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H2CC + C2H2 <=> C4H4""", +) + +entry( + index = 171, + label = "H2CC + C2H4 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2CC + C2H4 <=> C4H6""", +) + +entry( + index = 172, + label = "CH2CO + H <=> CH2CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=-0.06, Ea=(8500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+41,'cm^6/(mol^2*s)'), n=-7.64, Ea=(11900,'cal/mol'), T0=(1,'K')), alpha=0.337, T3=(1707,'K'), T1=(3200,'K'), T2=(4131,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2CO + H <=> CH2CHO""", +) + +entry( + index = 173, + label = "CH2CO + H <=> HCCO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + H <=> HCCO + H2""", +) + +entry( + index = 174, + label = "CH2CO + H <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.43, Ea=(2690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + H <=> CH3 + CO""", +) + +entry( + index = 175, + label = "CH2CO + O <=> HCCO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + O <=> HCCO + OH""", +) + +entry( + index = 176, + label = "CH2CO + O <=> CH2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + O <=> CH2 + CO2""", +) + +entry( + index = 177, + label = "CH2CO + OH <=> HCCO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + OH <=> HCCO + H2O""", +) + +entry( + index = 178, + label = "HCCOH + H <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCOH + H <=> CH2CO + H""", +) + +entry( + index = 179, + label = "C2H3 + H <=> C2H4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H3 + H <=> C2H4""", +) + +entry( + index = 180, + label = "C2H3 + H <=> C2H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.928e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + H <=> C2H2 + H2""", +) + +entry( + index = 181, + label = "C2H3 + H <=> H2CC + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + H <=> H2CC + H2""", +) + +entry( + index = 182, + label = "C2H3 + O <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O <=> CH2CO + H""", +) + +entry( + index = 183, + label = "C2H3 + O <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O <=> CH3 + CO""", +) + +entry( + index = 184, + label = "C2H3 + OH <=> C2H2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + OH <=> C2H2 + H2O""", +) + +entry( + index = 185, + label = "C2H3 + O2 <=> C2H2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.34e+06,'cm^3/(mol*s)'), n=1.61, Ea=(-383.4,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O2 <=> C2H2 + HO2""", +) + +entry( + index = 186, + label = "C2H3 + O2 <=> CH2CHO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.803e+10,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O2 <=> CH2CHO + O""", +) + +entry( + index = 187, + label = "C2H3 + O2 <=> HCO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.031e+17,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O2 <=> HCO + CH2O""", +) + +entry( + index = 188, + label = "C2H3 + HO2 <=> CH2CHO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + HO2 <=> CH2CHO + OH""", +) + +entry( + index = 189, + label = "C2H3 + H2O2 <=> C2H4 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + H2O2 <=> C2H4 + HO2""", +) + +entry( + index = 190, + label = "C2H3 + HCO <=> C2H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + HCO <=> C2H4 + CO""", +) + +entry( + index = 191, + label = "C2H3 + HCO <=> C2H3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + HCO <=> C2H3CHO""", +) + +entry( + index = 192, + label = "C2H3 + CH3 <=> C2H2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.92e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> C2H2 + CH4""", +) + +entry( + index = 193, + label = "C2H3 + CH3 <=> C3H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(10139.8,'K'), efficiencies={'C': 2.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> C3H6""", +) + +entry( + index = 194, + label = "C2H3 + CH3 <=> aC3H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(18618,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> aC3H5 + H""", +) + +entry( + index = 195, + label = "C2H3 + C2H2 <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> C4H4 + H""", +) + +entry( + index = 196, + label = "C2H3 + C2H2 <=> nC4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.3e+38,'cm^3/(mol*s)'), n=-8.76, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> nC4H5""", +) + +entry( + index = 197, + label = "C2H3 + C2H2 <=> iC4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+46,'cm^3/(mol*s)'), n=-10.98, Ea=(18600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> iC4H5""", +) + +entry( + index = 198, + label = "C2H3 + C2H3 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+42,'cm^3/(mol*s)'), n=-8.84, Ea=(12483,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> C4H6""", +) + +entry( + index = 199, + label = "C2H3 + C2H3 <=> iC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+22,'cm^3/(mol*s)'), n=-2.44, Ea=(13654,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> iC4H5 + H""", +) + +entry( + index = 200, + label = "C2H3 + C2H3 <=> nC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15361,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> nC4H5 + H""", +) + +entry( + index = 201, + label = "C2H3 + C2H3 <=> C2H2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> C2H2 + C2H4""", +) + +entry( + index = 202, + label = "CH2CHO <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.8e+41,'s^-1'), n=-9.147, Ea=(46900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO <=> CH3 + CO""", +) + +entry( + index = 203, + label = "CH2CHO + H <=> CH3CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.2e+39,'cm^6/(mol^2*s)'), n=-7.297, Ea=(4700,'cal/mol'), T0=(1,'K')), alpha=0.55, T3=(8900,'K'), T1=(4350,'K'), T2=(7244,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3CHO""", +) + +entry( + index = 204, + label = "CH2CHO + H <=> CH3CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3CO + H""", +) + +entry( + index = 205, + label = "CH2CHO + H <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3 + HCO""", +) + +entry( + index = 206, + label = "CH2CHO + H <=> CH2CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH2CO + H2""", +) + +entry( + index = 207, + label = "CH2CHO + O <=> CH2CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + O <=> CH2CO + OH""", +) + +entry( + index = 208, + label = "CH2CHO + OH <=> CH2CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + OH <=> CH2CO + H2O""", +) + +entry( + index = 209, + label = "CH2CHO + O2 <=> CH2CO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> CH2CO + HO2""", +) + +entry( + index = 210, + label = "CH2CHO + O2 <=> CH2O + CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> CH2O + CO + OH""", +) + +entry( + index = 211, + label = "CH3 + CO <=> CH3CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.85e+07,'cm^3/(mol*s)'), n=1.65, Ea=(6150,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.8e+30,'cm^6/(mol^2*s)'), n=-5.395, Ea=(8600,'cal/mol'), T0=(1,'K')), alpha=0.258, T3=(598,'K'), T1=(21002,'K'), T2=(1773,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + CO <=> CH3CO""", +) + +entry( + index = 212, + label = "CH3CO + H <=> CH3CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5500,'cal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5132,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3CO + H <=> CH3CHO""", +) + +entry( + index = 213, + label = "CH3CO + H <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + H <=> CH3 + HCO""", +) + +entry( + index = 214, + label = "CH3CO + O <=> CH2CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + O <=> CH2CO + OH""", +) + +entry( + index = 215, + label = "CH3CO + O <=> CH3 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + O <=> CH3 + CO2""", +) + +entry( + index = 216, + label = "CH3CO + OH <=> CH2CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + OH <=> CH2CO + H2O""", +) + +entry( + index = 217, + label = "CH3CO + OH <=> CH3 + CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + OH <=> CH3 + CO + OH""", +) + +entry( + index = 218, + label = "CH3CO + HO2 <=> CH3 + CO2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + HO2 <=> CH3 + CO2 + OH""", +) + +entry( + index = 219, + label = "CH3CO + H2O2 <=> CH3CHO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + H2O2 <=> CH3CHO + HO2""", +) + +entry( + index = 220, + label = "CH3 + HCO <=> CH3CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+48,'cm^6/(mol^2*s)'), n=-9.588, Ea=(5100,'cal/mol'), T0=(1,'K')), alpha=0.6173, T3=(13.08,'K'), T1=(2078,'K'), T2=(5093,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + HCO <=> CH3CHO""", +) + +entry( + index = 221, + label = "CH3CHO + H <=> CH3CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + H <=> CH3CO + H2""", +) + +entry( + index = 222, + label = "CH3CHO + H <=> CH4 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + H <=> CH4 + HCO""", +) + +entry( + index = 223, + label = "CH3CHO + O <=> CH3CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + O <=> CH3CO + OH""", +) + +entry( + index = 224, + label = "CH3CHO + OH <=> CH3CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + OH <=> CH3CO + H2O""", +) + +entry( + index = 225, + label = "CH3CHO + CH3 <=> CH3CO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + CH3 <=> CH3CO + CH4""", +) + +entry( + index = 226, + label = "CH3CHO + HCO <=> CO + HCO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + HCO <=> CO + HCO + CH4""", +) + +entry( + index = 227, + label = "CH3CHO + O2 <=> CH3CO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(39100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + O2 <=> CH3CO + HO2""", +) + +entry( + index = 228, + label = "CH2OCH2 <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH3 + HCO""", +) + +entry( + index = 229, + label = "CH2OCH2 <=> CH3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH3CHO""", +) + +entry( + index = 230, + label = "CH2OCH2 <=> CH4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH4 + CO""", +) + +entry( + index = 231, + label = "CH2OCH2 + H <=> CH2OCH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> CH2OCH + H2""", +) + +entry( + index = 232, + label = "CH2OCH2 + H <=> C2H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> C2H3 + H2O""", +) + +entry( + index = 233, + label = "CH2OCH2 + H <=> C2H4 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.51e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> C2H4 + OH""", +) + +entry( + index = 234, + label = "CH2OCH2 + O <=> CH2OCH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.91e+12,'cm^3/(mol*s)'), n=0, Ea=(5250,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 + O <=> CH2OCH + OH""", +) + +entry( + index = 235, + label = "CH2OCH2 + OH <=> CH2OCH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.78e+13,'cm^3/(mol*s)'), n=0, Ea=(3610,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 + OH <=> CH2OCH + H2O""", +) + +entry( + index = 236, + label = "CH2OCH2 + CH3 <=> CH2OCH + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.07e+12,'cm^3/(mol*s)'), n=0, Ea=(11830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 + CH3 <=> CH2OCH + CH4""", +) + +entry( + index = 237, + label = "CH2OCH <=> CH3 + CO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.16e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2OCH <=> CH3 + CO""", +) + +entry( + index = 238, + label = "CH2OCH <=> CH2CHO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2OCH <=> CH2CHO""", +) + +entry( + index = 239, + label = "CH2OCH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2OCH <=> CH2CO + H""", +) + +entry( + index = 240, + label = "C2H4 <=> H2 + H2CC", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.2e+13,'s^-1'), n=0.44, Ea=(88770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.8e+51,'cm^3/(mol*s)'), n=-9.31, Ea=(99860,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H4 <=> H2 + H2CC""", +) + +entry( + index = 241, + label = "C2H4 + H <=> C2H5", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.367e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.027e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(9147,'K'), T2=(-152.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H4 + H <=> C2H5""", +) + +entry( + index = 242, + label = "C2H4 + H <=> C2H3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.07e+07,'cm^3/(mol*s)'), n=1.9, Ea=(12950,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + H <=> C2H3 + H2""", +) + +entry( + index = 243, + label = "C2H4 + O <=> C2H3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.158e+07,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + O <=> C2H3 + OH""", +) + +entry( + index = 244, + label = "C2H4 + O <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + O <=> CH3 + HCO""", +) + +entry( + index = 245, + label = "C2H4 + O <=> CH2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(384000,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + O <=> CH2 + CH2O""", +) + +entry( + index = 246, + label = "C2H4 + OH <=> C2H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.335e+07,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + OH <=> C2H3 + H2O""", +) + +entry( + index = 247, + label = "C2H4 + HCO <=> C2H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + HCO <=> C2H5 + CO""", +) + +entry( + index = 248, + label = "C2H4 + CH <=> aC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH <=> aC3H4 + H""", +) + +entry( + index = 249, + label = "C2H4 + CH <=> pC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH <=> pC3H4 + H""", +) + +entry( + index = 250, + label = "C2H4 + CH2 <=> aC3H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH2 <=> aC3H5 + H""", +) + +entry( + index = 251, + label = "C2H4 + CH2* <=> H2CC + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH2* <=> H2CC + CH4""", +) + +entry( + index = 252, + label = "C2H4 + CH2* <=> aC3H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH2* <=> aC3H5 + H""", +) + +entry( + index = 253, + label = "C2H4 + CH3 <=> C2H3 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(227000,'cm^3/(mol*s)'), n=2, Ea=(9200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH3 <=> C2H3 + CH4""", +) + +entry( + index = 254, + label = "C2H4 + CH3 <=> nC3H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH3 <=> nC3H7""", +) + +entry( + index = 255, + label = "C2H4 + C2H <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + C2H <=> C4H4 + H""", +) + +entry( + index = 256, + label = "C2H4 + O2 <=> C2H3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.22e+13,'cm^3/(mol*s)'), n=0, Ea=(60800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + O2 <=> C2H3 + HO2""", +) + +entry( + index = 257, + label = "C2H4 + C2H3 <=> C4H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.93e+38,'cm^3/(mol*s)'), n=-8.47, Ea=(14220,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + C2H3 <=> C4H7""", +) + +entry( + index = 258, + label = "C2H4 + HO2 <=> CH2OCH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + HO2 <=> CH2OCH2 + OH""", +) + +entry( + index = 259, + label = "C2H5 + H <=> C2H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5 + H <=> C2H6""", +) + +entry( + index = 260, + label = "C2H5 + H <=> C2H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + H <=> C2H4 + H2""", +) + +entry( + index = 261, + label = "C2H5 + O <=> CH3 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.604e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3 + CH2O""", +) + +entry( + index = 262, + label = "C2H5 + O <=> CH3CHO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3CHO + H""", +) + +entry( + index = 263, + label = "C2H5 + O2 <=> C2H4 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + O2 <=> C2H4 + HO2""", +) + +entry( + index = 264, + label = "C2H5 + HO2 <=> C2H6 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> C2H6 + O2""", +) + +entry( + index = 265, + label = "C2H5 + HO2 <=> C2H4 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> C2H4 + H2O2""", +) + +entry( + index = 266, + label = "C2H5 + HO2 <=> CH3 + CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> CH3 + CH2O + OH""", +) + +entry( + index = 267, + label = "C2H5 + H2O2 <=> C2H6 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.7e+09,'cm^3/(mol*s)'), n=0, Ea=(974,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + H2O2 <=> C2H6 + HO2""", +) + +entry( + index = 268, + label = "C2H5 + CH3 <=> C3H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.9e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.8e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5 + CH3 <=> C3H8""", +) + +entry( + index = 269, + label = "C2H5 + C2H3 <=> C4H81", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.55e+56,'cm^6/(mol^2*s)'), n=-11.79, Ea=(8984.5,'cal/mol'), T0=(1,'K')), alpha=0.198, T3=(2277.9,'K'), T1=(60000,'K'), T2=(5723.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> C4H81""", +) + +entry( + index = 270, + label = "C2H5 + C2H3 <=> aC3H5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.9e+32,'cm^3/(mol*s)'), n=-5.22, Ea=(19747,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> aC3H5 + CH3""", +) + +entry( + index = 271, + label = "C2H6 + H <=> C2H5 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H6 + H <=> C2H5 + H2""", +) + +entry( + index = 272, + label = "C2H6 + O <=> C2H5 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.98e+07,'cm^3/(mol*s)'), n=1.92, Ea=(5690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H6 + O <=> C2H5 + OH""", +) + +entry( + index = 273, + label = "C2H6 + OH <=> C2H5 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.54e+06,'cm^3/(mol*s)'), n=2.12, Ea=(870,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H6 + OH <=> C2H5 + H2O""", +) + +entry( + index = 274, + label = "C2H6 + CH2* <=> C2H5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H6 + CH2* <=> C2H5 + CH3""", +) + +entry( + index = 275, + label = "C2H6 + CH3 <=> C2H5 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H6 + CH3 <=> C2H5 + CH4""", +) + +entry( + index = 276, + label = "C3H3 + H <=> pC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + H <=> pC3H4""", +) + +entry( + index = 277, + label = "C3H3 + H <=> aC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + H <=> aC3H4""", +) + +entry( + index = 278, + label = "C3H3 + O <=> CH2O + C2H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + O <=> CH2O + C2H""", +) + +entry( + index = 279, + label = "C3H3 + O2 <=> CH2CO + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(2868,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + O2 <=> CH2CO + HCO""", +) + +entry( + index = 280, + label = "C3H3 + HO2 <=> OH + CO + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> OH + CO + C2H3""", +) + +entry( + index = 281, + label = "C3H3 + HO2 <=> aC3H4 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> aC3H4 + O2""", +) + +entry( + index = 282, + label = "C3H3 + HO2 <=> pC3H4 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> pC3H4 + O2""", +) + +entry( + index = 283, + label = "C3H3 + HCO <=> aC3H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + HCO <=> aC3H4 + CO""", +) + +entry( + index = 284, + label = "C3H3 + HCO <=> pC3H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + HCO <=> pC3H4 + CO""", +) + +entry( + index = 285, + label = "C3H3 + HCCO <=> C4H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + HCCO <=> C4H4 + CO""", +) + +entry( + index = 286, + label = "C3H3 + CH <=> iC4H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + CH <=> iC4H3 + H""", +) + +entry( + index = 287, + label = "C3H3 + CH2 <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + CH2 <=> C4H4 + H""", +) + +entry( + index = 288, + label = "C3H3 + CH3 <=> C4H612", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.6e+57,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9770,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(9769.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H3 + CH3 <=> C4H612""", +) + +entry( + index = 289, + label = "C3H3 + C2H2 <=> C5H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.87e+55,'cm^3/(mol*s)'), n=-12.5, Ea=(42025,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C2H2 <=> C5H5""", +) + +entry( + index = 290, + label = "C3H3 + C3H3 => C6H5 + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C6H5 + H""", +) + +entry( + index = 291, + label = "C3H3 + C3H3 => C6H6", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C6H6""", +) + +entry( + index = 292, + label = "C3H3 + C4H4 <=> C6H5CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C4H4 <=> C6H5CH2""", +) + +entry( + index = 293, + label = "C3H3 + C4H6 <=> C6H5CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C4H6 <=> C6H5CH3 + H""", +) + +entry( + index = 294, + label = "aC3H4 + H <=> C3H3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + H <=> C3H3 + H2""", +) + +entry( + index = 295, + label = "aC3H4 + H <=> CH3CHCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+29,'cm^3/(mol*s)'), n=-6.09, Ea=(16300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + H <=> CH3CHCH""", +) + +entry( + index = 296, + label = "aC3H4 + H <=> CH3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.46e+42,'cm^3/(mol*s)'), n=-9.43, Ea=(11190,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + H <=> CH3CCH2""", +) + +entry( + index = 297, + label = "aC3H4 + H <=> aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.52e+59,'cm^3/(mol*s)'), n=-13.54, Ea=(26949,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + H <=> aC3H5""", +) + +entry( + index = 298, + label = "aC3H4 + O <=> C2H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + O <=> C2H4 + CO""", +) + +entry( + index = 299, + label = "aC3H4 + OH <=> C3H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + OH <=> C3H3 + H2O""", +) + +entry( + index = 300, + label = "aC3H4 + CH3 <=> C3H3 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + CH3 <=> C3H3 + CH4""", +) + +entry( + index = 301, + label = "aC3H4 + CH3 <=> iC4H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + CH3 <=> iC4H7""", +) + +entry( + index = 302, + label = "aC3H4 + C2H <=> C2H2 + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + C2H <=> C2H2 + C3H3""", +) + +entry( + index = 303, + label = "pC3H4 <=> cC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+44,'s^-1'), n=-9.92, Ea=(69250,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 <=> cC3H4""", +) + +entry( + index = 304, + label = "pC3H4 <=> aC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.15e+60,'s^-1'), n=-13.93, Ea=(91117,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 <=> aC3H4""", +) + +entry( + index = 305, + label = "pC3H4 + H <=> aC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.27e+17,'cm^3/(mol*s)'), n=-0.91, Ea=(10079,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + H <=> aC3H4 + H""", +) + +entry( + index = 306, + label = "pC3H4 + H <=> CH3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.66e+47,'cm^3/(mol*s)'), n=-10.58, Ea=(13690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + H <=> CH3CCH2""", +) + +entry( + index = 307, + label = "pC3H4 + H <=> CH3CHCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+28,'cm^3/(mol*s)'), n=-5.74, Ea=(4300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + H <=> CH3CHCH""", +) + +entry( + index = 308, + label = "pC3H4 + H <=> aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31644,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + H <=> aC3H5""", +) + +entry( + index = 309, + label = "pC3H4 + H <=> C3H3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + H <=> C3H3 + H2""", +) + +entry( + index = 310, + label = "pC3H4 + C3H3 <=> aC3H4 + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + C3H3 <=> aC3H4 + C3H3""", +) + +entry( + index = 311, + label = "pC3H4 + O <=> HCCO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + O <=> HCCO + CH3""", +) + +entry( + index = 312, + label = "pC3H4 + O <=> C2H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + O <=> C2H4 + CO""", +) + +entry( + index = 313, + label = "pC3H4 + OH <=> C3H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + OH <=> C3H3 + H2O""", +) + +entry( + index = 314, + label = "pC3H4 + C2H <=> C2H2 + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + C2H <=> C2H2 + C3H3""", +) + +entry( + index = 315, + label = "pC3H4 + CH3 <=> C3H3 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + CH3 <=> C3H3 + CH4""", +) + +entry( + index = 316, + label = "cC3H4 <=> aC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.89e+41,'s^-1'), n=-9.17, Ea=(49594,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is cC3H4 <=> aC3H4""", +) + +entry( + index = 317, + label = "aC3H5 + H <=> C3H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is aC3H5 + H <=> C3H6""", +) + +entry( + index = 318, + label = "aC3H5 + H <=> aC3H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + H <=> aC3H4 + H2""", +) + +entry( + index = 319, + label = "aC3H5 + O <=> C2H3CHO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + O <=> C2H3CHO + H""", +) + +entry( + index = 320, + label = "aC3H5 + OH <=> C2H3CHO + H + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30126,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + OH <=> C2H3CHO + H + H""", +) + +entry( + index = 321, + label = "aC3H5 + OH <=> aC3H4 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + OH <=> aC3H4 + H2O""", +) + +entry( + index = 322, + label = "aC3H5 + O2 <=> aC3H4 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(22428,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> aC3H4 + HO2""", +) + +entry( + index = 323, + label = "aC3H5 + O2 <=> CH3CO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20128,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> CH3CO + CH2O""", +) + +entry( + index = 324, + label = "aC3H5 + O2 <=> C2H3CHO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22859,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> C2H3CHO + OH""", +) + +entry( + index = 325, + label = "aC3H5 + HO2 <=> C3H6 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.66e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + HO2 <=> C3H6 + O2""", +) + +entry( + index = 326, + label = "aC3H5 + HO2 <=> OH + C2H3 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + HO2 <=> OH + C2H3 + CH2O""", +) + +entry( + index = 327, + label = "aC3H5 + HCO <=> C3H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + HCO <=> C3H6 + CO""", +) + +entry( + index = 328, + label = "aC3H5 + CH3 <=> C4H81", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-262.3,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6250,'cal/mol'), T0=(1,'K')), alpha=0.104, T3=(1606,'K'), T1=(60000,'K'), T2=(6118.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is aC3H5 + CH3 <=> C4H81""", +) + +entry( + index = 329, + label = "aC3H5 + CH3 <=> aC3H4 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-131,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + CH3 <=> aC3H4 + CH4""", +) + +entry( + index = 330, + label = "aC3H5 <=> CH3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.06e+56,'s^-1'), n=-14.08, Ea=(75868,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 <=> CH3CCH2""", +) + +entry( + index = 331, + label = "aC3H5 <=> CH3CHCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+51,'s^-1'), n=-13.02, Ea=(73300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 <=> CH3CHCH""", +) + +entry( + index = 332, + label = "aC3H5 + C2H2 <=> lC5H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.38e+30,'cm^3/(mol*s)'), n=-6.242, Ea=(12824,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + C2H2 <=> lC5H7""", +) + +entry( + index = 333, + label = "CH3CCH2 <=> CH3CHCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+48,'s^-1'), n=-12.71, Ea=(53900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 <=> CH3CHCH""", +) + +entry( + index = 334, + label = "CH3CCH2 + H <=> pC3H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + H <=> pC3H4 + H2""", +) + +entry( + index = 335, + label = "CH3CCH2 + O <=> CH3 + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + O <=> CH3 + CH2CO""", +) + +entry( + index = 336, + label = "CH3CCH2 + OH <=> CH3 + CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + OH <=> CH3 + CH2CO + H""", +) + +entry( + index = 337, + label = "CH3CCH2 + O2 <=> CH3CO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + O2 <=> CH3CO + CH2O""", +) + +entry( + index = 338, + label = "CH3CCH2 + HO2 <=> CH3 + CH2CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + HO2 <=> CH3 + CH2CO + OH""", +) + +entry( + index = 339, + label = "CH3CCH2 + HCO <=> C3H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + HCO <=> C3H6 + CO""", +) + +entry( + index = 340, + label = "CH3CCH2 + CH3 <=> pC3H4 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + CH3 <=> pC3H4 + CH4""", +) + +entry( + index = 341, + label = "CH3CCH2 + CH3 <=> iC4H8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + CH3 <=> iC4H8""", +) + +entry( + index = 342, + label = "CH3CHCH + H <=> pC3H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + H <=> pC3H4 + H2""", +) + +entry( + index = 343, + label = "CH3CHCH + O <=> C2H4 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + O <=> C2H4 + HCO""", +) + +entry( + index = 344, + label = "CH3CHCH + OH <=> C2H4 + HCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + OH <=> C2H4 + HCO + H""", +) + +entry( + index = 345, + label = "CH3CHCH + O2 <=> CH3CHO + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + O2 <=> CH3CHO + HCO""", +) + +entry( + index = 346, + label = "CH3CHCH + HO2 <=> C2H4 + HCO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + HO2 <=> C2H4 + HCO + OH""", +) + +entry( + index = 347, + label = "CH3CHCH + HCO <=> C3H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + HCO <=> C3H6 + CO""", +) + +entry( + index = 348, + label = "CH3CHCH + CH3 <=> pC3H4 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + CH3 <=> pC3H4 + CH4""", +) + +entry( + index = 349, + label = "C3H6 + H <=> nC3H7", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H6 + H <=> nC3H7""", +) + +entry( + index = 350, + label = "C3H6 + H <=> iC3H7", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H6 + H <=> iC3H7""", +) + +entry( + index = 351, + label = "C3H6 + H <=> C2H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + H <=> C2H4 + CH3""", +) + +entry( + index = 352, + label = "C3H6 + H <=> aC3H5 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + H <=> aC3H5 + H2""", +) + +entry( + index = 353, + label = "C3H6 + H <=> CH3CCH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(400000,'cm^3/(mol*s)'), n=2.5, Ea=(9790,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + H <=> CH3CCH2 + H2""", +) + +entry( + index = 354, + label = "C3H6 + H <=> CH3CHCH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(804000,'cm^3/(mol*s)'), n=2.5, Ea=(12283,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + H <=> CH3CHCH + H2""", +) + +entry( + index = 355, + label = "C3H6 + O <=> CH2CO + CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> CH2CO + CH3 + H""", +) + +entry( + index = 356, + label = "C3H6 + O <=> C2H3CHO + H + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H3CHO + H + H""", +) + +entry( + index = 357, + label = "C3H6 + O <=> C2H5 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H5 + HCO""", +) + +entry( + index = 358, + label = "C3H6 + O <=> aC3H5 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> aC3H5 + OH""", +) + +entry( + index = 359, + label = "C3H6 + O <=> CH3CCH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0.7, Ea=(7630,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> CH3CCH2 + OH""", +) + +entry( + index = 360, + label = "C3H6 + O <=> CH3CHCH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8960,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> CH3CHCH + OH""", +) + +entry( + index = 361, + label = "C3H6 + OH <=> aC3H5 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + OH <=> aC3H5 + H2O""", +) + +entry( + index = 362, + label = "C3H6 + OH <=> CH3CCH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+06,'cm^3/(mol*s)'), n=2, Ea=(1450,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + OH <=> CH3CCH2 + H2O""", +) + +entry( + index = 363, + label = "C3H6 + OH <=> CH3CHCH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.14e+06,'cm^3/(mol*s)'), n=2, Ea=(2778,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + OH <=> CH3CHCH + H2O""", +) + +entry( + index = 364, + label = "C3H6 + HO2 <=> aC3H5 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + HO2 <=> aC3H5 + H2O2""", +) + +entry( + index = 365, + label = "C3H6 + CH3 <=> aC3H5 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> aC3H5 + CH4""", +) + +entry( + index = 366, + label = "C3H6 + CH3 <=> CH3CCH2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.84,'cm^3/(mol*s)'), n=3.5, Ea=(11660,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> CH3CCH2 + CH4""", +) + +entry( + index = 367, + label = "C3H6 + CH3 <=> CH3CHCH + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.5, Ea=(12848,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> CH3CHCH + CH4""", +) + +entry( + index = 368, + label = "C3H6 + C2H3 <=> C4H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.23e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + C2H3 <=> C4H6 + CH3""", +) + +entry( + index = 369, + label = "C3H6 + HO2 <=> CH3CHOCH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0, Ea=(14200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + HO2 <=> CH3CHOCH2 + OH""", +) + +entry( + index = 370, + label = "C2H3CHO + H <=> C2H4 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.08e+11,'cm^3/(mol*s)'), n=0.454, Ea=(5820,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + H <=> C2H4 + HCO""", +) + +entry( + index = 371, + label = "C2H3CHO + O <=> C2H3 + OH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + O <=> C2H3 + OH + CO""", +) + +entry( + index = 372, + label = "C2H3CHO + O <=> CH2O + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(220,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + O <=> CH2O + CH2CO""", +) + +entry( + index = 373, + label = "C2H3CHO + OH <=> C2H3 + H2O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + OH <=> C2H3 + H2O + CO""", +) + +entry( + index = 374, + label = "C2H3CHO + CH3 <=> CH2CHCO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + CH3 <=> CH2CHCO + CH4""", +) + +entry( + index = 375, + label = "C2H3CHO + C2H3 <=> C4H6 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+21,'cm^3/(mol*s)'), n=-2.44, Ea=(14720,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + C2H3 <=> C4H6 + HCO""", +) + +entry( + index = 376, + label = "CH2CHCO <=> C2H3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(27000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHCO <=> C2H3 + CO""", +) + +entry( + index = 377, + label = "CH2CHCO + H <=> C2H3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHCO + H <=> C2H3CHO""", +) + +entry( + index = 378, + label = "CH3CHOCH2 <=> CH3CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.84e+14,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3CH2CHO""", +) + +entry( + index = 379, + label = "CH3CHOCH2 <=> C2H5 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> C2H5 + HCO""", +) + +entry( + index = 380, + label = "CH3CHOCH2 <=> CH3 + CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3 + CH2CHO""", +) + +entry( + index = 381, + label = "CH3CHOCH2 <=> CH3COCH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.01e+14,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3COCH3""", +) + +entry( + index = 382, + label = "CH3CHOCH2 <=> CH3 + CH3CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.54e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3 + CH3CO""", +) + +entry( + index = 383, + label = "iC3H7 + H <=> C3H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC3H7 + H <=> C3H8""", +) + +entry( + index = 384, + label = "iC3H7 + H <=> CH3 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + H <=> CH3 + C2H5""", +) + +entry( + index = 385, + label = "iC3H7 + H <=> C3H6 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + H <=> C3H6 + H2""", +) + +entry( + index = 386, + label = "iC3H7 + O <=> CH3CHO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + O <=> CH3CHO + CH3""", +) + +entry( + index = 387, + label = "iC3H7 + OH <=> C3H6 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + OH <=> C3H6 + H2O""", +) + +entry( + index = 388, + label = "iC3H7 + O2 <=> C3H6 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + O2 <=> C3H6 + HO2""", +) + +entry( + index = 389, + label = "iC3H7 + HO2 <=> CH3CHO + CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + HO2 <=> CH3CHO + CH3 + OH""", +) + +entry( + index = 390, + label = "iC3H7 + HCO <=> C3H8 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + HCO <=> C3H8 + CO""", +) + +entry( + index = 391, + label = "iC3H7 + CH3 <=> CH4 + C3H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + CH3 <=> CH4 + C3H6""", +) + +entry( + index = 392, + label = "nC3H7 + H <=> C3H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is nC3H7 + H <=> C3H8""", +) + +entry( + index = 393, + label = "nC3H7 + H <=> C2H5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + H <=> C2H5 + CH3""", +) + +entry( + index = 394, + label = "nC3H7 + H <=> C3H6 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + H <=> C3H6 + H2""", +) + +entry( + index = 395, + label = "nC3H7 + O <=> C2H5 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + O <=> C2H5 + CH2O""", +) + +entry( + index = 396, + label = "nC3H7 + OH <=> C3H6 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + OH <=> C3H6 + H2O""", +) + +entry( + index = 397, + label = "nC3H7 + O2 <=> C3H6 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + O2 <=> C3H6 + HO2""", +) + +entry( + index = 398, + label = "nC3H7 + HO2 <=> C2H5 + OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + HO2 <=> C2H5 + OH + CH2O""", +) + +entry( + index = 399, + label = "nC3H7 + HCO <=> C3H8 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + HCO <=> C3H8 + CO""", +) + +entry( + index = 400, + label = "nC3H7 + CH3 <=> CH4 + C3H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + CH3 <=> CH4 + C3H6""", +) + +entry( + index = 401, + label = "C3H8 + H <=> H2 + nC3H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + H <=> H2 + nC3H7""", +) + +entry( + index = 402, + label = "C3H8 + H <=> H2 + iC3H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + H <=> H2 + iC3H7""", +) + +entry( + index = 403, + label = "C3H8 + O <=> nC3H7 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + O <=> nC3H7 + OH""", +) + +entry( + index = 404, + label = "C3H8 + O <=> iC3H7 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.71, Ea=(2106,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + O <=> iC3H7 + OH""", +) + +entry( + index = 405, + label = "C3H8 + OH <=> nC3H7 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1400,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + OH <=> nC3H7 + H2O""", +) + +entry( + index = 406, + label = "C3H8 + OH <=> iC3H7 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2.39, Ea=(393,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + OH <=> iC3H7 + H2O""", +) + +entry( + index = 407, + label = "C3H8 + O2 <=> nC3H7 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + O2 <=> nC3H7 + HO2""", +) + +entry( + index = 408, + label = "C3H8 + O2 <=> iC3H7 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + O2 <=> iC3H7 + HO2""", +) + +entry( + index = 409, + label = "C3H8 + HO2 <=> nC3H7 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + HO2 <=> nC3H7 + H2O2""", +) + +entry( + index = 410, + label = "C3H8 + HO2 <=> iC3H7 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9640,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + HO2 <=> iC3H7 + H2O2""", +) + +entry( + index = 411, + label = "C3H8 + CH3 <=> CH4 + nC3H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + CH3 <=> CH4 + nC3H7""", +) + +entry( + index = 412, + label = "C3H8 + CH3 <=> CH4 + iC3H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.51,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + CH3 <=> CH4 + iC3H7""", +) + +entry( + index = 413, + label = "C4H2 + H <=> nC4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+42,'cm^3/(mol*s)'), n=-8.72, Ea=(15300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + H <=> nC4H3""", +) + +entry( + index = 414, + label = "C4H2 + H <=> iC4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + H <=> iC4H3""", +) + +entry( + index = 415, + label = "C4H2 + OH <=> H2C4O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-410,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + OH <=> H2C4O + H""", +) + +entry( + index = 416, + label = "C4H2 + C2H <=> C6H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + C2H <=> C6H2 + H""", +) + +entry( + index = 417, + label = "C4H2 + C2H <=> C6H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+37,'cm^3/(mol*s)'), n=-7.68, Ea=(7100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + C2H <=> C6H3""", +) + +entry( + index = 418, + label = "H2C4O + H <=> C2H2 + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2C4O + H <=> C2H2 + HCCO""", +) + +entry( + index = 419, + label = "H2C4O + OH <=> CH2CO + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2C4O + OH <=> CH2CO + HCCO""", +) + +entry( + index = 420, + label = "nC4H3 <=> iC4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.1e+43,'s^-1'), n=-9.49, Ea=(53000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 <=> iC4H3""", +) + +entry( + index = 421, + label = "nC4H3 + H <=> iC4H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(10800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + H <=> iC4H3 + H""", +) + +entry( + index = 422, + label = "nC4H3 + H <=> C2H2 + H2CC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-3.34, Ea=(10014,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + H <=> C2H2 + H2CC""", +) + +entry( + index = 423, + label = "nC4H3 + H <=> C4H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+47,'cm^3/(mol*s)'), n=-10.26, Ea=(13070,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + H <=> C4H4""", +) + +entry( + index = 424, + label = "nC4H3 + H <=> C4H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + H <=> C4H2 + H2""", +) + +entry( + index = 425, + label = "nC4H3 + OH <=> C4H2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + OH <=> C4H2 + H2O""", +) + +entry( + index = 426, + label = "nC4H3 + C2H2 <=> l-C6H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=-0.56, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> l-C6H4 + H""", +) + +entry( + index = 427, + label = "nC4H3 + C2H2 <=> C6H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+70,'cm^3/(mol*s)'), n=-17.77, Ea=(31300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> C6H5""", +) + +entry( + index = 428, + label = "nC4H3 + C2H2 <=> o-C6H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.9e+46,'cm^3/(mol*s)'), n=-10.01, Ea=(30100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> o-C6H4 + H""", +) + +entry( + index = 429, + label = "iC4H3 + H <=> C2H2 + H2CC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H3 + H <=> C2H2 + H2CC""", +) + +entry( + index = 430, + label = "iC4H3 + H <=> C4H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H3 + H <=> C4H4""", +) + +entry( + index = 431, + label = "iC4H3 + H <=> C4H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H3 + H <=> C4H2 + H2""", +) + +entry( + index = 432, + label = "iC4H3 + OH <=> C4H2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H3 + OH <=> C4H2 + H2O""", +) + +entry( + index = 433, + label = "iC4H3 + O2 <=> HCCO + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H3 + O2 <=> HCCO + CH2CO""", +) + +entry( + index = 434, + label = "C4H4 + H <=> nC4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(16500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + H <=> nC4H5""", +) + +entry( + index = 435, + label = "C4H4 + H <=> iC4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.9e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(17700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + H <=> iC4H5""", +) + +entry( + index = 436, + label = "C4H4 + H <=> nC4H3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + H <=> nC4H3 + H2""", +) + +entry( + index = 437, + label = "C4H4 + H <=> iC4H3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(333000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + H <=> iC4H3 + H2""", +) + +entry( + index = 438, + label = "C4H4 + OH <=> nC4H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+07,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + OH <=> nC4H3 + H2O""", +) + +entry( + index = 439, + label = "C4H4 + OH <=> iC4H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.55e+07,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + OH <=> iC4H3 + H2O""", +) + +entry( + index = 440, + label = "C4H4 + O <=> C3H3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + O <=> C3H3 + HCO""", +) + +entry( + index = 441, + label = "C4H4 + C2H <=> l-C6H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + C2H <=> l-C6H4 + H""", +) + +entry( + index = 442, + label = "nC4H5 <=> iC4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 <=> iC4H5""", +) + +entry( + index = 443, + label = "nC4H5 + H <=> iC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + H <=> iC4H5 + H""", +) + +entry( + index = 444, + label = "nC4H5 + H <=> C4H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + H <=> C4H4 + H2""", +) + +entry( + index = 445, + label = "nC4H5 + OH <=> C4H4 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + OH <=> C4H4 + H2O""", +) + +entry( + index = 446, + label = "nC4H5 + HCO <=> C4H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + HCO <=> C4H6 + CO""", +) + +entry( + index = 447, + label = "nC4H5 + HO2 <=> C2H3 + CH2CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + HO2 <=> C2H3 + CH2CO + OH""", +) + +entry( + index = 448, + label = "nC4H5 + H2O2 <=> C4H6 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + H2O2 <=> C4H6 + HO2""", +) + +entry( + index = 449, + label = "nC4H5 + HO2 <=> C4H6 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + HO2 <=> C4H6 + O2""", +) + +entry( + index = 450, + label = "nC4H5 + O2 <=> CH2CHCHCHO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + O2 <=> CH2CHCHCHO + O""", +) + +entry( + index = 451, + label = "nC4H5 + O2 <=> HCO + C2H3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + O2 <=> HCO + C2H3CHO""", +) + +entry( + index = 452, + label = "nC4H5 + C2H2 <=> C6H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+16,'cm^3/(mol*s)'), n=-1.33, Ea=(5400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + C2H2 <=> C6H6 + H""", +) + +entry( + index = 453, + label = "nC4H5 + C2H3 <=> C6H6 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.84e-13,'cm^3/(mol*s)'), n=7.07, Ea=(-3611,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + C2H3 <=> C6H6 + H2""", +) + +entry( + index = 454, + label = "iC4H5 + H <=> C4H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + H <=> C4H4 + H2""", +) + +entry( + index = 455, + label = "iC4H5 + H <=> C3H3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + H <=> C3H3 + CH3""", +) + +entry( + index = 456, + label = "iC4H5 + OH <=> C4H4 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + OH <=> C4H4 + H2O""", +) + +entry( + index = 457, + label = "iC4H5 + HCO <=> C4H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + HCO <=> C4H6 + CO""", +) + +entry( + index = 458, + label = "iC4H5 + HO2 <=> C4H6 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + HO2 <=> C4H6 + O2""", +) + +entry( + index = 459, + label = "iC4H5 + HO2 <=> C2H3 + CH2CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + HO2 <=> C2H3 + CH2CO + OH""", +) + +entry( + index = 460, + label = "iC4H5 + H2O2 <=> C4H6 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + H2O2 <=> C4H6 + HO2""", +) + +entry( + index = 461, + label = "iC4H5 + O2 <=> CH2CO + CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + O2 <=> CH2CO + CH2CHO""", +) + +entry( + index = 462, + label = "C4H5-2 <=> iC4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 <=> iC4H5""", +) + +entry( + index = 463, + label = "iC4H5 + H <=> C4H5-2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + H <=> C4H5-2 + H""", +) + +entry( + index = 464, + label = "C4H5-2 + HO2 <=> OH + C2H2 + CH3CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 + HO2 <=> OH + C2H2 + CH3CO""", +) + +entry( + index = 465, + label = "C4H5-2 + O2 <=> CH3CO + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 + O2 <=> CH3CO + CH2CO""", +) + +entry( + index = 466, + label = "C4H5-2 + C2H2 <=> C6H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 + C2H2 <=> C6H6 + H""", +) + +entry( + index = 467, + label = "C4H5-2 + C2H4 <=> C5H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 + C2H4 <=> C5H6 + CH3""", +) + +entry( + index = 468, + label = "C4H6 <=> iC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+36,'s^-1'), n=-6.27, Ea=(112353,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 <=> iC4H5 + H""", +) + +entry( + index = 469, + label = "C4H6 <=> nC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123608,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 <=> nC4H5 + H""", +) + +entry( + index = 470, + label = "C4H6 <=> C4H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 <=> C4H4 + H2""", +) + +entry( + index = 471, + label = "C4H6 + H <=> nC4H5 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + H <=> nC4H5 + H2""", +) + +entry( + index = 472, + label = "C4H6 + H <=> iC4H5 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + H <=> iC4H5 + H2""", +) + +entry( + index = 473, + label = "C4H6 + H <=> C2H4 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.46e+30,'cm^3/(mol*s)'), n=-4.34, Ea=(21647,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + H <=> C2H4 + C2H3""", +) + +entry( + index = 474, + label = "C4H6 + H <=> pC3H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + H <=> pC3H4 + CH3""", +) + +entry( + index = 475, + label = "C4H6 + H <=> aC3H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + H <=> aC3H4 + CH3""", +) + +entry( + index = 476, + label = "C4H6 + O <=> nC4H5 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + O <=> nC4H5 + OH""", +) + +entry( + index = 477, + label = "C4H6 + O <=> iC4H5 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + O <=> iC4H5 + OH""", +) + +entry( + index = 478, + label = "C4H6 + O <=> CH3CHCHCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + O <=> CH3CHCHCO + H""", +) + +entry( + index = 479, + label = "C4H6 + O <=> CH2CHCHCHO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + O <=> CH2CHCHCHO + H""", +) + +entry( + index = 480, + label = "C4H6 + OH <=> nC4H5 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + OH <=> nC4H5 + H2O""", +) + +entry( + index = 481, + label = "C4H6 + OH <=> iC4H5 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + OH <=> iC4H5 + H2O""", +) + +entry( + index = 482, + label = "C4H6 + HO2 <=> C4H6O25 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C4H6O25 + OH""", +) + +entry( + index = 483, + label = "C4H6 + HO2 <=> C2H3CHOCH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C2H3CHOCH2 + OH""", +) + +entry( + index = 484, + label = "C4H6 + CH3 <=> nC4H5 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + CH3 <=> nC4H5 + CH4""", +) + +entry( + index = 485, + label = "C4H6 + CH3 <=> iC4H5 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + CH3 <=> iC4H5 + CH4""", +) + +entry( + index = 486, + label = "C4H6 + C2H3 <=> nC4H5 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> nC4H5 + C2H4""", +) + +entry( + index = 487, + label = "C4H6 + C2H3 <=> iC4H5 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> iC4H5 + C2H4""", +) + +entry( + index = 488, + label = "C4H6 + C3H3 <=> nC4H5 + aC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + C3H3 <=> nC4H5 + aC3H4""", +) + +entry( + index = 489, + label = "C4H6 + C3H3 <=> iC4H5 + aC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + C3H3 <=> iC4H5 + aC3H4""", +) + +entry( + index = 490, + label = "C4H6 + aC3H5 <=> nC4H5 + C3H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + aC3H5 <=> nC4H5 + C3H6""", +) + +entry( + index = 491, + label = "C4H6 + aC3H5 <=> iC4H5 + C3H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + aC3H5 <=> iC4H5 + C3H6""", +) + +entry( + index = 492, + label = "C4H6 + C2H3 <=> C6H6 + H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(3240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> C6H6 + H2 + H""", +) + +entry( + index = 493, + label = "C4H612 <=> iC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.2e+15,'s^-1'), n=0, Ea=(92600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 <=> iC4H5 + H""", +) + +entry( + index = 494, + label = "C4H612 + H <=> C4H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + H <=> C4H6 + H""", +) + +entry( + index = 495, + label = "C4H612 + H <=> iC4H5 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + H <=> iC4H5 + H2""", +) + +entry( + index = 496, + label = "C4H612 + H <=> aC3H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + H <=> aC3H4 + CH3""", +) + +entry( + index = 497, + label = "C4H612 + H <=> pC3H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + H <=> pC3H4 + CH3""", +) + +entry( + index = 498, + label = "C4H612 + CH3 <=> iC4H5 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + CH3 <=> iC4H5 + CH4""", +) + +entry( + index = 499, + label = "C4H612 + O <=> CH2CO + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + O <=> CH2CO + C2H4""", +) + +entry( + index = 500, + label = "C4H612 + O <=> iC4H5 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + O <=> iC4H5 + OH""", +) + +entry( + index = 501, + label = "C4H612 + OH <=> iC4H5 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + OH <=> iC4H5 + H2O""", +) + +entry( + index = 502, + label = "C4H612 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 <=> C4H6""", +) + +entry( + index = 503, + label = "C4H6-2 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H6""", +) + +entry( + index = 504, + label = "C4H6-2 <=> C4H612", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H612""", +) + +entry( + index = 505, + label = "C4H6-2 + H <=> C4H612 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 + H <=> C4H612 + H""", +) + +entry( + index = 506, + label = "C4H6-2 + H <=> C4H5-2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 + H <=> C4H5-2 + H2""", +) + +entry( + index = 507, + label = "C4H6-2 + H <=> CH3 + pC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.5, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 + H <=> CH3 + pC3H4""", +) + +entry( + index = 508, + label = "C4H6-2 <=> H + C4H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(87300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 <=> H + C4H5-2""", +) + +entry( + index = 509, + label = "C4H6-2 + CH3 <=> C4H5-2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+14,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 + CH3 <=> C4H5-2 + CH4""", +) + +entry( + index = 510, + label = "C2H3CHOCH2 <=> C4H6O23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(50600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHOCH2 <=> C4H6O23""", +) + +entry( + index = 511, + label = "C4H6O23 <=> CH3CHCHCHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.95e+13,'s^-1'), n=0, Ea=(49400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6O23 <=> CH3CHCHCHO""", +) + +entry( + index = 512, + label = "C4H6O23 <=> C2H4 + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.75e+15,'s^-1'), n=0, Ea=(69300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H4 + CH2CO""", +) + +entry( + index = 513, + label = "C4H6O23 <=> C2H2 + CH2OCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H2 + CH2OCH2""", +) + +entry( + index = 514, + label = "C4H6O25 <=> C4H4O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+12,'s^-1'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6O25 <=> C4H4O + H2""", +) + +entry( + index = 515, + label = "C4H4O <=> CO + pC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.78e+15,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4O <=> CO + pC3H4""", +) + +entry( + index = 516, + label = "C4H4O <=> C2H2 + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4O <=> C2H2 + CH2CO""", +) + +entry( + index = 517, + label = "CH3CHCHCHO <=> C3H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.9e+14,'s^-1'), n=0, Ea=(69000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO <=> C3H6 + CO""", +) + +entry( + index = 518, + label = "CH3CHCHCHO + H <=> CH2CHCHCHO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH2CHCHCHO + H2""", +) + +entry( + index = 519, + label = "CH3CHCHCHO + H <=> CH3CHCHCO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(100000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH3CHCHCO + H2""", +) + +entry( + index = 520, + label = "CH3CHCHCHO + H <=> CH3 + C2H3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH3 + C2H3CHO""", +) + +entry( + index = 521, + label = "CH3CHCHCHO + H <=> C3H6 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> C3H6 + HCO""", +) + +entry( + index = 522, + label = "CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4""", +) + +entry( + index = 523, + label = "CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4""", +) + +entry( + index = 524, + label = "CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4""", +) + +entry( + index = 525, + label = "CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.11,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4""", +) + +entry( + index = 526, + label = "CH3CHCHCO <=> CH3CHCH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCO <=> CH3CHCH + CO""", +) + +entry( + index = 527, + label = "CH3CHCHCO + H <=> CH3CHCHCHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCO + H <=> CH3CHCHCHO""", +) + +entry( + index = 528, + label = "CH2CHCHCHO <=> aC3H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHCHCHO <=> aC3H5 + CO""", +) + +entry( + index = 529, + label = "CH2CHCHCHO + H <=> CH3CHCHCHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHCHCHO + H <=> CH3CHCHCHO""", +) + +entry( + index = 530, + label = "C4H7 <=> C4H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.48e+53,'s^-1'), n=-12.3, Ea=(52000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 <=> C4H6 + H""", +) + +entry( + index = 531, + label = "C4H7 + H <=> C4H81", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C4H7 + H <=> C4H81""", +) + +entry( + index = 532, + label = "C4H7 + H <=> CH3 + aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+21,'cm^3/(mol*s)'), n=-2, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 + H <=> CH3 + aC3H5""", +) + +entry( + index = 533, + label = "C4H7 + H <=> C4H6 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 + H <=> C4H6 + H2""", +) + +entry( + index = 534, + label = "C4H7 + O2 <=> C4H6 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 + O2 <=> C4H6 + HO2""", +) + +entry( + index = 535, + label = "C4H7 + HO2 <=> CH2O + OH + aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 + HO2 <=> CH2O + OH + aC3H5""", +) + +entry( + index = 536, + label = "C4H7 + HCO <=> C4H81 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 + HCO <=> C4H81 + CO""", +) + +entry( + index = 537, + label = "C4H7 + CH3 <=> C4H6 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 + CH3 <=> C4H6 + CH4""", +) + +entry( + index = 538, + label = "iC4H7 + H <=> iC4H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC4H7 + H <=> iC4H8""", +) + +entry( + index = 539, + label = "iC4H7 + H <=> CH3CCH2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+45,'cm^3/(mol*s)'), n=-8.19, Ea=(37890,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H7 + H <=> CH3CCH2 + CH3""", +) + +entry( + index = 540, + label = "iC4H7 + O <=> CH2O + CH3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H7 + O <=> CH2O + CH3CCH2""", +) + +entry( + index = 541, + label = "iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH""", +) + +entry( + index = 542, + label = "C4H81 + H <=> pC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C4H81 + H <=> pC4H9""", +) + +entry( + index = 543, + label = "C4H81 + H <=> sC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C4H81 + H <=> sC4H9""", +) + +entry( + index = 544, + label = "C4H81 + H <=> C2H4 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + H <=> C2H4 + C2H5""", +) + +entry( + index = 545, + label = "C4H81 + H <=> C3H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + H <=> C3H6 + CH3""", +) + +entry( + index = 546, + label = "C4H81 + H <=> C4H7 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(650000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + H <=> C4H7 + H2""", +) + +entry( + index = 547, + label = "C4H81 + O <=> nC3H7 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-402,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + O <=> nC3H7 + HCO""", +) + +entry( + index = 548, + label = "C4H81 + O <=> C4H7 + OH", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4470,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is C4H81 + O <=> C4H7 + OH""", +) + +entry( + index = 549, + label = "C4H81 + OH <=> C4H7 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(700,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + OH <=> C4H7 + H2O""", +) + +entry( + index = 550, + label = "C4H81 + O2 <=> C4H7 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + O2 <=> C4H7 + HO2""", +) + +entry( + index = 551, + label = "C4H81 + HO2 <=> C4H7 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + HO2 <=> C4H7 + H2O2""", +) + +entry( + index = 552, + label = "C4H81 + CH3 <=> C4H7 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.45,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + CH3 <=> C4H7 + CH4""", +) + +entry( + index = 553, + label = "C4H82 + H <=> sC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C4H82 + H <=> sC4H9""", +) + +entry( + index = 554, + label = "C4H82 + H <=> C4H7 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + H <=> C4H7 + H2""", +) + +entry( + index = 555, + label = "C4H82 + O <=> C2H4 + CH3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + O <=> C2H4 + CH3CHO""", +) + +entry( + index = 556, + label = "C4H82 + OH <=> C4H7 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + OH <=> C4H7 + H2O""", +) + +entry( + index = 557, + label = "C4H82 + O2 <=> C4H7 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(53300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + O2 <=> C4H7 + HO2""", +) + +entry( + index = 558, + label = "C4H82 + HO2 <=> C4H7 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + HO2 <=> C4H7 + H2O2""", +) + +entry( + index = 559, + label = "C4H82 + CH3 <=> C4H7 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + CH3 <=> C4H7 + CH4""", +) + +entry( + index = 560, + label = "iC4H8 + H <=> iC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC4H8 + H <=> iC4H9""", +) + +entry( + index = 561, + label = "iC4H8 + H <=> iC4H7 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + H <=> iC4H7 + H2""", +) + +entry( + index = 562, + label = "iC4H8 + H <=> C3H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + H <=> C3H6 + CH3""", +) + +entry( + index = 563, + label = "iC4H8 + O <=> CH3 + CH3 + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + O <=> CH3 + CH3 + CH2CO""", +) + +entry( + index = 564, + label = "iC4H8 + O <=> iC3H7 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + O <=> iC3H7 + HCO""", +) + +entry( + index = 565, + label = "iC4H8 + O <=> iC4H7 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(290000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + O <=> iC4H7 + OH""", +) + +entry( + index = 566, + label = "iC4H8 + OH <=> iC4H7 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + OH <=> iC4H7 + H2O""", +) + +entry( + index = 567, + label = "iC4H8 + HO2 <=> iC4H7 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + HO2 <=> iC4H7 + H2O2""", +) + +entry( + index = 568, + label = "iC4H8 + O2 <=> iC4H7 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + O2 <=> iC4H7 + HO2""", +) + +entry( + index = 569, + label = "iC4H8 + CH3 <=> iC4H7 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.91,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + CH3 <=> iC4H7 + CH4""", +) + +entry( + index = 570, + label = "C2H4 + C2H5 <=> pC4H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + C2H5 <=> pC4H9""", +) + +entry( + index = 571, + label = "pC4H9 + H <=> C4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is pC4H9 + H <=> C4H10""", +) + +entry( + index = 572, + label = "pC4H9 + H <=> C2H5 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + H <=> C2H5 + C2H5""", +) + +entry( + index = 573, + label = "pC4H9 + H <=> C4H81 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + H <=> C4H81 + H2""", +) + +entry( + index = 574, + label = "pC4H9 + O <=> nC3H7 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + O <=> nC3H7 + CH2O""", +) + +entry( + index = 575, + label = "pC4H9 + OH <=> C4H81 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + OH <=> C4H81 + H2O""", +) + +entry( + index = 576, + label = "pC4H9 + O2 <=> C4H81 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + O2 <=> C4H81 + HO2""", +) + +entry( + index = 577, + label = "pC4H9 + HO2 <=> nC3H7 + OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + HO2 <=> nC3H7 + OH + CH2O""", +) + +entry( + index = 578, + label = "pC4H9 + HCO <=> C4H10 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + HCO <=> C4H10 + CO""", +) + +entry( + index = 579, + label = "pC4H9 + CH3 <=> C4H81 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + CH3 <=> C4H81 + CH4""", +) + +entry( + index = 580, + label = "C3H6 + CH3 <=> sC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.7e+11,'cm^3/(mol*s)'), n=0, Ea=(7403.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.31e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(1831,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> sC4H9""", +) + +entry( + index = 581, + label = "sC4H9 + H <=> C4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H10""", +) + +entry( + index = 582, + label = "sC4H9 + H <=> C2H5 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + H <=> C2H5 + C2H5""", +) + +entry( + index = 583, + label = "sC4H9 + H <=> C4H81 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H81 + H2""", +) + +entry( + index = 584, + label = "sC4H9 + H <=> C4H82 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H82 + H2""", +) + +entry( + index = 585, + label = "sC4H9 + O <=> CH3CHO + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + O <=> CH3CHO + C2H5""", +) + +entry( + index = 586, + label = "sC4H9 + OH <=> C4H81 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + OH <=> C4H81 + H2O""", +) + +entry( + index = 587, + label = "sC4H9 + OH <=> C4H82 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + OH <=> C4H82 + H2O""", +) + +entry( + index = 588, + label = "sC4H9 + O2 <=> C4H81 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.1e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + O2 <=> C4H81 + HO2""", +) + +entry( + index = 589, + label = "sC4H9 + O2 <=> C4H82 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + O2 <=> C4H82 + HO2""", +) + +entry( + index = 590, + label = "sC4H9 + HO2 <=> CH3CHO + C2H5 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + HO2 <=> CH3CHO + C2H5 + OH""", +) + +entry( + index = 591, + label = "sC4H9 + HCO <=> C4H10 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + HCO <=> C4H10 + CO""", +) + +entry( + index = 592, + label = "sC4H9 + CH3 <=> CH4 + C4H81", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + CH3 <=> CH4 + C4H81""", +) + +entry( + index = 593, + label = "sC4H9 + CH3 <=> CH4 + C4H82", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + CH3 <=> CH4 + C4H82""", +) + +entry( + index = 594, + label = "C3H6 + CH3 <=> iC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8003.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(2431.1,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> iC4H9""", +) + +entry( + index = 595, + label = "iC4H9 + H <=> iC4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.27e+56,'cm^6/(mol^2*s)'), n=-11.74, Ea=(6430.8,'cal/mol'), T0=(1,'K')), alpha=0.506, T3=(1266.6,'K'), T1=(1266.6,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC4H10""", +) + +entry( + index = 596, + label = "iC4H9 + H <=> iC3H7 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+35,'cm^3/(mol*s)'), n=-5.83, Ea=(22470,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC3H7 + CH3""", +) + +entry( + index = 597, + label = "iC4H9 + H <=> iC4H8 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC4H8 + H2""", +) + +entry( + index = 598, + label = "iC4H9 + O <=> iC3H7 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + O <=> iC3H7 + CH2O""", +) + +entry( + index = 599, + label = "iC4H9 + OH <=> iC4H8 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + OH <=> iC4H8 + H2O""", +) + +entry( + index = 600, + label = "iC4H9 + O2 <=> iC4H8 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + O2 <=> iC4H8 + HO2""", +) + +entry( + index = 601, + label = "iC4H9 + HO2 <=> iC3H7 + CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + HO2 <=> iC3H7 + CH2O + OH""", +) + +entry( + index = 602, + label = "iC4H9 + HCO <=> iC4H10 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + HCO <=> iC4H10 + CO""", +) + +entry( + index = 603, + label = "iC4H9 + CH3 <=> iC4H8 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + CH3 <=> iC4H8 + CH4""", +) + +entry( + index = 604, + label = "tC4H9 <=> iC4H8 + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+13,'s^-1'), n=0, Ea=(38150.4,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.9e+41,'cm^3/(mol*s)'), n=-7.36, Ea=(36631.7,'cal/mol'), T0=(1,'K')), alpha=0.293, T3=(649,'K'), T1=(60000,'K'), T2=(3425.9,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is tC4H9 <=> iC4H8 + H""", +) + +entry( + index = 605, + label = "tC4H9 + H <=> iC4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.47e+61,'cm^6/(mol^2*s)'), n=-12.94, Ea=(8000,'cal/mol'), T0=(1,'K')), T3=(1456.4,'K'), T1=(1000,'K'), T2=(10000.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC4H10""", +) + +entry( + index = 606, + label = "tC4H9 + H <=> iC3H7 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+36,'cm^3/(mol*s)'), n=-6.12, Ea=(25640,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC3H7 + CH3""", +) + +entry( + index = 607, + label = "tC4H9 + H <=> iC4H8 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC4H8 + H2""", +) + +entry( + index = 608, + label = "tC4H9 + O <=> iC4H8 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + O <=> iC4H8 + OH""", +) + +entry( + index = 609, + label = "tC4H9 + O <=> CH3COCH3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + O <=> CH3COCH3 + CH3""", +) + +entry( + index = 610, + label = "tC4H9 + OH <=> iC4H8 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + OH <=> iC4H8 + H2O""", +) + +entry( + index = 611, + label = "tC4H9 + O2 <=> iC4H8 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + O2 <=> iC4H8 + HO2""", +) + +entry( + index = 612, + label = "tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH""", +) + +entry( + index = 613, + label = "tC4H9 + HCO <=> iC4H10 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + HCO <=> iC4H10 + CO""", +) + +entry( + index = 614, + label = "tC4H9 + CH3 <=> iC4H8 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+15,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + CH3 <=> iC4H8 + CH4""", +) + +entry( + index = 615, + label = "CH3COCH3 + H <=> H2 + CH2CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3COCH3 + H <=> H2 + CH2CO + CH3""", +) + +entry( + index = 616, + label = "CH3COCH3 + O <=> OH + CH2CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3COCH3 + O <=> OH + CH2CO + CH3""", +) + +entry( + index = 617, + label = "CH3COCH3 + OH <=> H2O + CH2CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3COCH3 + OH <=> H2O + CH2CO + CH3""", +) + +entry( + index = 618, + label = "CH3 + CH3CO <=> CH3COCH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH3CO <=> CH3COCH3""", +) + +entry( + index = 619, + label = "nC3H7 + CH3 <=> C4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.68e+61,'cm^6/(mol^2*s)'), n=-13.24, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is nC3H7 + CH3 <=> C4H10""", +) + +entry( + index = 620, + label = "C2H5 + C2H5 <=> C4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.88e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.61e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5 + C2H5 <=> C4H10""", +) + +entry( + index = 621, + label = "C4H10 + H <=> pC4H9 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + H <=> pC4H9 + H2""", +) + +entry( + index = 622, + label = "C4H10 + H <=> sC4H9 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + H <=> sC4H9 + H2""", +) + +entry( + index = 623, + label = "C4H10 + O <=> pC4H9 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.9e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + O <=> pC4H9 + OH""", +) + +entry( + index = 624, + label = "C4H10 + O <=> sC4H9 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.6, Ea=(2580,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + O <=> sC4H9 + OH""", +) + +entry( + index = 625, + label = "C4H10 + OH <=> pC4H9 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.8, Ea=(954,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + OH <=> pC4H9 + H2O""", +) + +entry( + index = 626, + label = "C4H10 + OH <=> sC4H9 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-596,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + OH <=> sC4H9 + H2O""", +) + +entry( + index = 627, + label = "C4H10 + O2 <=> pC4H9 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + O2 <=> pC4H9 + HO2""", +) + +entry( + index = 628, + label = "C4H10 + O2 <=> sC4H9 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + O2 <=> sC4H9 + HO2""", +) + +entry( + index = 629, + label = "C4H10 + HO2 <=> pC4H9 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + HO2 <=> pC4H9 + H2O2""", +) + +entry( + index = 630, + label = "C4H10 + HO2 <=> sC4H9 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + HO2 <=> sC4H9 + H2O2""", +) + +entry( + index = 631, + label = "C4H10 + CH3 <=> pC4H9 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + CH3 <=> pC4H9 + CH4""", +) + +entry( + index = 632, + label = "C4H10 + CH3 <=> sC4H9 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + CH3 <=> sC4H9 + CH4""", +) + +entry( + index = 633, + label = "iC3H7 + CH3 <=> iC4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.4e+15,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.16e+61,'cm^6/(mol^2*s)'), n=-13.33, Ea=(3903.4,'cal/mol'), T0=(1,'K')), alpha=0.93106, T3=(1265.3,'K'), T1=(5469.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC3H7 + CH3 <=> iC4H10""", +) + +entry( + index = 634, + label = "iC4H10 + H <=> iC4H9 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + H <=> iC4H9 + H2""", +) + +entry( + index = 635, + label = "iC4H10 + H <=> tC4H9 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(600000,'cm^3/(mol*s)'), n=2.4, Ea=(2580,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + H <=> tC4H9 + H2""", +) + +entry( + index = 636, + label = "iC4H10 + O <=> iC4H9 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + O <=> iC4H9 + OH""", +) + +entry( + index = 637, + label = "iC4H10 + O <=> tC4H9 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.5, Ea=(1110,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + O <=> tC4H9 + OH""", +) + +entry( + index = 638, + label = "iC4H10 + OH <=> iC4H9 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.3e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + OH <=> iC4H9 + H2O""", +) + +entry( + index = 639, + label = "iC4H10 + OH <=> tC4H9 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.73e+10,'cm^3/(mol*s)'), n=0.51, Ea=(64,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + OH <=> tC4H9 + H2O""", +) + +entry( + index = 640, + label = "iC4H10 + HO2 <=> iC4H9 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + HO2 <=> iC4H9 + H2O2""", +) + +entry( + index = 641, + label = "iC4H10 + HO2 <=> tC4H9 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3600,'cm^3/(mol*s)'), n=2.55, Ea=(10500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + HO2 <=> tC4H9 + H2O2""", +) + +entry( + index = 642, + label = "iC4H10 + O2 <=> iC4H9 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + O2 <=> iC4H9 + HO2""", +) + +entry( + index = 643, + label = "iC4H10 + O2 <=> tC4H9 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + O2 <=> tC4H9 + HO2""", +) + +entry( + index = 644, + label = "iC4H10 + CH3 <=> iC4H9 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.36,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + CH3 <=> iC4H9 + CH4""", +) + +entry( + index = 645, + label = "iC4H10 + CH3 <=> tC4H9 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.9,'cm^3/(mol*s)'), n=3.46, Ea=(4600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + CH3 <=> tC4H9 + CH4""", +) + +entry( + index = 646, + label = "C6H2 + H <=> C6H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H2 + H <=> C6H3""", +) + +entry( + index = 647, + label = "C6H3 + H <=> C4H2 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H3 + H <=> C4H2 + C2H2""", +) + +entry( + index = 648, + label = "C6H3 + H <=> l-C6H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H3 + H <=> l-C6H4""", +) + +entry( + index = 649, + label = "C6H3 + H <=> C6H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H3 + H <=> C6H2 + H2""", +) + +entry( + index = 650, + label = "C6H3 + OH <=> C6H2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H3 + OH <=> C6H2 + H2O""", +) + +entry( + index = 651, + label = "l-C6H4 + H <=> C6H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+78,'cm^3/(mol*s)'), n=-19.72, Ea=(31400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is l-C6H4 + H <=> C6H5""", +) + +entry( + index = 652, + label = "l-C6H4 + H <=> o-C6H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+54,'cm^3/(mol*s)'), n=-11.7, Ea=(34500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is l-C6H4 + H <=> o-C6H4 + H""", +) + +entry( + index = 653, + label = "l-C6H4 + H <=> C6H3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is l-C6H4 + H <=> C6H3 + H2""", +) + +entry( + index = 654, + label = "l-C6H4 + OH <=> C6H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is l-C6H4 + OH <=> C6H3 + H2O""", +) + +entry( + index = 655, + label = "C4H2 + C2H2 <=> o-C6H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+78,'cm^3/(mol*s)'), n=-19.31, Ea=(67920,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + C2H2 <=> o-C6H4""", +) + +entry( + index = 656, + label = "o-C6H4 + OH <=> CO + C5H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is o-C6H4 + OH <=> CO + C5H5""", +) + +entry( + index = 657, + label = "C6H5 + CH3 <=> C6H5CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.38e+13,'cm^3/(mol*s)'), n=0, Ea=(46,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + CH3 <=> C6H5CH3""", +) + +entry( + index = 658, + label = "C6H5CH3 + O2 <=> C6H5CH2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(42992,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + O2 <=> C6H5CH2 + HO2""", +) + +entry( + index = 659, + label = "C6H5CH3 + OH <=> C6H5CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.62e+13,'cm^3/(mol*s)'), n=0, Ea=(2770,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + OH <=> C6H5CH2 + H2O""", +) + +entry( + index = 660, + label = "C6H5CH3 + OH <=> C6H4CH3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.333e+08,'cm^3/(mol*s)'), n=1.42, Ea=(1450,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + OH <=> C6H4CH3 + H2O""", +) + +entry( + index = 661, + label = "C6H5CH3 + H <=> C6H5CH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.259e+14,'cm^3/(mol*s)'), n=0, Ea=(8359,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + H <=> C6H5CH2 + H2""", +) + +entry( + index = 662, + label = "C6H5CH3 + H <=> C6H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + H <=> C6H6 + CH3""", +) + +entry( + index = 663, + label = "C6H5CH3 + O <=> OC6H4CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3795,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + O <=> OC6H4CH3 + H""", +) + +entry( + index = 664, + label = "C6H5CH3 + CH3 <=> C6H5CH2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.16e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + CH3 <=> C6H5CH2 + CH4""", +) + +entry( + index = 665, + label = "C6H5CH3 + C6H5 <=> C6H5CH2 + C6H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + C6H5 <=> C6H5CH2 + C6H6""", +) + +entry( + index = 666, + label = "C6H5CH3 + HO2 <=> C6H5CH2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.975e+11,'cm^3/(mol*s)'), n=0, Ea=(14069,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + HO2 <=> C6H5CH2 + H2O2""", +) + +entry( + index = 667, + label = "C6H5CH3 + HO2 <=> C6H4CH3 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(28810,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + HO2 <=> C6H4CH3 + H2O2""", +) + +entry( + index = 668, + label = "C6H5CH2 + H <=> C6H5CH3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.1e+103,'cm^6/(mol^2*s)'), n=-24.63, Ea=(14590,'cal/mol'), T0=(1,'K')), alpha=0.431, T3=(383,'K'), T1=(152,'K'), T2=(4730,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C6H5CH2 + H <=> C6H5CH3""", +) + +entry( + index = 669, + label = "C6H5CH2 + H <=> C6H5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+66,'cm^3/(mol*s)'), n=-13.94, Ea=(64580,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + H <=> C6H5 + CH3""", +) + +entry( + index = 670, + label = "C6H5CH2 + O <=> C6H5CHO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + O <=> C6H5CHO + H""", +) + +entry( + index = 671, + label = "C6H5CH2 + OH <=> C6H5CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + OH <=> C6H5CH2OH""", +) + +entry( + index = 672, + label = "C6H5CH2 + HO2 <=> C6H5CHO + H + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + HO2 <=> C6H5CHO + H + OH""", +) + +entry( + index = 673, + label = "C6H5CH2 + C6H5OH <=> C6H5CH3 + C6H5O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + C6H5OH <=> C6H5CH3 + C6H5O""", +) + +entry( + index = 674, + label = "C6H5CH2 + HOC6H4CH3 <=> C6H5CH3 + OC6H4CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + HOC6H4CH3 <=> C6H5CH3 + OC6H4CH3""", +) + +entry( + index = 675, + label = "C6H5CH2OH + OH <=> C6H5CHO + H2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2OH + OH <=> C6H5CHO + H2O + H""", +) + +entry( + index = 676, + label = "C6H5CH2OH + H <=> C6H5CHO + H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(8235,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2OH + H <=> C6H5CHO + H2 + H""", +) + +entry( + index = 677, + label = "C6H5CH2OH + H <=> C6H6 + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2OH + H <=> C6H6 + CH2OH""", +) + +entry( + index = 678, + label = "C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H""", +) + +entry( + index = 679, + label = "C6H5 + HCO <=> C6H5CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + HCO <=> C6H5CHO""", +) + +entry( + index = 680, + label = "C6H5CHO <=> C6H5CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.98e+15,'s^-1'), n=0, Ea=(86900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO <=> C6H5CO + H""", +) + +entry( + index = 681, + label = "C6H5CHO + O2 <=> C6H5CO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(38950,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + O2 <=> C6H5CO + HO2""", +) + +entry( + index = 682, + label = "C6H5CHO + OH <=> C6H5CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + OH <=> C6H5CO + H2O""", +) + +entry( + index = 683, + label = "C6H5CHO + H <=> C6H5CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + H <=> C6H5CO + H2""", +) + +entry( + index = 684, + label = "C6H5CHO + H <=> C6H6 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + H <=> C6H6 + HCO""", +) + +entry( + index = 685, + label = "C6H5CHO + O <=> C6H5CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + O <=> C6H5CO + OH""", +) + +entry( + index = 686, + label = "C6H5CHO + C6H5CH2 <=> C6H5CO + C6H5CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + C6H5CH2 <=> C6H5CO + C6H5CH3""", +) + +entry( + index = 687, + label = "C6H5CHO + CH3 <=> C6H5CO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + CH3 <=> C6H5CO + CH4""", +) + +entry( + index = 688, + label = "C6H5CHO + C6H5 <=> C6H5CO + C6H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + C6H5 <=> C6H5CO + C6H6""", +) + +entry( + index = 689, + label = "C6H5CO + H2O2 <=> C6H5CHO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CO + H2O2 <=> C6H5CHO + HO2""", +) + +entry( + index = 690, + label = "OC6H4CH3 + H <=> HOC6H4CH3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+93,'cm^6/(mol^2*s)'), n=-21.84, Ea=(13880,'cal/mol'), T0=(1,'K')), alpha=0.043, T3=(304.2,'K'), T1=(60000,'K'), T2=(5896.4,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is OC6H4CH3 + H <=> HOC6H4CH3""", +) + +entry( + index = 691, + label = "OC6H4CH3 + H <=> C6H5O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OC6H4CH3 + H <=> C6H5O + CH3""", +) + +entry( + index = 692, + label = "OC6H4CH3 + O <=> C6H4O2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OC6H4CH3 + O <=> C6H4O2 + CH3""", +) + +entry( + index = 693, + label = "HOC6H4CH3 + OH <=> OC6H4CH3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HOC6H4CH3 + OH <=> OC6H4CH3 + H2O""", +) + +entry( + index = 694, + label = "HOC6H4CH3 + H <=> OC6H4CH3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> OC6H4CH3 + H2""", +) + +entry( + index = 695, + label = "HOC6H4CH3 + H <=> C6H5CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.21e+13,'cm^3/(mol*s)'), n=0, Ea=(7910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> C6H5CH3 + OH""", +) + +entry( + index = 696, + label = "HOC6H4CH3 + H <=> C6H5OH + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> C6H5OH + CH3""", +) + +entry( + index = 697, + label = "C6H5CO <=> C6H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.27e+14,'s^-1'), n=0, Ea=(29013,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CO <=> C6H5 + CO""", +) + +entry( + index = 698, + label = "C6H5 + H <=> C6H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.6e+75,'cm^6/(mol^2*s)'), n=-16.3, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(0.1,'K'), T1=(584.9,'K'), T2=(6113,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C6H5 + H <=> C6H6""", +) + +entry( + index = 699, + label = "C6H6 + OH <=> C6H5 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(398500,'cm^3/(mol*s)'), n=2.286, Ea=(1058,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H6 + OH <=> C6H5 + H2O""", +) + +entry( + index = 700, + label = "C6H6 + OH <=> C6H5OH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H6 + OH <=> C6H5OH + H""", +) + +entry( + index = 701, + label = "C6H6 + O <=> C6H5O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H6 + O <=> C6H5O + H""", +) + +entry( + index = 702, + label = "C6H6 + O <=> C5H5 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H6 + O <=> C5H5 + HCO""", +) + +entry( + index = 703, + label = "C6H5 + H2 <=> C6H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(57070,'cm^3/(mol*s)'), n=2.43, Ea=(6273,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + H2 <=> C6H6 + H""", +) + +entry( + index = 704, + label = "C6H5 <=> o-C6H4 + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+12,'s^-1'), n=0.616, Ea=(77313,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+84,'cm^3/(mol*s)'), n=-18.866, Ea=(90064,'cal/mol'), T0=(1,'K')), alpha=0.902, T3=(696,'K'), T1=(358,'K'), T2=(3856,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C6H5 <=> o-C6H4 + H""", +) + +entry( + index = 705, + label = "C6H5 + H <=> o-C6H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=1.1, Ea=(24500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + H <=> o-C6H4 + H2""", +) + +entry( + index = 706, + label = "C6H5 + O2 <=> C6H5O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6120,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + O2 <=> C6H5O + O""", +) + +entry( + index = 707, + label = "C6H5 + O2 <=> C6H4O2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8980,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + O2 <=> C6H4O2 + H""", +) + +entry( + index = 708, + label = "C6H5 + O <=> C5H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + O <=> C5H5 + CO""", +) + +entry( + index = 709, + label = "C6H5 + OH <=> C6H5O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + OH <=> C6H5O + H""", +) + +entry( + index = 710, + label = "C6H5 + HO2 <=> C6H5O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + HO2 <=> C6H5O + OH""", +) + +entry( + index = 711, + label = "C6H5 + HO2 <=> C6H6 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + HO2 <=> C6H6 + O2""", +) + +entry( + index = 712, + label = "C6H5 + CH4 <=> C6H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00389,'cm^3/(mol*s)'), n=4.57, Ea=(5256,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + CH4 <=> C6H6 + CH3""", +) + +entry( + index = 713, + label = "C6H5 + C2H6 <=> C6H6 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e+11,'cm^3/(mol*s)'), n=0, Ea=(4443,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + C2H6 <=> C6H6 + C2H5""", +) + +entry( + index = 714, + label = "C6H5 + CH2O <=> C6H6 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(85500,'cm^3/(mol*s)'), n=2.19, Ea=(38,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + CH2O <=> C6H6 + HCO""", +) + +entry( + index = 715, + label = "C6H4O2 <=> C5H4O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.4e+11,'s^-1'), n=0, Ea=(59000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H4O2 <=> C5H4O + CO""", +) + +entry( + index = 716, + label = "C6H4O2 + H <=> CO + C5H5O(1,3)", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H4O2 + H <=> CO + C5H5O(1,3)""", +) + +# entry( +# index = 717, +# label = "C6H4O2 + O <=> CO + CO + C2H2 + CH2CO", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), +# shortDesc = """The chemkin file reaction is C6H4O2 + O <=> CO + CO + C2H2 + CH2CO""", +# ) + +entry( + index = 718, + label = "C6H5O + H <=> C5H5 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5O + H <=> C5H5 + HCO""", +) + +entry( + index = 719, + label = "C6H5O + H <=> C5H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5O + H <=> C5H6 + CO""", +) + +entry( + index = 720, + label = "C6H5O <=> CO + C5H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.76e+54,'s^-1'), n=-12.06, Ea=(72800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5O <=> CO + C5H5""", +) + +entry( + index = 721, + label = "C6H5O + O <=> C6H4O2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+10,'cm^3/(mol*s)'), n=0.47, Ea=(795,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5O + O <=> C6H4O2 + H""", +) + +entry( + index = 722, + label = "C6H5OH <=> C5H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(60808,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5OH <=> C5H6 + CO""", +) + +entry( + index = 723, + label = "C6H5OH + OH <=> C6H5O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.95e+06,'cm^3/(mol*s)'), n=2, Ea=(-1312,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5OH + OH <=> C6H5O + H2O""", +) + +entry( + index = 724, + label = "C6H5OH + H <=> C6H5O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12398,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5OH + H <=> C6H5O + H2""", +) + +entry( + index = 725, + label = "C6H5OH + O <=> C6H5O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.81e+13,'cm^3/(mol*s)'), n=0, Ea=(7352,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5OH + O <=> C6H5O + OH""", +) + +entry( + index = 726, + label = "C6H5OH + C2H3 <=> C6H5O + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5OH + C2H3 <=> C6H5O + C2H4""", +) + +entry( + index = 727, + label = "C6H5OH + nC4H5 <=> C6H5O + C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5OH + nC4H5 <=> C6H5O + C4H6""", +) + +entry( + index = 728, + label = "C6H5OH + C6H5 <=> C6H5O + C6H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.91e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5OH + C6H5 <=> C6H5O + C6H6""", +) + +entry( + index = 729, + label = "C5H6 + H <=> C2H2 + aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.74e+36,'cm^3/(mol*s)'), n=-6.18, Ea=(32890,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + H <=> C2H2 + aC3H5""", +) + +entry( + index = 730, + label = "C5H6 + H <=> lC5H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.27e+126,'cm^3/(mol*s)'), n=-32.3, Ea=(82348,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + H <=> lC5H7""", +) + +entry( + index = 731, + label = "C5H6 + H <=> C5H5 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.03e+08,'cm^3/(mol*s)'), n=1.71, Ea=(5590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + H <=> C5H5 + H2""", +) + +entry( + index = 732, + label = "C5H6 + O <=> C5H5 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(47700,'cm^3/(mol*s)'), n=2.71, Ea=(1106,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + O <=> C5H5 + OH""", +) + +entry( + index = 733, + label = "C5H6 + O <=> C5H5O(1,3) + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(8.91e+12,'cm^3/(mol*s)'), n=-0.15, Ea=(590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=-0.06, Ea=(200,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is C5H6 + O <=> C5H5O(1,3) + H""", +) + +entry( + index = 734, + label = "C5H6 + O <=> nC4H5 + CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.7e+51,'cm^3/(mol*s)'), n=-11.09, Ea=(33240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + O <=> nC4H5 + CO + H""", +) + +entry( + index = 735, + label = "C5H6 + OH <=> C5H5 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + OH <=> C5H5 + H2O""", +) + +entry( + index = 736, + label = "C5H6 + HO2 <=> C5H5 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(11000,'cm^3/(mol*s)'), n=2.6, Ea=(12900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + HO2 <=> C5H5 + H2O2""", +) + +entry( + index = 737, + label = "C5H6 + O2 <=> C5H5 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(37150,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + O2 <=> C5H5 + HO2""", +) + +entry( + index = 738, + label = "C5H6 + HCO <=> C5H5 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.08e+08,'cm^3/(mol*s)'), n=1.9, Ea=(16000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + HCO <=> C5H5 + CH2O""", +) + +entry( + index = 739, + label = "C5H6 + CH3 <=> C5H5 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.18,'cm^3/(mol*s)'), n=4, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + CH3 <=> C5H5 + CH4""", +) + +entry( + index = 740, + label = "C5H5 + H <=> C5H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+80,'cm^6/(mol^2*s)'), n=-18.28, Ea=(12994,'cal/mol'), T0=(1,'K')), alpha=0.068, T3=(400.7,'K'), T1=(4135.8,'K'), T2=(5501.9,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C5H5 + H <=> C5H6""", +) + +entry( + index = 741, + label = "C5H5 + O2 <=> C5H5O(2,4) + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.78e+15,'cm^3/(mol*s)'), n=-0.73, Ea=(48740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O2 <=> C5H5O(2,4) + O""", +) + +entry( + index = 742, + label = "C5H5 + O <=> C5H5O(2,4)", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e-12,'cm^3/(mol*s)'), n=5.87, Ea=(-17310,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O <=> C5H5O(2,4)""", +) + +entry( + index = 743, + label = "C5H5 + O <=> C5H4O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.81e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(20,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O <=> C5H4O + H""", +) + +entry( + index = 744, + label = "C5H5 + O <=> nC4H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=-0.17, Ea=(440,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O <=> nC4H5 + CO""", +) + +entry( + index = 745, + label = "C5H5 + OH <=> C5H4OH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.51e+57,'cm^3/(mol*s)'), n=-12.18, Ea=(48350,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H4OH + H""", +) + +entry( + index = 746, + label = "C5H5 + OH <=> C5H5O(2,4) + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.36e+51,'cm^3/(mol*s)'), n=-10.46, Ea=(57100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H5O(2,4) + H""", +) + +entry( + index = 747, + label = "C5H5 + HO2 <=> C5H5O(2,4) + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.27e+29,'cm^3/(mol*s)'), n=-4.69, Ea=(11650,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + HO2 <=> C5H5O(2,4) + OH""", +) + +entry( + index = 748, + label = "C5H5 + OH <=> C5H5OH", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.49e+14,'cm^3/(mol*s)'), n=-0.85, Ea=(-2730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+43,'cm^3/(mol*s)'), n=-8.76, Ea=(18730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+59,'cm^3/(mol*s)'), n=-13.08, Ea=(33450,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H5OH""", +) + +entry( + index = 749, + label = "C5H5 + O2 <=> C5H4O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0.08, Ea=(18000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O2 <=> C5H4O + OH""", +) + +entry( + index = 750, + label = "C5H5OH + H <=> C5H5O(2,4) + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(15400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5OH + H <=> C5H5O(2,4) + H2""", +) + +entry( + index = 751, + label = "C5H5OH + H <=> C5H4OH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(1492,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5OH + H <=> C5H4OH + H2""", +) + +entry( + index = 752, + label = "C5H5OH + OH <=> C5H5O(2,4) + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5OH + OH <=> C5H5O(2,4) + H2O""", +) + +entry( + index = 753, + label = "C5H5OH + OH <=> C5H4OH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5OH + OH <=> C5H4OH + H2O""", +) + +entry( + index = 754, + label = "C5H5O(2,4) + H <=> C5H5OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5O(2,4) + H <=> C5H5OH""", +) + +entry( + index = 755, + label = "C5H5O(2,4) <=> C5H4O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5O(2,4) <=> C5H4O + H""", +) + +entry( + index = 756, + label = "C5H5O(2,4) + O2 <=> C5H4O + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5O(2,4) + O2 <=> C5H4O + HO2""", +) + +entry( + index = 757, + label = "C5H4O + H <=> C5H5O(1,3)", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H4O + H <=> C5H5O(1,3)""", +) + +entry( + index = 758, + label = "C5H5O(1,3) <=> c-C4H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(36000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5O(1,3) <=> c-C4H5 + CO""", +) + +entry( + index = 759, + label = "C5H5O(1,3) + O2 <=> C5H4O + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5O(1,3) + O2 <=> C5H4O + HO2""", +) + +entry( + index = 760, + label = "C5H4OH <=> C5H4O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e+13,'s^-1'), n=0, Ea=(48000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H4OH <=> C5H4O + H""", +) + +entry( + index = 761, + label = "C5H4O <=> C2H2 + C2H2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+41,'s^-1'), n=-7.87, Ea=(98700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H4O <=> C2H2 + C2H2 + CO""", +) + +entry( + index = 762, + label = "C5H4O + H <=> CO + c-C4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H4O + H <=> CO + c-C4H5""", +) + +entry( + index = 763, + label = "C5H4O + O <=> CO + HCO + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-858,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H4O + O <=> CO + HCO + C3H3""", +) + +entry( + index = 764, + label = "c-C4H5 + H <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 + H <=> C4H6""", +) + +entry( + index = 765, + label = "c-C4H5 + H <=> C2H4 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 + H <=> C2H4 + C2H2""", +) + +entry( + index = 766, + label = "c-C4H5 + O <=> CH2CHO + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 + O <=> CH2CHO + C2H2""", +) + +entry( + index = 767, + label = "c-C4H5 + O2 <=> CH2CHO + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 + O2 <=> CH2CHO + CH2CO""", +) + +entry( + index = 768, + label = "c-C4H5 <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'s^-1'), n=0, Ea=(52000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 <=> C4H4 + H""", +) + +entry( + index = 769, + label = "c-C4H5 <=> C2H3 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 <=> C2H3 + C2H2""", +) + +entry( + index = 770, + label = "aC3H5 + C2H3 <=> lC5H7 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + C2H3 <=> lC5H7 + H""", +) + +entry( + index = 771, + label = "lC5H7 + O <=> C2H3CHO + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is lC5H7 + O <=> C2H3CHO + C2H3""", +) + +entry( + index = 772, + label = "lC5H7 + OH <=> C2H3CHO + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is lC5H7 + OH <=> C2H3CHO + C2H4""", +) + +entry( + index = 773, + label = "C2H5OH <=> CH3 + CH2OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(82000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+16,'cm^3/(mol*s)'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5OH <=> CH3 + CH2OH""", +) + +entry( + index = 774, + label = "C2H5OH <=> C2H4 + H2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5OH <=> C2H4 + H2O""", +) + +entry( + index = 775, + label = "C2H5OH + OH <=> C2H4OH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0.39, Ea=(716.5,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + OH <=> C2H4OH + H2O""", +) + +entry( + index = 776, + label = "C2H5OH + OH <=> CH3CHOH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.09e+10,'cm^3/(mol*s)'), n=0.49, Ea=(-379.8,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + OH <=> CH3CHOH + H2O""", +) + +entry( + index = 777, + label = "C2H5OH + OH <=> CH3CH2O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.05e+10,'cm^3/(mol*s)'), n=0.79, Ea=(716.9,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + OH <=> CH3CH2O + H2O""", +) + +entry( + index = 778, + label = "C2H5OH + H <=> C2H4OH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(5098,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + H <=> C2H4OH + H2""", +) + +entry( + index = 779, + label = "C2H5OH + H <=> CH3CHOH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.58e+07,'cm^3/(mol*s)'), n=1.65, Ea=(2827,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + H <=> CH3CHOH + H2""", +) + +entry( + index = 780, + label = "C2H5OH + H <=> CH3CH2O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(3038,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + H <=> CH3CH2O + H2""", +) + +entry( + index = 781, + label = "C2H5OH + O <=> C2H4OH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.41e+07,'cm^3/(mol*s)'), n=1.7, Ea=(5459,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + O <=> C2H4OH + OH""", +) + +entry( + index = 782, + label = "C2H5OH + O <=> CH3CHOH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=1.85, Ea=(1824,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + O <=> CH3CHOH + OH""", +) + +entry( + index = 783, + label = "C2H5OH + O <=> CH3CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=2, Ea=(4448,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + O <=> CH3CH2O + OH""", +) + +entry( + index = 784, + label = "C2H5OH + CH3 <=> C2H4OH + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(219,'cm^3/(mol*s)'), n=3.18, Ea=(9622,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> C2H4OH + CH4""", +) + +entry( + index = 785, + label = "C2H5OH + CH3 <=> CH3CHOH + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(728,'cm^3/(mol*s)'), n=2.99, Ea=(7948,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> CH3CHOH + CH4""", +) + +entry( + index = 786, + label = "C2H5OH + CH3 <=> CH3CH2O + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(145,'cm^3/(mol*s)'), n=2.99, Ea=(7649,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> CH3CH2O + CH4""", +) + +entry( + index = 787, + label = "C2H5OH + HO2 <=> CH3CHOH + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10750,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> CH3CHOH + H2O2""", +) + +entry( + index = 788, + label = "C2H5OH + HO2 <=> C2H4OH + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(24300,'cm^3/(mol*s)'), n=2.55, Ea=(15750,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> C2H4OH + H2O2""", +) + +entry( + index = 789, + label = "C2H5OH + HO2 <=> CH3CH2O + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> CH3CH2O + H2O2""", +) + +entry( + index = 790, + label = "CH3CH2O <=> CH3CHO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.6e+34,'cm^3/(mol*s)'), n=-5.89, Ea=(25274,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH3CH2O <=> CH3CHO + H""", +) + +entry( + index = 791, + label = "CH3CH2O <=> CH3 + CH2O", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.35e+37,'cm^3/(mol*s)'), n=-6.96, Ea=(23800,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH3CH2O <=> CH3 + CH2O""", +) + +entry( + index = 792, + label = "CH3CH2O + O2 <=> CH3CHO + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CH2O + O2 <=> CH3CHO + HO2""", +) + +entry( + index = 793, + label = "CH3CH2O + CO <=> C2H5 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(468,'cm^3/(mol*s)'), n=3.16, Ea=(5380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CH2O + CO <=> C2H5 + CO2""", +) + +entry( + index = 794, + label = "CH3CH2O + H <=> CH3 + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CH2O + H <=> CH3 + CH2OH""", +) + +entry( + index = 795, + label = "CH3CH2O + H <=> C2H4 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CH2O + H <=> C2H4 + H2O""", +) + +entry( + index = 796, + label = "CH3CH2O + OH <=> CH3CHO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CH2O + OH <=> CH3CHO + H2O""", +) + +entry( + index = 797, + label = "CH3CHOH + O2 <=> CH3CHO + HO2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(5017,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.43e+14,'cm^3/(mol*s)'), n=-1.2, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH3CHOH + O2 <=> CH3CHO + HO2""", +) + +entry( + index = 798, + label = "CH3CHOH + O <=> CH3CHO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOH + O <=> CH3CHO + OH""", +) + +entry( + index = 799, + label = "CH3CHOH + H <=> C2H4 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOH + H <=> C2H4 + H2O""", +) + +entry( + index = 800, + label = "CH3CHOH + H <=> CH3 + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOH + H <=> CH3 + CH2OH""", +) + +entry( + index = 801, + label = "CH3CHOH + HO2 <=> CH3CHO + OH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOH + HO2 <=> CH3CHO + OH + OH""", +) + +entry( + index = 802, + label = "CH3CHOH + OH <=> CH3CHO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOH + OH <=> CH3CHO + H2O""", +) + +entry( + index = 803, + label = "CH3CHOH <=> CH3CHO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH3CHOH <=> CH3CHO + H""", +) + +entry( + index = 804, + label = "C2H4OH + O2 <=> HOC2H4O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4OH + O2 <=> HOC2H4O2""", +) + +entry( + index = 805, + label = "HOC2H4O2 <=> CH2O + CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+11,'s^-1'), n=0, Ea=(24500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HOC2H4O2 <=> CH2O + CH2O + OH""", +) + +entry( + index = 806, + label = "C2H4 + OH <=> C2H4OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e+11,'cm^3/(mol*s)'), n=0, Ea=(-2385,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + OH <=> C2H4OH""", +) + +entry( + index = 807, + label = "C2H5 + HO2 <=> CH3CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> CH3CH2O + OH""", +) + +entry( + index = 808, + label = "CF3-CHF <=> CHF:CF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3-CHF <=> CHF:CF2 + F""", +) + +entry( + index = 809, + label = "CH2F + H <=> CH2* + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + H <=> CH2* + HF""", +) + +entry( + index = 810, + label = "CH2F + H <=> CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + H <=> CHF + H2""", +) + +entry( + index = 811, + label = "CHF3 + H <=> CF3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.83e+06,'cm^3/(mol*s)'), n=2.06, Ea=(12300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + H <=> CF3 + H2""", +) + +entry( + index = 812, + label = "CHF3 + H <=> CH2F2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + H <=> CH2F2 + F""", +) + +entry( + index = 813, + label = "CHF + H <=> CH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + H <=> CH + HF""", +) + +entry( + index = 814, + label = "CHF + H <=> CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + H <=> CF + H2""", +) + +entry( + index = 815, + label = "CH + HF <=> CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + HF <=> CF + H2""", +) + +entry( + index = 816, + label = "CO + F <=> CF:O", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 18.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CO + F <=> CF:O""", +) + +entry( + index = 817, + label = "CF:O + H <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + H <=> CO + HF""", +) + +entry( + index = 818, + label = "CH2F + O <=> CHF:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + O <=> CHF:O + H""", +) + +entry( + index = 819, + label = "CHF2 + O <=> CF2:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + O <=> CF2:O + H""", +) + +entry( + index = 820, + label = "CF3 + O <=> CF2:O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + O <=> CF2:O + F""", +) + +entry( + index = 821, + label = "CH2F + OH <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + OH <=> CH2O + HF""", +) + +entry( + index = 822, + label = "CHF2 + OH <=> CHF:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + OH <=> CHF:O + HF""", +) + +entry( + index = 823, + label = "CF3 + OH <=> CF2:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + OH <=> CF2:O + HF""", +) + +entry( + index = 824, + label = "CH2F + CF2 <=> CHF:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CHF:CF2 + H""", +) + +entry( + index = 825, + label = "CF:O + CHF2 <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CHF2 <=> CF2CO + HF""", +) + +entry( + index = 826, + label = "CF2CO + H <=> CHF2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2CO + H <=> CHF2 + CO""", +) + +entry( + index = 827, + label = "HF <=> H + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.12e+13,'cm^3/(mol*s)'), n=0, Ea=(99320,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'FC(F)F': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is HF <=> H + F""", +) + +entry( + index = 828, + label = "H2 + F <=> H + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2 + F <=> H + HF""", +) + +entry( + index = 829, + label = "OH + F <=> O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OH + F <=> O + HF""", +) + +entry( + index = 830, + label = "HO2 + F <=> O2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + F <=> O2 + HF""", +) + +entry( + index = 831, + label = "H2O + F <=> OH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2O + F <=> OH + HF""", +) + +entry( + index = 832, + label = "H2O2 + F <=> HO2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2O2 + F <=> HO2 + HF""", +) + +entry( + index = 833, + label = "CH3F <=> CH2* + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3F <=> CH2* + HF""", +) + +entry( + index = 834, + label = "CHF + H2 <=> CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.25e+17,'cm^3/(mol*s)'), n=-2.85, Ea=(13000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + H2 <=> CH3F""", +) + +entry( + index = 835, + label = "CH2F + H <=> CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.03e+21,'cm^3/(mol*s)'), n=-3.38, Ea=(3460,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + H <=> CH3F""", +) + +entry( + index = 836, + label = "CHF + HF <=> CH2F2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF + HF <=> CH2F2""", +) + +entry( + index = 837, + label = "CF2 + H2 <=> CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=-0.71, Ea=(40900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + H2 <=> CH2F2""", +) + +entry( + index = 838, + label = "CHF2 + H <=> CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H <=> CH2F2""", +) + +entry( + index = 839, + label = "CHF3 <=> CF2 + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.41e+30,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF3 <=> CF2 + HF""", +) + +entry( + index = 840, + label = "CF4 <=> CF3 + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF4 <=> CF3 + F""", +) + +entry( + index = 841, + label = "CH2* + HF <=> CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + HF <=> CHF + H2""", +) + +entry( + index = 842, + label = "CH3 + F <=> CH2* + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + F <=> CH2* + HF""", +) + +entry( + index = 843, + label = "CH3 + F <=> CH2F + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + F <=> CH2F + H""", +) + +entry( + index = 844, + label = "CHF + HF <=> CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.77e+06,'cm^3/(mol*s)'), n=1.35, Ea=(17900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + HF <=> CF2 + H2""", +) + +entry( + index = 845, + label = "CHF2 + H <=> CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H <=> CHF + HF""", +) + +entry( + index = 846, + label = "CHF2 + H <=> CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H <=> CF2 + H2""", +) + +entry( + index = 847, + label = "CH2F + F <=> CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + F <=> CHF + HF""", +) + +entry( + index = 848, + label = "CF3 + H <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + H <=> CF2 + HF""", +) + +entry( + index = 849, + label = "CHF2 + F <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + F <=> CF2 + HF""", +) + +entry( + index = 850, + label = "CH3F + H <=> CH2F + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3, Ea=(5300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + H <=> CH2F + H2""", +) + +entry( + index = 851, + label = "CH2F2 + H <=> CHF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1650,'cm^3/(mol*s)'), n=3, Ea=(5600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + H <=> CHF2 + H2""", +) + +entry( + index = 852, + label = "CH3F + H <=> CH3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.75e+14,'cm^3/(mol*s)'), n=0, Ea=(31400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + H <=> CH3 + HF""", +) + +entry( + index = 853, + label = "CH2F2 + H <=> CH2F + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+13,'cm^3/(mol*s)'), n=0, Ea=(34100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + H <=> CH2F + HF""", +) + +entry( + index = 854, + label = "CHF3 + H <=> CHF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.11e+08,'cm^3/(mol*s)'), n=1.77, Ea=(39800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + H <=> CHF2 + HF""", +) + +entry( + index = 855, + label = "CF4 + H <=> CF3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.07e+09,'cm^3/(mol*s)'), n=1.58, Ea=(41330,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + H <=> CF3 + HF""", +) + +entry( + index = 856, + label = "CF4 + H <=> CHF3 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + H <=> CHF3 + F""", +) + +entry( + index = 857, + label = "CH3F + O <=> CH2F + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+07,'cm^3/(mol*s)'), n=1.5, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + O <=> CH2F + OH""", +) + +entry( + index = 858, + label = "CH2F2 + O <=> CHF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.25e+07,'cm^3/(mol*s)'), n=1.5, Ea=(6100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + O <=> CHF2 + OH""", +) + +entry( + index = 859, + label = "CHF3 + O <=> CF3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.07e+14,'cm^3/(mol*s)'), n=0, Ea=(18950,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + O <=> CF3 + OH""", +) + +entry( + index = 860, + label = "CH3F + OH <=> CH2F + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + OH <=> CH2F + H2O""", +) + +entry( + index = 861, + label = "CH2F2 + OH <=> CHF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + OH <=> CHF2 + H2O""", +) + +entry( + index = 862, + label = "CHF3 + OH <=> CF3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.55, Ea=(3670,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + OH <=> CF3 + H2O""", +) + +entry( + index = 863, + label = "CH2F + H2O2 <=> CH3F + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + H2O2 <=> CH3F + HO2""", +) + +entry( + index = 864, + label = "CHF2 + H2O2 <=> CH2F2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H2O2 <=> CH2F2 + HO2""", +) + +entry( + index = 865, + label = "CF3 + H2O2 <=> CHF3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + H2O2 <=> CHF3 + HO2""", +) + +entry( + index = 866, + label = "CH3F + CH3 <=> CH2F + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CH3 <=> CH2F + CH4""", +) + +entry( + index = 867, + label = "CH2F2 + CH3 <=> CHF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CH3 <=> CHF2 + CH4""", +) + +entry( + index = 868, + label = "CF3 + CH4 <=> CHF3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.34e+11,'cm^3/(mol*s)'), n=0, Ea=(10920,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CH4 <=> CHF3 + CH3""", +) + +entry( + index = 869, + label = "CH3F + C2H3 <=> CH2F + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + C2H3 <=> CH2F + C2H4""", +) + +entry( + index = 870, + label = "CH2F2 + C2H3 <=> CHF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + C2H3 <=> CHF2 + C2H4""", +) + +entry( + index = 871, + label = "CF3 + C2H4 <=> CHF3 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + C2H4 <=> CHF3 + C2H3""", +) + +entry( + index = 872, + label = "CH3F + CF3 <=> CH2F + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.75e+11,'cm^3/(mol*s)'), n=0, Ea=(11210,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CF3 <=> CH2F + CHF3""", +) + +entry( + index = 873, + label = "CH2F2 + CH2F <=> CHF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CH2F <=> CHF2 + CH3F""", +) + +entry( + index = 874, + label = "CH2F2 + CF3 <=> CHF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.27e+11,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CF3 <=> CHF2 + CHF3""", +) + +entry( + index = 875, + label = "CH3OH + CH2F <=> CH3O + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CH2F <=> CH3O + CH3F""", +) + +entry( + index = 876, + label = "CH3OH + CHF2 <=> CH3O + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CHF2 <=> CH3O + CH2F2""", +) + +entry( + index = 877, + label = "CH3OH + CF3 <=> CH3O + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(5500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CF3 <=> CH3O + CHF3""", +) + +entry( + index = 878, + label = "CH3OH + CH2F <=> CH2OH + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CH2F <=> CH2OH + CH3F""", +) + +entry( + index = 879, + label = "CH3OH + CHF2 <=> CH2OH + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(9300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CHF2 <=> CH2OH + CH2F2""", +) + +entry( + index = 880, + label = "CH3OH + CF3 <=> CH2OH + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(5700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CF3 <=> CH2OH + CHF3""", +) + +entry( + index = 881, + label = "CH2O + CH2F <=> HCO + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(8300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CH2F <=> HCO + CH3F""", +) + +entry( + index = 882, + label = "CH2O + CHF2 <=> HCO + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(7800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CHF2 <=> HCO + CH2F2""", +) + +entry( + index = 883, + label = "CH2O + CF3 <=> HCO + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(4600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CF3 <=> HCO + CHF3""", +) + +entry( + index = 884, + label = "HCO + CH2F <=> CO + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CH2F <=> CO + CH3F""", +) + +entry( + index = 885, + label = "HCO + CHF2 <=> CO + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CO + CH2F2""", +) + +entry( + index = 886, + label = "HCO + CF3 <=> CO + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CF3 <=> CO + CHF3""", +) + +entry( + index = 887, + label = "HCO + CH2F <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CH2F <=> CH2CO + HF""", +) + +entry( + index = 888, + label = "HCO + CHF2 <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CHFCO + HF""", +) + +entry( + index = 889, + label = "HCO + CF3 <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CF3 <=> CF2CO + HF""", +) + +entry( + index = 890, + label = "CH2F + O2 => CHF:O + O + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(28500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + O2 => CHF:O + O + H""", +) + +entry( + index = 891, + label = "CHF2 + O2 => CF2:O + O + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(16500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + O2 => CF2:O + O + H""", +) + +entry( + index = 892, + label = "CF3 + O2 <=> CF3O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + O2 <=> CF3O + O""", +) + +entry( + index = 893, + label = "CH2F + HO2 => CHF:O + OH + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + HO2 => CHF:O + OH + H""", +) + +entry( + index = 894, + label = "CHF2 + HO2 => CF2:O + OH + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + HO2 => CF2:O + OH + H""", +) + +entry( + index = 895, + label = "CF3 + HO2 <=> CF3O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CF3O + OH""", +) + +entry( + index = 896, + label = "CH2F + HO2 <=> CH3F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + HO2 <=> CH3F + O2""", +) + +entry( + index = 897, + label = "CHF2 + HO2 <=> CH2F2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + HO2 <=> CH2F2 + O2""", +) + +entry( + index = 898, + label = "CF3 + HO2 <=> CHF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CHF3 + O2""", +) + +entry( + index = 899, + label = "CF3O <=> CF2:O + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'FC(F)F': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF3O <=> CF2:O + F""", +) + +entry( + index = 900, + label = "CF3O + H <=> CF2:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + H <=> CF2:O + HF""", +) + +entry( + index = 901, + label = "CF3O + H2 => CF2:O + HF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + H2 => CF2:O + HF + H""", +) + +entry( + index = 902, + label = "CF3O + H2O => CF2:O + HF + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + H2O => CF2:O + HF + OH""", +) + +entry( + index = 903, + label = "CF3O + CH4 => CF2:O + HF + CH3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + CH4 => CF2:O + HF + CH3""", +) + +entry( + index = 904, + label = "CF3O + C2H6 => CF2:O + HF + C2H5", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + C2H6 => CF2:O + HF + C2H5""", +) + +entry( + index = 905, + label = "CF3O + C2H4 => CF2:O + HF + C2H3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + C2H4 => CF2:O + HF + C2H3""", +) + +entry( + index = 906, + label = "CF3O + C2H2 => CF2:O + CH2:CF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + C2H2 => CF2:O + CH2:CF""", +) + +entry( + index = 907, + label = "CF3O + CH2O => CF2:O + HF + HCO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + CH2O => CF2:O + HF + HCO""", +) + +entry( + index = 908, + label = "CF3O + HCO => CF2:O + HF + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + HCO => CF2:O + HF + CO""", +) + +entry( + index = 909, + label = "CHF + O2 <=> CHF:O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(16500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + O2 <=> CHF:O + O""", +) + +entry( + index = 910, + label = "CF2 + O2 <=> CF2:O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + O2 <=> CF2:O + O""", +) + +entry( + index = 911, + label = "CHF + O <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + O <=> CO + HF""", +) + +entry( + index = 912, + label = "CF2 + O <=> CF:O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + O <=> CF:O + F""", +) + +entry( + index = 913, + label = "CHF + OH <=> CHF:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + OH <=> CHF:O + H""", +) + +entry( + index = 914, + label = "CF2 + OH <=> CF2:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + OH <=> CF2:O + H""", +) + +entry( + index = 915, + label = "CHF + OH <=> HCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + OH <=> HCO + HF""", +) + +entry( + index = 916, + label = "CF2 + OH <=> CF:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + OH <=> CF:O + HF""", +) + +entry( + index = 917, + label = "CHF + HO2 <=> CHF:O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + HO2 <=> CHF:O + OH""", +) + +entry( + index = 918, + label = "CF2 + HO2 <=> CF2:O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CF2:O + OH""", +) + +entry( + index = 919, + label = "CHF + HO2 <=> CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + HO2 <=> CH2F + O2""", +) + +entry( + index = 920, + label = "CF2 + HO2 <=> CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CHF2 + O2""", +) + +entry( + index = 921, + label = "CHF + H2O <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + H2O <=> CH2O + HF""", +) + +entry( + index = 922, + label = "CF2 + H2O <=> CHF:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + H2O <=> CHF:O + HF""", +) + +entry( + index = 923, + label = "CF2 <=> CF + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF2 <=> CF + F""", +) + +entry( + index = 924, + label = "CF2 + H <=> CF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + H <=> CF + HF""", +) + +entry( + index = 925, + label = "CH2O + CHF <=> HCO + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CHF <=> HCO + CH2F""", +) + +entry( + index = 926, + label = "CH2O + CHF <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CHF <=> CH2CO + HF""", +) + +entry( + index = 927, + label = "CH2O + CF2 <=> HCO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CF2 <=> HCO + CHF2""", +) + +entry( + index = 928, + label = "CH2O + CF2 <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CF2 <=> CHFCO + HF""", +) + +entry( + index = 929, + label = "HCO + CHF <=> CO + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CHF <=> CO + CH2F""", +) + +entry( + index = 930, + label = "HCO + CF2 <=> CO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CF2 <=> CO + CHF2""", +) + +entry( + index = 931, + label = "CF + O2 <=> CF:O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + O2 <=> CF:O + O""", +) + +entry( + index = 932, + label = "CF + H2O <=> CHF:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + H2O <=> CHF:O + H""", +) + +entry( + index = 933, + label = "CF + H <=> C + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + H <=> C + HF""", +) + +entry( + index = 934, + label = "CF + O <=> CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + O <=> CO + F""", +) + +entry( + index = 935, + label = "CF + OH <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + OH <=> CO + HF""", +) + +entry( + index = 936, + label = "CF + HO2 => CF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + HO2 => CF:O + OH""", +) + +entry( + index = 937, + label = "CF + CH3 => CH2:CF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + CH3 => CH2:CF + H""", +) + +entry( + index = 938, + label = "CF + C2H3 => C2HF + CH2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + C2H3 => C2HF + CH2""", +) + +entry( + index = 939, + label = "CF + CH2 => C2HF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + CH2 => C2HF + H""", +) + +entry( + index = 940, + label = "CF + CH2* => C2HF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + CH2* => C2HF + H""", +) + +entry( + index = 941, + label = "CF + CH4 => CH2:CHF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + CH4 => CH2:CHF + H""", +) + +entry( + index = 942, + label = "CF + C2H4 => C2H2 + CH2F", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + C2H4 => C2H2 + CH2F""", +) + +entry( + index = 943, + label = "CF + CH2O => CHF + HCO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + CH2O => CHF + HCO""", +) + +entry( + index = 944, + label = "CF + HCO => CHF + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + HCO => CHF + CO""", +) + +entry( + index = 945, + label = "CHF:O <=> CO + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'FC(F)F': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:O <=> CO + HF""", +) + +entry( + index = 946, + label = "CF:O + F <=> CF2:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + F <=> CF2:O""", +) + +entry( + index = 947, + label = "CHF:O + H <=> CF:O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + H <=> CF:O + H2""", +) + +entry( + index = 948, + label = "CF2:O + H <=> CF:O + HF", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF2:O + H <=> CF:O + HF""", +) + +entry( + index = 949, + label = "CF2:O + H2O => CO2 + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:O + H2O => CO2 + HF + HF""", +) + +entry( + index = 950, + label = "CHF:O + O <=> CF:O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + O <=> CF:O + OH""", +) + +entry( + index = 951, + label = "CHF:O + OH <=> CF:O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.72e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + OH <=> CF:O + H2O""", +) + +entry( + index = 952, + label = "CF2:O + OH => CO2 + F + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:O + OH => CO2 + F + HF""", +) + +entry( + index = 953, + label = "CF:O + H2O2 <=> CHF:O + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + H2O2 <=> CHF:O + HO2""", +) + +entry( + index = 954, + label = "CHF:O + CH3 <=> CF:O + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + CH3 <=> CF:O + CH4""", +) + +entry( + index = 955, + label = "CHF:O + CH2F <=> CF:O + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + CH2F <=> CF:O + CH3F""", +) + +entry( + index = 956, + label = "CHF:O + CHF2 <=> CF:O + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + CHF2 <=> CF:O + CH2F2""", +) + +entry( + index = 957, + label = "CHF:O + CF3 <=> CF:O + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + CF3 <=> CF:O + CHF3""", +) + +entry( + index = 958, + label = "CHF:O + C2H3 <=> CF:O + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + C2H3 <=> CF:O + C2H4""", +) + +entry( + index = 959, + label = "CF:O + O <=> CO2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + O <=> CO2 + F""", +) + +entry( + index = 960, + label = "CF:O + OH <=> CO2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + OH <=> CO2 + HF""", +) + +entry( + index = 961, + label = "CF:O + HO2 => CO2 + F + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + HO2 => CO2 + F + OH""", +) + +entry( + index = 962, + label = "CF:O + CH3 <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CH3 <=> CH2CO + HF""", +) + +entry( + index = 963, + label = "CF:O + CH2F <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CH2F <=> CHFCO + HF""", +) + +entry( + index = 964, + label = "CF:O + CF:O <=> CO + CF2:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CF:O <=> CO + CF2:O""", +) + +entry( + index = 965, + label = "CH3-CH2F <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F <=> C2H4 + HF""", +) + +entry( + index = 966, + label = "CH3-CHF2 <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 <=> CH2:CHF + HF""", +) + +entry( + index = 967, + label = "CH3-CF3 <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 <=> CH2:CF2 + HF""", +) + +entry( + index = 968, + label = "CH2F-CH2F <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F <=> CH2:CHF + HF""", +) + +entry( + index = 969, + label = "CH2F-CHF2 <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 970, + label = "CH2F-CHF2 <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 <=> CH2:CF2 + HF""", +) + +entry( + index = 971, + label = "CH2F-CF3 <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(70700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 <=> CHF:CF2 + HF""", +) + +entry( + index = 972, + label = "CHF2-CHF2 <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 <=> CHF:CF2 + HF""", +) + +entry( + index = 973, + label = "CHF2-CF3 <=> CF2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 <=> CF2:CF2 + HF""", +) + +entry( + index = 974, + label = "CH2F-CH2 + H <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.44e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(1730,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> C2H4 + HF""", +) + +entry( + index = 975, + label = "CH3-CHF + H <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + H <=> C2H4 + HF""", +) + +entry( + index = 976, + label = "CH2F-CHF + H <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.06e+23,'cm^3/(mol*s)'), n=-3.23, Ea=(2280,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2:CHF + HF""", +) + +entry( + index = 977, + label = "CHF2-CH2 + H <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH2:CHF + HF""", +) + +entry( + index = 978, + label = "CH3-CF2 + H <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH2:CHF + HF""", +) + +entry( + index = 979, + label = "CHF2-CHF + H <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.86e+20,'cm^3/(mol*s)'), n=-2.29, Ea=(1750,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 980, + label = "CHF2-CHF + H <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2:CF2 + HF""", +) + +entry( + index = 981, + label = "CH2F-CF2 + H <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 982, + label = "CH2F-CF2 + H <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.36e+19,'cm^3/(mol*s)'), n=-2.26, Ea=(1660,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2:CF2 + HF""", +) + +entry( + index = 983, + label = "CF3-CH2 + H <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+21,'cm^3/(mol*s)'), n=-2.27, Ea=(2240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH2:CF2 + HF""", +) + +entry( + index = 984, + label = "CF3-CHF + H <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CHF:CF2 + HF""", +) + +entry( + index = 985, + label = "CHF2-CF2 + H <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.81e+22,'cm^3/(mol*s)'), n=-2.92, Ea=(3070,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF:CF2 + HF""", +) + +entry( + index = 986, + label = "CF3-CF2 + H <=> CF2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CF2:CF2 + HF""", +) + +entry( + index = 987, + label = "CH2F-CH2 + H <=> CH3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3 + CH2F""", +) + +entry( + index = 988, + label = "CH3-CHF + H <=> CH3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3 + CH2F""", +) + +entry( + index = 989, + label = "CH2F-CHF + H <=> CH2F + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F + CH2F""", +) + +entry( + index = 990, + label = "CHF2-CH2 + H <=> CH3 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", +) + +entry( + index = 991, + label = "CH3-CF2 + H <=> CH3 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", +) + +entry( + index = 992, + label = "CHF2-CHF + H <=> CH2F + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F + CHF2""", +) + +entry( + index = 993, + label = "CH2F-CF2 + H <=> CH2F + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F + CHF2""", +) + +entry( + index = 994, + label = "CF3-CH2 + H <=> CH3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3 + CF3""", +) + +entry( + index = 995, + label = "CF3-CHF + H <=> CF3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", +) + +entry( + index = 996, + label = "CHF2-CF2 + H <=> CHF2 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2 + CHF2""", +) + +entry( + index = 997, + label = "CF3-CF2 + H <=> CHF2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2 + CF3""", +) + +entry( + index = 998, + label = "CH2F-CH2 + H <=> CH3-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.19e+35,'cm^3/(mol*s)'), n=-8.51, Ea=(8140,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CH2F""", +) + +entry( + index = 999, + label = "CH3-CHF + H <=> CH3-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.57e+38,'cm^3/(mol*s)'), n=-9.24, Ea=(7360,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3-CH2F""", +) + +entry( + index = 1000, + label = "CH2F-CHF + H <=> CH2F-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.56e+45,'cm^3/(mol*s)'), n=-10.8, Ea=(8070,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F-CH2F""", +) + +entry( + index = 1001, + label = "CHF2-CH2 + H <=> CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.96e+37,'cm^3/(mol*s)'), n=-9.05, Ea=(7160,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CHF2""", +) + +entry( + index = 1002, + label = "CH3-CF2 + H <=> CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.11e+40,'cm^3/(mol*s)'), n=-9.59, Ea=(7190,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3-CHF2""", +) + +entry( + index = 1003, + label = "CHF2-CHF + H <=> CH2F-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-10.6, Ea=(7520,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F-CHF2""", +) + +entry( + index = 1004, + label = "CH2F-CF2 + H <=> CH2F-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.74e+43,'cm^3/(mol*s)'), n=-10.5, Ea=(7670,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F-CHF2""", +) + +entry( + index = 1005, + label = "CF3-CH2 + H <=> CH3-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.27e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(7360,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3-CF3""", +) + +entry( + index = 1006, + label = "CHF2-CF2 + H <=> CHF2-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.77e+46,'cm^3/(mol*s)'), n=-10.8, Ea=(8980,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2-CHF2""", +) + +entry( + index = 1007, + label = "CF3-CF2 + H <=> CHF2-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2-CF3""", +) + +entry( + index = 1008, + label = "CH3 + CH2F <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2F <=> C2H4 + HF""", +) + +entry( + index = 1009, + label = "CH2F + CH2F <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2:CHF + HF""", +) + +entry( + index = 1010, + label = "CH3 + CHF2 <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH2:CHF + HF""", +) + +entry( + index = 1011, + label = "CH2F + CHF2 <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 1012, + label = "CH2F + CHF2 <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2:CF2 + HF""", +) + +entry( + index = 1013, + label = "CH3 + CF3 <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH2:CF2 + HF""", +) + +entry( + index = 1014, + label = "CHF2 + CHF2 <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF:CF2 + HF""", +) + +entry( + index = 1015, + label = "CHF2 + CF3 <=> CF2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CF2:CF2 + HF""", +) + +entry( + index = 1016, + label = "CH3 + CH2F <=> CH3-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.57e+31,'cm^3/(mol*s)'), n=-6.27, Ea=(4440,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH3-CH2F""", +) + +entry( + index = 1017, + label = "CH2F + CH2F <=> CH2F-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.37e+24,'cm^3/(mol*s)'), n=-3.79, Ea=(2290,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2F-CH2F""", +) + +entry( + index = 1018, + label = "CH3 + CHF2 <=> CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+35,'cm^3/(mol*s)'), n=-7.69, Ea=(5760,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH3-CHF2""", +) + +entry( + index = 1019, + label = "CH2F + CHF2 <=> CH2F-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.61e+38,'cm^3/(mol*s)'), n=-8.36, Ea=(6940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2F-CHF2""", +) + +entry( + index = 1020, + label = "CH3 + CF3 <=> CH3-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.78e+33,'cm^3/(mol*s)'), n=-6.64, Ea=(5020,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH3-CF3""", +) + +entry( + index = 1021, + label = "CHF2 + CHF2 <=> CHF2-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.26e+24,'cm^3/(mol*s)'), n=-3.5, Ea=(3360,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF2-CHF2""", +) + +entry( + index = 1022, + label = "CHF2 + CF3 <=> CHF2-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CHF2-CF3""", +) + +entry( + index = 1023, + label = "CF3 + CF3 <=> CF3-CF3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", +) + +entry( + index = 1024, + label = "CH2F-CH2 + H <=> CH3-CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CHF + H""", +) + +entry( + index = 1025, + label = "CHF2-CH2 + H <=> CH3-CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", +) + +entry( + index = 1026, + label = "CH2F-CF2 + H <=> CHF2-CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF2-CHF + H""", +) + +entry( + index = 1027, + label = "CF3-CF3 + H <=> CF3-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF3 + H <=> CF3-CF2 + HF""", +) + +entry( + index = 1028, + label = "CH3F + CH2* <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CH2* <=> C2H4 + HF""", +) + +entry( + index = 1029, + label = "CH2F2 + CH2* <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CH2* <=> CH2:CHF + HF""", +) + +entry( + index = 1030, + label = "CHF3 + CH2* <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + CH2* <=> CH2:CF2 + HF""", +) + +entry( + index = 1031, + label = "CF4 + CH2* <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + CH2* <=> CHF:CF2 + HF""", +) + +entry( + index = 1032, + label = "CH4 + CHF <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + CHF <=> C2H4 + HF""", +) + +entry( + index = 1033, + label = "CH3F + CHF <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CHF <=> CH2:CHF + HF""", +) + +entry( + index = 1034, + label = "CH2F2 + CHF <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CH2:CF2 + HF""", +) + +entry( + index = 1035, + label = "CH2F2 + CHF <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 1036, + label = "CHF3 + CHF <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + CHF <=> CHF:CF2 + HF""", +) + +entry( + index = 1037, + label = "CF4 + CHF <=> CF2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + CHF <=> CF2:CF2 + HF""", +) + +entry( + index = 1038, + label = "CH4 + CF2 <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + CF2 <=> CH2:CHF + HF""", +) + +entry( + index = 1039, + label = "CH3F + CF2 <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CH2:CF2 + HF""", +) + +entry( + index = 1040, + label = "CH3F + CF2 <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 1041, + label = "CH2F2 + CF2 <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CF2 <=> CHF:CF2 + HF""", +) + +entry( + index = 1042, + label = "CHF3 + CF2 <=> CF2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + CF2 <=> CF2:CF2 + HF""", +) + +entry( + index = 1043, + label = "CF4 + CF2 => CF3-CF3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(51000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + CF2 => CF3-CF3""", +) + +entry( + index = 1044, + label = "CH3 + CH2F <=> CH4 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH4 + CHF""", +) + +entry( + index = 1045, + label = "CH2F + CH2F <=> CH3F + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH3F + CHF""", +) + +entry( + index = 1046, + label = "CHF2 + CH2F <=> CH2F2 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2F <=> CH2F2 + CHF""", +) + +entry( + index = 1047, + label = "CF3 + CH2F <=> CHF3 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CH2F <=> CHF3 + CHF""", +) + +entry( + index = 1048, + label = "CH3 + CHF2 <=> CH4 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH4 + CF2""", +) + +entry( + index = 1049, + label = "CH2F + CHF2 <=> CH3F + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH3F + CF2""", +) + +entry( + index = 1050, + label = "CHF2 + CHF2 <=> CH2F2 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CH2F2 + CF2""", +) + +entry( + index = 1051, + label = "CF3 + CHF2 <=> CHF3 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CHF2 <=> CHF3 + CF2""", +) + +entry( + index = 1052, + label = "CH3-CH2F + H <=> CH2F-CH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + H <=> CH2F-CH2 + H2""", +) + +entry( + index = 1053, + label = "CH3-CH2F + O <=> CH2F-CH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + O <=> CH2F-CH2 + OH""", +) + +entry( + index = 1054, + label = "CH3-CH2F + OH <=> CH2F-CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + OH <=> CH2F-CH2 + H2O""", +) + +entry( + index = 1055, + label = "CH3-CH2F + H <=> CH3-CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + H <=> CH3-CHF + H2""", +) + +entry( + index = 1056, + label = "CH3-CH2F + O <=> CH3-CHF + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + O <=> CH3-CHF + OH""", +) + +entry( + index = 1057, + label = "CH3-CH2F + OH <=> CH3-CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + OH <=> CH3-CHF + H2O""", +) + +entry( + index = 1058, + label = "CH3-CHF2 + H <=> CHF2-CH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CHF2-CH2 + H2""", +) + +entry( + index = 1059, + label = "CH3-CHF2 + O <=> CHF2-CH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CHF2-CH2 + OH""", +) + +entry( + index = 1060, + label = "CH3-CHF2 + OH <=> CHF2-CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1132,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CHF2-CH2 + H2O""", +) + +entry( + index = 1061, + label = "CH3-CHF2 + H <=> CH3-CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(9300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CH3-CF2 + H2""", +) + +entry( + index = 1062, + label = "CH3-CHF2 + O <=> CH3-CF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+07,'cm^3/(mol*s)'), n=1.6, Ea=(6300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CH3-CF2 + OH""", +) + +entry( + index = 1063, + label = "CH3-CHF2 + OH <=> CH3-CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(1332,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CH3-CF2 + H2O""", +) + +entry( + index = 1064, + label = "CH3-CF3 + H <=> CF3-CH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=1.1, Ea=(12700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + H <=> CF3-CH2 + H2""", +) + +entry( + index = 1065, + label = "CH3-CF3 + O <=> CF3-CH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=1.1, Ea=(9700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + O <=> CF3-CH2 + OH""", +) + +entry( + index = 1066, + label = "CH3-CF3 + OH <=> CF3-CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.08e+09,'cm^3/(mol*s)'), n=1.1, Ea=(4670,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + OH <=> CF3-CH2 + H2O""", +) + +entry( + index = 1067, + label = "CH2F-CH2F + H <=> CH2F-CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + H <=> CH2F-CHF + H2""", +) + +entry( + index = 1068, + label = "CH2F-CH2F + O <=> CH2F-CHF + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + O <=> CH2F-CHF + OH""", +) + +entry( + index = 1069, + label = "CH2F-CH2F + OH <=> CH2F-CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.16e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1610,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + OH <=> CH2F-CHF + H2O""", +) + +entry( + index = 1070, + label = "CH2F-CHF2 + H <=> CHF2-CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + H <=> CHF2-CHF + H2""", +) + +entry( + index = 1071, + label = "CH2F-CHF2 + O <=> CHF2-CHF + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + O <=> CHF2-CHF + OH""", +) + +entry( + index = 1072, + label = "CH2F-CHF2 + OH <=> CHF2-CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.05e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + OH <=> CHF2-CHF + H2O""", +) + +entry( + index = 1073, + label = "CH2F-CHF2 + H <=> CH2F-CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + H <=> CH2F-CF2 + H2""", +) + +entry( + index = 1074, + label = "CH2F-CHF2 + O <=> CH2F-CF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.7, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + O <=> CH2F-CF2 + OH""", +) + +entry( + index = 1075, + label = "CH2F-CHF2 + OH <=> CH2F-CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.06e+07,'cm^3/(mol*s)'), n=1.7, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + OH <=> CH2F-CF2 + H2O""", +) + +entry( + index = 1076, + label = "CH2F-CF3 + H <=> CF3-CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(10500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + H <=> CF3-CHF + H2""", +) + +entry( + index = 1077, + label = "CH2F-CF3 + O <=> CF3-CHF + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(7500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + O <=> CF3-CHF + OH""", +) + +entry( + index = 1078, + label = "CH2F-CF3 + OH <=> CF3-CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2524,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + OH <=> CF3-CHF + H2O""", +) + +entry( + index = 1079, + label = "CHF2-CHF2 + H <=> CHF2-CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + H <=> CHF2-CF2 + H2""", +) + +entry( + index = 1080, + label = "CHF2-CHF2 + O <=> CHF2-CF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(7600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + O <=> CHF2-CF2 + OH""", +) + +entry( + index = 1081, + label = "CHF2-CHF2 + OH <=> CHF2-CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2643,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + OH <=> CHF2-CF2 + H2O""", +) + +entry( + index = 1082, + label = "CHF2-CF3 + H <=> CF3-CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + H <=> CF3-CF2 + H2""", +) + +entry( + index = 1083, + label = "CHF2-CF3 + O <=> CF3-CF2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + O <=> CF3-CF2 + OH""", +) + +entry( + index = 1084, + label = "CHF2-CF3 + OH <=> CF3-CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + OH <=> CF3-CF2 + H2O""", +) + +entry( + index = 1085, + label = "CH3-CHF + H2O2 <=> CH3-CH2F + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + H2O2 <=> CH3-CH2F + HO2""", +) + +entry( + index = 1086, + label = "CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2""", +) + +entry( + index = 1087, + label = "CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2""", +) + +entry( + index = 1088, + label = "CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2""", +) + +entry( + index = 1089, + label = "CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2""", +) + +entry( + index = 1090, + label = "CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2""", +) + +entry( + index = 1091, + label = "CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2""", +) + +entry( + index = 1092, + label = "CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2""", +) + +entry( + index = 1093, + label = "CF3-CH2 + H2O2 <=> CH3-CF3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + H2O2 <=> CH3-CF3 + HO2""", +) + +entry( + index = 1094, + label = "CF3-CHF + H2O2 <=> CH2F-CF3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + H2O2 <=> CH2F-CF3 + HO2""", +) + +entry( + index = 1095, + label = "CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2""", +) + +entry( + index = 1096, + label = "CH3-CH2F + CH3 <=> CH2F-CH2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CH3 <=> CH2F-CH2 + CH4""", +) + +entry( + index = 1097, + label = "CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4""", +) + +entry( + index = 1098, + label = "CH3-CH2F + CH3 <=> CH3-CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CH3 <=> CH3-CHF + CH4""", +) + +entry( + index = 1099, + label = "CH3-CH2F + C2H3 <=> CH3-CHF + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + C2H3 <=> CH3-CHF + C2H4""", +) + +entry( + index = 1100, + label = "CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4""", +) + +entry( + index = 1101, + label = "CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4""", +) + +entry( + index = 1102, + label = "CH3-CHF2 + CH3 <=> CH3-CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH3 <=> CH3-CF2 + CH4""", +) + +entry( + index = 1103, + label = "CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4""", +) + +entry( + index = 1104, + label = "CH3-CF3 + CH3 <=> CF3-CH2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + CH3 <=> CF3-CH2 + CH4""", +) + +entry( + index = 1105, + label = "CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4""", +) + +entry( + index = 1106, + label = "CH2F-CH2F + CH3 <=> CH2F-CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + CH3 <=> CH2F-CHF + CH4""", +) + +entry( + index = 1107, + label = "CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4""", +) + +entry( + index = 1108, + label = "CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4""", +) + +entry( + index = 1109, + label = "CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4""", +) + +entry( + index = 1110, + label = "CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4""", +) + +entry( + index = 1111, + label = "CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4""", +) + +entry( + index = 1112, + label = "CH2F-CF3 + CH3 <=> CF3-CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + CH3 <=> CF3-CHF + CH4""", +) + +entry( + index = 1113, + label = "CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4""", +) + +entry( + index = 1114, + label = "CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4""", +) + +entry( + index = 1115, + label = "CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4""", +) + +entry( + index = 1116, + label = "CHF2-CF3 + CH3 <=> CF3-CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3 <=> CF3-CF2 + CH4""", +) + +entry( + index = 1117, + label = "CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4""", +) + +entry( + index = 1118, + label = "CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6""", +) + +entry( + index = 1119, + label = "CHF2-CF3 + C2H4OH <=> CF3-CF2 + C2H5OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H4OH <=> CF3-CF2 + C2H5OH""", +) + +entry( + index = 1120, + label = "CHF2-CF3 + CH3CHOH <=> CF3-CF2 + C2H5OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3CHOH <=> CF3-CF2 + C2H5OH""", +) + +entry( + index = 1121, + label = "CHF2-CF3 + CH3CH2O <=> CF3-CF2 + C2H5OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3CH2O <=> CF3-CF2 + C2H5OH""", +) + +entry( + index = 1122, + label = "CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F""", +) + +entry( + index = 1123, + label = "CH3-CH2F + CH2F <=> CH3-CHF + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CH2F <=> CH3-CHF + CH3F""", +) + +entry( + index = 1124, + label = "CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F""", +) + +entry( + index = 1125, + label = "CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F""", +) + +entry( + index = 1126, + label = "CH3-CF3 + CH2F <=> CF3-CH2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + CH2F <=> CF3-CH2 + CH3F""", +) + +entry( + index = 1127, + label = "CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F""", +) + +entry( + index = 1128, + label = "CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F""", +) + +entry( + index = 1129, + label = "CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F""", +) + +entry( + index = 1130, + label = "CH2F-CF3 + CH2F <=> CF3-CHF + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + CH2F <=> CF3-CHF + CH3F""", +) + +entry( + index = 1131, + label = "CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F""", +) + +entry( + index = 1132, + label = "CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F""", +) + +entry( + index = 1133, + label = "CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2""", +) + +entry( + index = 1134, + label = "CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2""", +) + +entry( + index = 1135, + label = "CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2""", +) + +entry( + index = 1136, + label = "CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2""", +) + +entry( + index = 1137, + label = "CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2""", +) + +entry( + index = 1138, + label = "CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2""", +) + +entry( + index = 1139, + label = "CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2""", +) + +entry( + index = 1140, + label = "CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2""", +) + +entry( + index = 1141, + label = "CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2""", +) + +entry( + index = 1142, + label = "CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2""", +) + +entry( + index = 1143, + label = "CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2""", +) + +entry( + index = 1144, + label = "CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3""", +) + +entry( + index = 1145, + label = "CH3-CH2F + CF3 <=> CH3-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CF3 <=> CH3-CHF + CHF3""", +) + +entry( + index = 1146, + label = "CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3""", +) + +entry( + index = 1147, + label = "CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3""", +) + +entry( + index = 1148, + label = "CH3-CF3 + CF3 <=> CF3-CH2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.45e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + CF3 <=> CF3-CH2 + CHF3""", +) + +entry( + index = 1149, + label = "CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3""", +) + +entry( + index = 1150, + label = "CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3""", +) + +entry( + index = 1151, + label = "CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3""", +) + +entry( + index = 1152, + label = "CH2F-CF3 + CF3 <=> CF3-CHF + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + CF3 <=> CF3-CHF + CHF3""", +) + +entry( + index = 1153, + label = "CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3""", +) + +entry( + index = 1154, + label = "CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3""", +) + +entry( + index = 1155, + label = "CH3-CHF + O2 <=> CH2:CHF + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + O2 <=> CH2:CHF + HO2""", +) + +entry( + index = 1156, + label = "CH3-CF2 + O2 <=> CH2:CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O2 <=> CH2:CF2 + HO2""", +) + +entry( + index = 1157, + label = "CH2F-CH2 + O2 <=> CH2:CHF + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + O2 <=> CH2:CHF + HO2""", +) + +entry( + index = 1158, + label = "CH2F-CHF + O2 <=> CHF:CHF[Z] + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + O2 <=> CHF:CHF[Z] + HO2""", +) + +entry( + index = 1159, + label = "CH2F-CF2 + O2 <=> CHF:CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + O2 <=> CHF:CF2 + HO2""", +) + +entry( + index = 1160, + label = "CHF2-CH2 + O2 <=> CH2:CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O2 <=> CH2:CF2 + HO2""", +) + +entry( + index = 1161, + label = "CHF2-CHF + O2 <=> CHF:CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + O2 <=> CHF:CF2 + HO2""", +) + +entry( + index = 1162, + label = "CHF2-CF2 + O2 <=> CF2:CF2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + O2 <=> CF2:CF2 + HO2""", +) + +entry( + index = 1163, + label = "CF3-CH2 + O2 => CF3 + CH2O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + O2 => CF3 + CH2O + O""", +) + +entry( + index = 1164, + label = "CF3-CHF + O2 => CF3 + CHF:O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O2 => CF3 + CHF:O + O""", +) + +entry( + index = 1165, + label = "CF3-CF2 + O2 => CF3 + CF2:O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2:O + O""", +) + +entry( + index = 1166, + label = "CH2F-CH2 + O <=> CH2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2CO + HF + H""", +) + +entry( + index = 1167, + label = "CHF2-CH2 + O <=> CHFCO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CHFCO + HF + H""", +) + +entry( + index = 1168, + label = "CF3-CH2 + O <=> CF2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CF2CO + HF + H""", +) + +entry( + index = 1169, + label = "CH3-CHF + O <=> CH2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CH2CO + HF + H""", +) + +entry( + index = 1170, + label = "CH2F-CHF + O <=> CHFCO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHFCO + HF + H""", +) + +entry( + index = 1171, + label = "CHF2-CHF + O <=> CF2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CF2CO + HF + H""", +) + +entry( + index = 1172, + label = "CF3-CHF + O => CF3 + CF:O + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O => CF3 + CF:O + H""", +) + +entry( + index = 1173, + label = "CH3-CF2 + O <=> CH2CO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CH2CO + HF + F""", +) + +entry( + index = 1174, + label = "CH2F-CF2 + O <=> CHFCO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CHFCO + HF + F""", +) + +entry( + index = 1175, + label = "CHF2-CF2 + O <=> CF2CO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2CO + HF + F""", +) + +entry( + index = 1176, + label = "CF3-CF2 + O => CF3 + CF:O + F", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O => CF3 + CF:O + F""", +) + +entry( + index = 1177, + label = "CH2F-CH2 + O <=> CH2O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2O + CH2F""", +) + +entry( + index = 1178, + label = "CHF2-CH2 + O <=> CH2O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", +) + +entry( + index = 1179, + label = "CF3-CH2 + O <=> CH2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CH2O + CF3""", +) + +entry( + index = 1180, + label = "CH3-CHF + O <=> CHF:O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CHF:O + CH3""", +) + +entry( + index = 1181, + label = "CH2F-CHF + O <=> CHF:O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHF:O + CH2F""", +) + +entry( + index = 1182, + label = "CHF2-CHF + O <=> CHF:O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CHF:O + CHF2""", +) + +entry( + index = 1183, + label = "CF3-CHF + O <=> CHF:O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O <=> CHF:O + CF3""", +) + +entry( + index = 1184, + label = "CH3-CF2 + O <=> CF2:O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CF2:O + CH3""", +) + +entry( + index = 1185, + label = "CH2F-CF2 + O <=> CF2:O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CF2:O + CH2F""", +) + +entry( + index = 1186, + label = "CHF2-CF2 + O <=> CF2:O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2:O + CHF2""", +) + +entry( + index = 1187, + label = "CF3-CF2 + O <=> CF2:O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O <=> CF2:O + CF3""", +) + +entry( + index = 1188, + label = "CH2F-CH2 + OH => CH2CO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + OH => CH2CO + HF + H2""", +) + +entry( + index = 1189, + label = "CHF2-CH2 + OH => CHFCO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + OH => CHFCO + HF + H2""", +) + +entry( + index = 1190, + label = "CF3-CH2 + OH => CF2CO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + OH => CF2CO + HF + H2""", +) + +entry( + index = 1191, + label = "CH3-CHF + OH => CH2CO + H2 + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + OH => CH2CO + H2 + HF""", +) + +entry( + index = 1192, + label = "CH2F-CHF + OH => CH2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + OH => CH2CO + HF + HF""", +) + +entry( + index = 1193, + label = "CHF2-CHF + OH => CHFCO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + OH => CHFCO + HF + HF""", +) + +entry( + index = 1194, + label = "CF3-CHF + OH => CF2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + OH => CF2CO + HF + HF""", +) + +entry( + index = 1195, + label = "CH3-CF2 + OH => CH2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + OH => CH2CO + HF + HF""", +) + +entry( + index = 1196, + label = "CH2F-CF2 + OH => CHFCO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + OH => CHFCO + HF + HF""", +) + +entry( + index = 1197, + label = "CHF2-CF2 + OH => CF2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + OH => CF2CO + HF + HF""", +) + +entry( + index = 1198, + label = "CF3-CF2 + OH => CF3 + CF:O + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + OH => CF3 + CF:O + HF""", +) + +entry( + index = 1199, + label = "CH2F-CH2 + OH <=> CH2:CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + OH <=> CH2:CHF + H2O""", +) + +entry( + index = 1200, + label = "CHF2-CH2 + OH <=> CH2:CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + OH <=> CH2:CF2 + H2O""", +) + +entry( + index = 1201, + label = "CH3-CHF + OH <=> CH2:CHF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + OH <=> CH2:CHF + H2O""", +) + +entry( + index = 1202, + label = "CH2F-CHF + OH <=> CHF:CHF[Z] + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + OH <=> CHF:CHF[Z] + H2O""", +) + +entry( + index = 1203, + label = "CHF2-CHF + OH <=> CHF:CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + OH <=> CHF:CF2 + H2O""", +) + +entry( + index = 1204, + label = "CH3-CF2 + OH <=> CH2:CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + OH <=> CH2:CF2 + H2O""", +) + +entry( + index = 1205, + label = "CH2F-CF2 + OH <=> CHF:CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + OH <=> CHF:CF2 + H2O""", +) + +entry( + index = 1206, + label = "CHF2-CF2 + OH <=> CF2:CF2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + OH <=> CF2:CF2 + H2O""", +) + +entry( + index = 1207, + label = "CH2F-CH2 + CH3 <=> CH2:CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + CH3 <=> CH2:CHF + CH4""", +) + +entry( + index = 1208, + label = "CHF2-CH2 + CH3 <=> CH2:CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + CH3 <=> CH2:CF2 + CH4""", +) + +entry( + index = 1209, + label = "CH3-CHF + CH3 <=> CH2:CHF + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + CH3 <=> CH2:CHF + CH4""", +) + +entry( + index = 1210, + label = "CH2F-CHF + CH3 <=> CHF:CHF[Z] + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + CH3 <=> CHF:CHF[Z] + CH4""", +) + +entry( + index = 1211, + label = "CHF2-CHF + CH3 <=> CHF:CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + CH3 <=> CHF:CF2 + CH4""", +) + +entry( + index = 1212, + label = "CH3-CF2 + CH3 <=> CH2:CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + CH3 <=> CH2:CF2 + CH4""", +) + +entry( + index = 1213, + label = "CH2F-CF2 + CH3 <=> CHF:CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + CH3 <=> CHF:CF2 + CH4""", +) + +entry( + index = 1214, + label = "CHF2-CF2 + CH3 <=> CF2:CF2 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + CH3 <=> CF2:CF2 + CH4""", +) + +entry( + index = 1215, + label = "CH3-CHF + HO2 => CH3 + CHF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + HO2 => CH3 + CHF:O + OH""", +) + +entry( + index = 1216, + label = "CH3-CF2 + HO2 => CH3 + CF2:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 => CH3 + CF2:O + OH""", +) + +entry( + index = 1217, + label = "CH2F-CH2 + HO2 => CH2F + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 => CH2F + CH2O + OH""", +) + +entry( + index = 1218, + label = "CH2F-CHF + HO2 => CH2F + CHF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 => CH2F + CHF:O + OH""", +) + +entry( + index = 1219, + label = "CH2F-CF2 + HO2 => CH2F + CF2:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 => CH2F + CF2:O + OH""", +) + +entry( + index = 1220, + label = "CHF2-CH2 + HO2 => CHF2 + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 => CHF2 + CH2O + OH""", +) + +entry( + index = 1221, + label = "CHF2-CHF + HO2 => CHF2 + CHF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 => CHF2 + CHF:O + OH""", +) + +entry( + index = 1222, + label = "CHF2-CF2 + HO2 => CHF2 + CF2:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 => CHF2 + CF2:O + OH""", +) + +entry( + index = 1223, + label = "CF3-CH2 + HO2 => CF3 + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 => CF3 + CH2O + OH""", +) + +entry( + index = 1224, + label = "CF3-CHF + HO2 => CF3 + CHF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + HO2 => CF3 + CHF:O + OH""", +) + +entry( + index = 1225, + label = "CF3-CF2 + HO2 => CF3 + CF2:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 => CF3 + CF2:O + OH""", +) + +entry( + index = 1226, + label = "CH3-CHF + HO2 <=> CH2:CHF + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + HO2 <=> CH2:CHF + H2O2""", +) + +entry( + index = 1227, + label = "CH3-CF2 + HO2 <=> CH2:CF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 <=> CH2:CF2 + H2O2""", +) + +entry( + index = 1228, + label = "CH2F-CH2 + HO2 <=> CH2:CHF + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 <=> CH2:CHF + H2O2""", +) + +entry( + index = 1229, + label = "CH2F-CHF + HO2 <=> CHF:CHF[Z] + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 <=> CHF:CHF[Z] + H2O2""", +) + +entry( + index = 1230, + label = "CH2F-CF2 + HO2 <=> CHF:CF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 <=> CHF:CF2 + H2O2""", +) + +entry( + index = 1231, + label = "CHF2-CH2 + HO2 <=> CH2:CF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 <=> CH2:CF2 + H2O2""", +) + +entry( + index = 1232, + label = "CHF2-CHF + HO2 <=> CHF:CF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 <=> CHF:CF2 + H2O2""", +) + +entry( + index = 1233, + label = "CHF2-CF2 + HO2 <=> CF2:CF2 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 <=> CF2:CF2 + H2O2""", +) + +entry( + index = 1234, + label = "CH3-CHF + HO2 <=> CH3-CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + HO2 <=> CH3-CH2F + O2""", +) + +entry( + index = 1235, + label = "CH3-CF2 + HO2 <=> CH3-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 <=> CH3-CHF2 + O2""", +) + +entry( + index = 1236, + label = "CH2F-CH2 + HO2 <=> CH3-CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 <=> CH3-CH2F + O2""", +) + +entry( + index = 1237, + label = "CH2F-CHF + HO2 <=> CH2F-CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 <=> CH2F-CH2F + O2""", +) + +entry( + index = 1238, + label = "CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2""", +) + +entry( + index = 1239, + label = "CHF2-CH2 + HO2 <=> CH3-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 <=> CH3-CHF2 + O2""", +) + +entry( + index = 1240, + label = "CHF2-CHF + HO2 <=> CH2F-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 <=> CH2F-CHF2 + O2""", +) + +entry( + index = 1241, + label = "CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2""", +) + +entry( + index = 1242, + label = "CF3-CH2 + HO2 <=> CH3-CF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 <=> CH3-CF3 + O2""", +) + +entry( + index = 1243, + label = "CF3-CHF + HO2 <=> CH2F-CF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + HO2 <=> CH2F-CF3 + O2""", +) + +entry( + index = 1244, + label = "CF3-CF2 + HO2 <=> CHF2-CF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 <=> CHF2-CF3 + O2""", +) + +entry( + index = 1245, + label = "CH3-CHF + CH2O <=> CH3-CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + CH2O <=> CH3-CH2F + HCO""", +) + +entry( + index = 1246, + label = "CH3-CF2 + CH2O <=> CH3-CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + CH2O <=> CH3-CHF2 + HCO""", +) + +entry( + index = 1247, + label = "CH2F-CH2 + CH2O <=> CH3-CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + CH2O <=> CH3-CH2F + HCO""", +) + +entry( + index = 1248, + label = "CH2F-CHF + CH2O <=> CH2F-CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + CH2O <=> CH2F-CH2F + HCO""", +) + +entry( + index = 1249, + label = "CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO""", +) + +entry( + index = 1250, + label = "CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO""", +) + +entry( + index = 1251, + label = "CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO""", +) + +entry( + index = 1252, + label = "CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO""", +) + +entry( + index = 1253, + label = "CF3-CH2 + CH2O <=> CH3-CF3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + CH2O <=> CH3-CF3 + HCO""", +) + +entry( + index = 1254, + label = "CF3-CHF + CH2O <=> CH2F-CF3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + CH2O <=> CH2F-CF3 + HCO""", +) + +entry( + index = 1255, + label = "CF3-CF2 + CH2O <=> CHF2-CF3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + CH2O <=> CHF2-CF3 + HCO""", +) + +entry( + index = 1256, + label = "CH2:CHF <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.2e+15,'cm^3/(mol*s)'), n=1, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CHF <=> C2H2 + HF""", +) + +entry( + index = 1257, + label = "CH2:CF2 <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CF2 <=> C2HF + HF""", +) + +entry( + index = 1258, + label = "CHF:CHF[Z] <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] <=> C2HF + HF""", +) + +entry( + index = 1259, + label = "CHF:CF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CF2 <=> C2F2 + HF""", +) + +entry( + index = 1260, + label = "CH2* + CHF <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CHF <=> C2H2 + HF""", +) + +entry( + index = 1261, + label = "CH2* + CF2 <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CF2 <=> C2HF + HF""", +) + +entry( + index = 1262, + label = "CHF + CHF <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CHF <=> C2HF + HF""", +) + +entry( + index = 1263, + label = "CHF + CF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", +) + +entry( + index = 1264, + label = "CH2* + CHF <=> CH2:CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CHF <=> CH2:CHF""", +) + +entry( + index = 1265, + label = "CH2* + CF2 <=> CH2:CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CF2 <=> CH2:CF2""", +) + +entry( + index = 1266, + label = "CHF + CHF <=> CHF:CHF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CHF[Z]""", +) + +entry( + index = 1267, + label = "CHF + CF2 <=> CHF:CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CF2 <=> CHF:CF2""", +) + +entry( + index = 1268, + label = "CH2* + CHF <=> CH2:CF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CHF <=> CH2:CF + H""", +) + +entry( + index = 1269, + label = "CH2* + CHF <=> CHF:CH[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CHF <=> CHF:CH[Z] + H""", +) + +entry( + index = 1270, + label = "CH2* + CF2 <=> CF2:CH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CF2 <=> CF2:CH + H""", +) + +entry( + index = 1271, + label = "CHF + CHF <=> CHF:CF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CF[Z] + H""", +) + +entry( + index = 1272, + label = "CHF + CF2 <=> CF2:CF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CF2 <=> CF2:CF + H""", +) + +entry( + index = 1273, + label = "CH2:CF + H <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + H <=> C2H2 + HF""", +) + +entry( + index = 1274, + label = "CHF:CH[Z] + H <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + H <=> C2H2 + HF""", +) + +entry( + index = 1275, + label = "CF2:CH + H <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CH + H <=> C2HF + HF""", +) + +entry( + index = 1276, + label = "CHF:CF[Z] + H <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + H <=> C2HF + HF""", +) + +entry( + index = 1277, + label = "CF2:CF + H <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + H <=> C2F2 + HF""", +) + +entry( + index = 1278, + label = "CH2:CF + H <=> CH2:CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + H <=> CH2:CHF""", +) + +entry( + index = 1279, + label = "CHF:CH[Z] + H <=> CH2:CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + H <=> CH2:CHF""", +) + +entry( + index = 1280, + label = "CF2:CH + H <=> CH2:CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CH + H <=> CH2:CF2""", +) + +entry( + index = 1281, + label = "CHF:CF[Z] + H <=> CHF:CHF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + H <=> CHF:CHF[Z]""", +) + +entry( + index = 1282, + label = "CF2:CF + H <=> CHF:CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + H <=> CHF:CF2""", +) + +entry( + index = 1283, + label = "CF2:CF2 <=> CF2 + CF2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CF2:CF2 <=> CF2 + CF2""", +) + +entry( + index = 1284, + label = "CH2:CHF + H <=> CH2F-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH2F-CH2""", +) + +entry( + index = 1285, + label = "CH2:CHF + H <=> CH3-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH3-CHF""", +) + +entry( + index = 1286, + label = "CH2:CF2 + H <=> CHF2-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CHF2-CH2""", +) + +entry( + index = 1287, + label = "CH2:CF2 + H <=> CH3-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CH3-CF2""", +) + +entry( + index = 1288, + label = "CHF:CHF[Z] + H <=> CH2F-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + H <=> CH2F-CHF""", +) + +entry( + index = 1289, + label = "CHF:CF2 + H <=> CHF2-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CHF2-CHF""", +) + +entry( + index = 1290, + label = "CHF:CF2 + H <=> CH2F-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CH2F-CF2""", +) + +entry( + index = 1291, + label = "CF2:CF2 + H <=> CHF2-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF2:CF2 + H <=> CHF2-CF2""", +) + +entry( + index = 1292, + label = "CH2:CHF + H <=> CHF:CH[Z] + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CHF:CH[Z] + H2""", +) + +entry( + index = 1293, + label = "CH2:CHF + H <=> CH2:CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH2:CF + H2""", +) + +entry( + index = 1294, + label = "CH2:CF2 + H <=> CF2:CH + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(670000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CF2:CH + H2""", +) + +entry( + index = 1295, + label = "CHF:CHF[Z] + H <=> CHF:CF[Z] + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + H <=> CHF:CF[Z] + H2""", +) + +entry( + index = 1296, + label = "CHF:CF2 + H <=> CF2:CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CF2:CF + H2""", +) + +entry( + index = 1297, + label = "C2H4 + F <=> CH2:CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.52e+14,'cm^3/(mol*s)'), n=0, Ea=(1198,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + F <=> CH2:CHF + H""", +) + +entry( + index = 1298, + label = "CH2:CHF + F <=> CH2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CH2:CF2 + H""", +) + +entry( + index = 1299, + label = "CH2:CHF + F <=> CHF:CHF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CHF:CHF[Z] + H""", +) + +entry( + index = 1300, + label = "CHF:CHF[Z] + F <=> CHF:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + F <=> CHF:CF2 + H""", +) + +entry( + index = 1301, + label = "CHF:CF2 + F <=> CF2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + F <=> CF2:CF2 + H""", +) + +entry( + index = 1302, + label = "CH2:CHF + O <=> CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH2F + HCO""", +) + +entry( + index = 1303, + label = "CHF:CHF[Z] + O <=> CH2F + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + O <=> CH2F + CF:O""", +) + +entry( + index = 1304, + label = "CH2:CF2 + O <=> CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF2 + O <=> CHF2 + HCO""", +) + +entry( + index = 1305, + label = "CHF:CF2 + O <=> CHF2 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF2 + CF:O""", +) + +entry( + index = 1306, + label = "CHF:CF2 + O <=> CF2 + CHF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CF2 + CHF:O""", +) + +entry( + index = 1307, + label = "CHF:CF2 + O <=> CHF + CF2:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF + CF2:O""", +) + +entry( + index = 1308, + label = "CF2:CF2 + O <=> CF2 + CF2:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF2 + O <=> CF2 + CF2:O""", +) + +entry( + index = 1309, + label = "CH2:CHF + O <=> CH3 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH3 + CF:O""", +) + +entry( + index = 1310, + label = "CH2:CHF + OH <=> CHF:CH[Z] + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + OH <=> CHF:CH[Z] + H2O""", +) + +entry( + index = 1311, + label = "CH2:CHF + OH <=> CH2:CF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + OH <=> CH2:CF + H2O""", +) + +entry( + index = 1312, + label = "CHF:CHF[Z] + OH <=> CHF:CF[Z] + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + OH <=> CHF:CF[Z] + H2O""", +) + +entry( + index = 1313, + label = "CH2:CF2 + OH <=> CF2:CH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF2 + OH <=> CF2:CH + H2O""", +) + +entry( + index = 1314, + label = "CHF:CF2 + OH <=> CF2:CF + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CF2:CF + H2O""", +) + +entry( + index = 1315, + label = "CHF:CF2 + OH <=> CF2:O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CF2:O + CH2F""", +) + +entry( + index = 1316, + label = "CHF:CF2 + OH <=> CHF:O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CHF:O + CHF2""", +) + +entry( + index = 1317, + label = "CH2:CF + O2 <=> CH2O + CF:O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2:CF + O2 <=> CH2O + CF:O""", +) + +entry( + index = 1318, + label = "CHF:CH[Z] + O2 <=> CHF:O + HCO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + O2 <=> CHF:O + HCO""", +) + +entry( + index = 1319, + label = "CHF:CF[Z] + O2 <=> CHF:O + CF:O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + O2 <=> CHF:O + CF:O""", +) + +entry( + index = 1320, + label = "CF2:CH + O2 <=> CF2:O + HCO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF2:CH + O2 <=> CF2:O + HCO""", +) + +entry( + index = 1321, + label = "CF2:CF + O2 <=> CF2:O + CF:O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF2:CF + O2 <=> CF2:O + CF:O""", +) + +entry( + index = 1322, + label = "CH2:CF + O <=> CH2CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + O <=> CH2CO + F""", +) + +entry( + index = 1323, + label = "CHF:CH[Z] + O <=> CHFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + O <=> CHFCO + H""", +) + +entry( + index = 1324, + label = "CHF:CF[Z] + O <=> CHFCO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + O <=> CHFCO + F""", +) + +entry( + index = 1325, + label = "CF2:CH + O <=> CF2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CH + O <=> CF2CO + H""", +) + +entry( + index = 1326, + label = "CF2:CF + O <=> CF2CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + O <=> CF2CO + F""", +) + +entry( + index = 1327, + label = "CH2:CF + OH <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH2CO + HF""", +) + +entry( + index = 1328, + label = "CHF:CH[Z] + OH <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2CO + HF""", +) + +entry( + index = 1329, + label = "CHF:CF[Z] + OH <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CHFCO + HF""", +) + +entry( + index = 1330, + label = "CF2:CF + OH <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CF2CO + HF""", +) + +entry( + index = 1331, + label = "CH2:CF + OH <=> CH3 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH3 + CF:O""", +) + +entry( + index = 1332, + label = "CHF:CH[Z] + OH <=> CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2F + HCO""", +) + +entry( + index = 1333, + label = "CHF:CF[Z] + OH <=> CH2F + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CH2F + CF:O""", +) + +entry( + index = 1334, + label = "CF2:CF + OH <=> CHF2 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CHF2 + CF:O""", +) + +entry( + index = 1335, + label = "C2HF + H <=> CH2:CF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2HF + H <=> CH2:CF""", +) + +entry( + index = 1336, + label = "C2HF + H <=> CHF:CH[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2HF + H <=> CHF:CH[Z]""", +) + +entry( + index = 1337, + label = "C2F2 + H <=> CHF:CF[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2F2 + H <=> CHF:CF[Z]""", +) + +entry( + index = 1338, + label = "C2HF + O <=> CFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + O <=> CFCO + H""", +) + +entry( + index = 1339, + label = "C2F2 + O <=> CFCO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2F2 + O <=> CFCO + F""", +) + +entry( + index = 1340, + label = "C2HF + OH <=> CHFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + OH <=> CHFCO + H""", +) + +entry( + index = 1341, + label = "C2HF + OH <=> CH2F + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + OH <=> CH2F + CO""", +) + +entry( + index = 1342, + label = "C2HF + OH <=> HCCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + OH <=> HCCO + HF""", +) + +entry( + index = 1343, + label = "C2F2 + OH <=> CF2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2F2 + OH <=> CF2CO + H""", +) + +entry( + index = 1344, + label = "C2F2 + OH <=> CFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2F2 + OH <=> CFCO + HF""", +) + +entry( + index = 1345, + label = "CH2F + CH2 <=> CH2:CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2 <=> CH2:CHF + H""", +) + +entry( + index = 1346, + label = "CH2F + CH2 <=> C2H4 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2 <=> C2H4 + F""", +) + +entry( + index = 1347, + label = "CHF2 + CH2 <=> CH2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CF2 + H""", +) + +entry( + index = 1348, + label = "CHF2 + CH2 <=> CH2:CHF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CHF + F""", +) + +entry( + index = 1349, + label = "CF3 + CH2 <=> CH2:CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CH2 <=> CH2:CF2 + F""", +) + +entry( + index = 1350, + label = "CH2F + CH2* <=> CH2:CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2* <=> CH2:CHF + H""", +) + +entry( + index = 1351, + label = "CH2F + CH2* <=> C2H4 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2* <=> C2H4 + F""", +) + +entry( + index = 1352, + label = "CHF2 + CH2* <=> CH2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2* <=> CH2:CF2 + H""", +) + +entry( + index = 1353, + label = "CHF2 + CH2* <=> CH2:CHF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2* <=> CH2:CHF + F""", +) + +entry( + index = 1354, + label = "CF3 + CH2* <=> CH2:CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CH2* <=> CH2:CF2 + F""", +) + +entry( + index = 1355, + label = "CH3 + CHF <=> CH2:CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF <=> CH2:CHF + H""", +) + +entry( + index = 1356, + label = "CH2F + CHF <=> CHF:CHF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF <=> CHF:CHF[Z] + H""", +) + +entry( + index = 1357, + label = "CH2F + CHF <=> CH2:CHF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF <=> CH2:CHF + F""", +) + +entry( + index = 1358, + label = "CHF2 + CHF <=> CHF:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CF2 + H""", +) + +entry( + index = 1359, + label = "CHF2 + CHF <=> CHF:CHF[Z] + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CHF[Z] + F""", +) + +entry( + index = 1360, + label = "CF3 + CHF <=> CHF:CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CHF <=> CHF:CF2 + F""", +) + +entry( + index = 1361, + label = "CH3 + CF2 <=> CH2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CF2 <=> CH2:CF2 + H""", +) + +entry( + index = 1362, + label = "CH2F + CF2 <=> CH2:CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CH2:CF2 + F""", +) + +entry( + index = 1363, + label = "CHF2 + CF2 <=> CF2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CF2:CF2 + H""", +) + +entry( + index = 1364, + label = "CHF2 + CF2 <=> CHF:CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CHF:CF2 + F""", +) + +entry( + index = 1365, + label = "CHFCO + H <=> CH2F + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCO + H <=> CH2F + CO""", +) + +entry( + index = 1366, + label = "CHFCO + H <=> CFCO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCO + H <=> CFCO + H2""", +) + +entry( + index = 1367, + label = "CHFCO + O <=> CHF:O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCO + O <=> CHF:O + CO""", +) + +entry( + index = 1368, + label = "CF2CO + O <=> CF2:O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2CO + O <=> CF2:O + CO""", +) + +entry( + index = 1369, + label = "CHFCO + OH <=> CFCO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCO + OH <=> CFCO + H2O""", +) + +entry( + index = 1370, + label = "CFCO + H <=> CHF + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFCO + H <=> CHF + CO""", +) + +entry( + index = 1371, + label = "CFCO + O <=> CF:O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFCO + O <=> CF:O + CO""", +) + +entry( + index = 1372, + label = "HCCO + F <=> CHF + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + F <=> CHF + CO""", +) + +entry( + index = 1373, + label = "CFCO + F <=> CF2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFCO + F <=> CF2 + CO""", +) + +entry( + index = 1374, + label = "CH4 + F <=> CH3 + HF", + degeneracy = 1.0, + allow_max_rate_violation=True, + kinetics = Arrhenius(A=(1.33e+14,'cm^3/(mol*s)'), n=0.5, Ea=(700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + F <=> CH3 + HF""", +) + +entry( + index = 1375, + label = "CH3F + F <=> CH2F + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.35e+14,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + F <=> CH2F + HF""", +) + +entry( + index = 1376, + label = "CH2F2 + F <=> CHF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(1850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + F <=> CHF2 + HF""", +) + +entry( + index = 1377, + label = "CHF3 + F <=> CF3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + F <=> CF3 + HF""", +) + +entry( + index = 1378, + label = "CH3OH + F <=> CH3O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.62e+09,'cm^3/(mol*s)'), n=1.44, Ea=(-205,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + F <=> CH3O + HF""", +) + +entry( + index = 1379, + label = "CH3OH + F <=> CH2OH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.62e+07,'cm^3/(mol*s)'), n=1.97, Ea=(-300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3OH + F <=> CH2OH + HF""", +) + +entry( + index = 1380, + label = "CH2O + F <=> HCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + F <=> HCO + HF""", +) + +entry( + index = 1381, + label = "CHF:O + F <=> CF:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:O + F <=> CF:O + HF""", +) + +entry( + index = 1382, + label = "CH3O + F <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + F <=> CH2O + HF""", +) + +entry( + index = 1383, + label = "HCO + F <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + F <=> CO + HF""", +) + +entry( + index = 1384, + label = "C2H6 + F <=> C2H5 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H6 + F <=> C2H5 + HF""", +) + +entry( + index = 1385, + label = "CH3-CH2F + F <=> CH2F-CH2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + F <=> CH2F-CH2 + HF""", +) + +entry( + index = 1386, + label = "CH3-CHF2 + F <=> CHF2-CH2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CHF2-CH2 + HF""", +) + +entry( + index = 1387, + label = "CH3-CF3 + F <=> CF3-CH2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + F <=> CF3-CH2 + HF""", +) + +entry( + index = 1388, + label = "CH3-CH2F + F <=> CH3-CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + F <=> CH3-CHF + HF""", +) + +entry( + index = 1389, + label = "CH2F-CH2F + F <=> CH2F-CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + F <=> CH2F-CHF + HF""", +) + +entry( + index = 1390, + label = "CH2F-CHF2 + F <=> CHF2-CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + F <=> CHF2-CHF + HF""", +) + +entry( + index = 1391, + label = "CH2F-CF3 + F <=> CF3-CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + F <=> CF3-CHF + HF""", +) + +entry( + index = 1392, + label = "CH3-CHF2 + F <=> CH3-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CH3-CF2 + HF""", +) + +entry( + index = 1393, + label = "CH2F-CHF2 + F <=> CH2F-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + F <=> CH2F-CF2 + HF""", +) + +entry( + index = 1394, + label = "CHF2-CHF2 + F <=> CHF2-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + F <=> CHF2-CF2 + HF""", +) + +entry( + index = 1395, + label = "CHF2-CF3 + F <=> CF3-CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + F <=> CF3-CF2 + HF""", +) + +entry( + index = 1396, + label = "C2H4 + F <=> C2H3 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + F <=> C2H3 + HF""", +) + +entry( + index = 1397, + label = "CF2:CF2 + F <=> CF3 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF2 + F <=> CF3 + CF2""", +) + +entry( + index = 1398, + label = "C2H2 + F <=> C2H + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+13,'cm^3/(mol*s)'), n=0, Ea=(19700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + F <=> C2H + HF""", +) + +entry( + index = 1399, + label = "C2H3 + F <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + F <=> C2H2 + HF""", +) + +entry( + index = 1400, + label = "CHF:CF[Z] + F <=> CHF + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + F <=> CHF + CF2""", +) + +entry( + index = 1401, + label = "CF2:CF + F <=> CF2 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + F <=> CF2 + CF2""", +) + +entry( + index = 1402, + label = "CF3CO <=> CF3 + CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), + shortDesc = """The chemkin file reaction is CF3CO <=> CF3 + CO""", +) + +entry( + index = 1403, + label = "CF3CHO + H <=> CF3CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + H <=> CF3CO + H2""", +) + +entry( + index = 1404, + label = "CF3CHO + OH <=> CF3CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + OH <=> CF3CO + H2O""", +) + +entry( + index = 1405, + label = "CF3CHO + O <=> CF3CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + O <=> CF3CO + OH""", +) + +entry( + index = 1406, + label = "CF3CHO + CH3 <=> CF3CO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + CH3 <=> CF3CO + CH4""", +) + +entry( + index = 1407, + label = "CF3CHO + CF3 <=> CHF3 + CF3CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + CF3 <=> CHF3 + CF3CO""", +) + +entry( + index = 1408, + label = "CF3CHO <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3CHO <=> CF2CO + HF""", +) + +entry( + index = 1409, + label = "CF3CHO + F <=> CF3CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + F <=> CF3CO + HF""", +) + +entry( + index = 1410, + label = "CF3CHO <=> CF3 + HCO", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3CHO <=> CF3 + HCO""", +) + +entry( + index = 1411, + label = "CF3COF + H <=> CF3CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COF + H <=> CF3CO + HF""", +) + +entry( + index = 1412, + label = "CF3COF <=> CF3 + CF:O", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3COF <=> CF3 + CF:O""", +) + +entry( + index = 1413, + label = "CF3COF + CF3 <=> CF3CO + CF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COF + CF3 <=> CF3CO + CF4""", +) + +entry( + index = 1414, + label = "CF3COF + CF3-CF2 <=> CF3CO + CF3-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COF + CF3-CF2 <=> CF3CO + CF3-CF3""", +) + +entry( + index = 1415, + label = "CF3-CF3 + CF3 <=> CF4 + CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF3 + CF3 <=> CF4 + CF3-CF2""", +) + +entry( + index = 1416, + label = "CF3CO + F <=> CF3 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CO + F <=> CF3 + CF:O""", +) + +entry( + index = 1417, + label = "CF3CO + F <=> CF4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CO + F <=> CF4 + CO""", +) + +entry( + index = 1418, + label = "CF3 <=> CF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF3 <=> CF2 + F""", +) + +entry( + index = 1419, + label = "CF3-CF2 <=> CF2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", +) + +entry( + index = 1420, + label = "CF4 + CH3 <=> CH3F + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(96400,'cm^3/(mol*s)'), n=2.41, Ea=(26130,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + CH3 <=> CH3F + CF3""", +) + +entry( + index = 1421, + label = "CF3-CF2 + F <=> CF3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", +) + +entry( + index = 1422, + label = "CF3O + CO <=> CO2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", +) + +entry( + index = 1423, + label = "CF:O + CF2 <=> CF3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CF2 <=> CF3 + CO""", +) + +entry( + index = 1424, + label = "CF + CF <=> C2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + CF <=> C2F2""", +) + +entry( + index = 1425, + label = "CF2:CF2 + F <=> CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF2 + F <=> CF3-CF2""", +) + +entry( + index = 1426, + label = "F + F <=> F2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.68e+10,'cm^6/(mol^2*s)'), n=1, Ea=(6339,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is F + F <=> F2""", +) + +entry( + index = 1427, + label = "F2 + H <=> F + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.9e+09,'cm^3/(mol*s)'), n=1.4, Ea=(1330,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is F2 + H <=> F + HF""", +) + +entry( + index = 1428, + label = "F2 + CF3 <=> CF4 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is F2 + CF3 <=> CF4 + F""", +) + +entry( + index = 1429, + label = "CH3 + F2 <=> CH3F + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + F2 <=> CH3F + F""", +) + +entry( + index = 1430, + label = "CF2 + F2 <=> CF3 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + F2 <=> CF3 + F""", +) + +entry( + index = 1431, + label = "CF:O + F2 <=> CF2:O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + F2 <=> CF2:O + F""", +) + +entry( + index = 1432, + label = "H2 + F2 <=> HF + F + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2 + F2 <=> HF + F + H""", +) + +entry( + index = 1433, + label = "F2 + CO <=> CF:O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is F2 + CO <=> CF:O + F""", +) + +entry( + index = 1434, + label = "C + F2 <=> CF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C + F2 <=> CF + F""", +) + +entry( + index = 1435, + label = "CF + F2 <=> CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + F2 <=> CF2 + F""", +) + +entry( + index = 1436, + label = "C2H4 + F2 <=> CH2F-CH2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+10,'cm^3/(mol*s)'), n=0, Ea=(4590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + F2 <=> CH2F-CH2 + F""", +) + +entry( + index = 1437, + label = "CH4 + F2 <=> CH3 + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + F2 <=> CH3 + HF + F""", +) + +entry( + index = 1438, + label = "OH + F2 <=> HF + F + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OH + F2 <=> HF + F + O""", +) + +entry( + index = 1439, + label = "CF3CHCH2 + OH <=> CF3COCH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CF3COCH3 + H""", +) + +entry( + index = 1440, + label = "CF3CHCH2 + H <=> C2H4 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + H <=> C2H4 + CF3""", +) + +entry( + index = 1441, + label = "CF3CHCH2 + H <=> CF3CCH2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + H <=> CF3CCH2 + H2""", +) + +entry( + index = 1442, + label = "CF3CHCH2 + O <=> CH3CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + O <=> CH3CO + CF3""", +) + +entry( + index = 1443, + label = "CF3CHCH2 + OH <=> CH3CHO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CH3CHO + CF3""", +) + +entry( + index = 1444, + label = "CF3CHCH2 + CH3 <=> C3H6 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + CH3 <=> C3H6 + CF3""", +) + +entry( + index = 1445, + label = "CF3CCH + H <=> CF3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + H <=> CF3CCH2""", +) + +entry( + index = 1446, + label = "CF3CCH2 <=> C2H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 <=> C2H2 + CF3""", +) + +entry( + index = 1447, + label = "CF3CCH2 + O2 <=> CF3CCH + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + O2 <=> CF3CCH + HO2""", +) + +entry( + index = 1448, + label = "CF3CCH2 + H <=> C2H3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + H <=> C2H3 + CF3""", +) + +entry( + index = 1449, + label = "CF3CCH2 + O <=> CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + O <=> CH2CO + CF3""", +) + +entry( + index = 1450, + label = "CF3CCH2 + O <=> CF3CCH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + O <=> CF3CCH + OH""", +) + +entry( + index = 1451, + label = "CF3CCH2 + OH <=> CH2CO + CF3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + OH <=> CH2CO + CF3 + H""", +) + +entry( + index = 1452, + label = "CF3CCH2 + OH <=> CF3CCH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + OH <=> CF3CCH + H2O""", +) + +entry( + index = 1453, + label = "CF3CCH2 + CH3 <=> CH3CCH2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + CH3 <=> CH3CCH2 + CF3""", +) + +entry( + index = 1454, + label = "CF3CCH + H <=> C2H2 + CF3", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.72e+12,'cm^3/(mol*s)'), n=1.74, Ea=(7700,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF3CCH + H <=> C2H2 + CF3""", + allow_max_rate_violation=True, +) + +entry( + index = 1455, + label = "CF3CCH + O <=> HCCO + CF3", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(2010,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF3CCH + O <=> HCCO + CF3""", +) + +entry( + index = 1456, + label = "CF3CCH + OH <=> CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + OH <=> CH2CO + CF3""", +) + +entry( + index = 1457, + label = "CF3CCH + CH3 <=> pC3H4 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + CH3 <=> pC3H4 + CF3""", +) + +entry( + index = 1458, + label = "CH3CO + CF3 <=> CF3COCH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + CF3 <=> CF3COCH3""", +) + +entry( + index = 1459, + label = "CF3COCH3 + H <=> CH2CO + H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COCH3 + H <=> CH2CO + H2 + CF3""", +) + +entry( + index = 1460, + label = "CF3COCH3 + OH <=> CH2CO + H2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COCH3 + OH <=> CH2CO + H2O + CF3""", +) + +entry( + index = 1461, + label = "CF3COCH3 + F <=> HF + CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COCH3 + F <=> HF + CH2CO + CF3""", +) + +entry( + index = 1462, + label = "CF3CCH + F <=> CF3 + C2HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + F <=> CF3 + C2HF""", +) + +entry( + index = 1463, + label = "C3H8 + F <=> nC3H7 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + F <=> nC3H7 + HF""", +) + +entry( + index = 1464, + label = "C3H8 + F <=> iC3H7 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + F <=> iC3H7 + HF""", +) + +entry( + index = 1465, + label = "C3H8 + CF3 <=> nC3H7 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + CF3 <=> nC3H7 + CHF3""", +) + +entry( + index = 1466, + label = "C3H8 + CF3 <=> iC3H7 + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + CF3 <=> iC3H7 + CHF3""", +) + +entry( + index = 1467, + label = "C3H8 + CF3-CF2 <=> nC3H7 + CHF2-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + CF3-CF2 <=> nC3H7 + CHF2-CF3""", +) + +entry( + index = 1468, + label = "C3H8 + CF3-CF2 <=> iC3H7 + CHF2-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H8 + CF3-CF2 <=> iC3H7 + CHF2-CF3""", +) + +entry( + index = 1469, + label = "C2H5OH + F <=> CH3CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + F <=> CH3CH2O + HF""", +) + +entry( + index = 1470, + label = "C2H5OH + F <=> CH3CHOH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + F <=> CH3CHOH + HF""", +) + +entry( + index = 1471, + label = "C2H5OH + F <=> C2H4OH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + F <=> C2H4OH + HF""", +) + +entry( + index = 1472, + label = "C2H5OH + CF3 <=> CH3CHOH + CHF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5OH + CF3 <=> CH3CHOH + CHF3""", +) + +entry( + index = 1473, + label = "C4H10 + F <=> pC4H9 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.89e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + F <=> pC4H9 + HF""", +) + +entry( + index = 1474, + label = "C4H10 + F <=> sC4H9 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.68e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H10 + F <=> sC4H9 + HF""", +) + +entry( + index = 1475, + label = "iC4H10 + F <=> iC4H9 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.07e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + F <=> iC4H9 + HF""", +) + +entry( + index = 1476, + label = "iC4H10 + F <=> tC4H9 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.75e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H10 + F <=> tC4H9 + HF""", +) + +entry( + index = 1477, + label = "CH2:CF + CF3 <=> CH2CFCF3", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.812e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.526e+18,'cm^6/(mol^2*s)'), n=-14.527, Ea=(9004,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2:CF + CF3 <=> CH2CFCF3""", +) + +entry( + index = 1478, + label = "CH2CFCF3 <=> CF3CCH + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.568e+10,'s^-1'), n=1.209, Ea=(79606,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.663e+47,'cm^3/(mol*s)'), n=-15.43, Ea=(88107,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2CFCF3 <=> CF3CCH + HF""", +) + +entry( + index = 1479, + label = "CH2:CF + CF3 <=> CF3CCH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.18e+13,'cm^3/(mol*s)'), n=0, Ea=(5880,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + CF3 <=> CF3CCH + HF""", +) + +entry( + index = 1480, + label = "CH2CFCF3 + H <=> E-CHCFCF3 + H2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.197e+14,'cm^3/(mol*s)'), n=0, Ea=(20230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.188e+13,'cm^3/(mol*s)'), n=0, Ea=(21367,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2CFCF3 + H <=> E-CHCFCF3 + H2""", +) + +entry( + index = 1481, + label = "CH2CFCF3 + F <=> E-CHCFCF3 + HF", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.363e+13,'cm^3/(mol*s)'), n=0, Ea=(3498,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.319e+13,'cm^3/(mol*s)'), n=0, Ea=(4207,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2CFCF3 + F <=> E-CHCFCF3 + HF""", +) + +entry( + index = 1482, + label = "CH2CFCF3 + CH3 <=> E-CHCFCF3 + CH4", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.898e+13,'cm^3/(mol*s)'), n=0, Ea=(20905,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.078e+12,'cm^3/(mol*s)'), n=0, Ea=(21617,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2CFCF3 + CH3 <=> E-CHCFCF3 + CH4""", +) + +entry( + index = 1483, + label = "CH2CFCF3 + CF3 <=> E-CHCFCF3 + CHF3", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.181e+12,'cm^3/(mol*s)'), n=0, Ea=(18063,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.041e+12,'cm^3/(mol*s)'), n=0, Ea=(18285,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2CFCF3 + CF3 <=> E-CHCFCF3 + CHF3""", +) + +entry( + index = 1484, + label = "CH2CFCF3 + O <=> E-CHCFCF3 + OH", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.204e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8959,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.204e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8959,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> E-CHCFCF3 + OH""", +) + +entry( + index = 1485, + label = "CH2CFCF3 + OH <=> E-CHCFCF3 + H2O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(9.835e+13,'cm^3/(mol*s)'), n=0, Ea=(9357,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.651e+13,'cm^3/(mol*s)'), n=0, Ea=(10897,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> E-CHCFCF3 + H2O""", +) + +entry( + index = 1486, + label = "CH2CFCF3 + O2 <=> E-CHCFCF3 + HO2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.58e+13,'cm^3/(mol*s)'), n=0, Ea=(60010,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.58e+13,'cm^3/(mol*s)'), n=0, Ea=(60010,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2CFCF3 + O2 <=> E-CHCFCF3 + HO2""", +) + +# entry( +# index = 1487, +# label = "Z-CHCFCF3 <=> E-CHCFCF3", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(6.552e+09,'s^-1'), n=-0.654, Ea=(129,'cal/mol'), T0=(1,'K')), +# shortDesc = """The chemkin file reaction is Z-CHCFCF3 <=> E-CHCFCF3""", +# ) + +entry( + index = 1488, + label = "E-CHCFCF3 <=> F + CF3CCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.404e+10,'s^-1'), n=0, Ea=(36700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is Z-CHCFCF3 <=> F + CF3CCH""", + longDesc = "Z-CHCFCF3 changed to E-CHCFCF3", +) + +entry( + index = 1489, + label = "E-CHCFCF3 <=> C2HF + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.246e+10,'s^-1'), n=0, Ea=(38356,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is E-CHCFCF3 <=> C2HF + CF3""", +) + +entry( + index = 1490, + label = "E-CHCFCF3 + O <=> CHOCFCF3", + degeneracy = 1.0, + duplicate = True, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.581e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.775e+31,'cm^6/(mol^2*s)'), n=-17.096, Ea=(9613,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is E-CHCFCF3 + O <=> CHOCFCF3""", +) + +entry( + index = 1491, + label = "E-CHCFCF3 + O <=> CHOCFCF3", + degeneracy = 1.0, + duplicate = True, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.581e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.955e+31,'cm^6/(mol^2*s)'), n=-17.107, Ea=(9405,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is Z-CHCFCF3 + O <=> CHOCFCF3""", + longDesc = "Z-CHCFCF3 changed to E-CHCFCF3", +) + +entry( + index = 1492, + label = "CH2CFCF3 + H <=> CH3CFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.635e+12,'cm^3/(mol*s)'), n=0, Ea=(588,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + H <=> CH3CFCF3""", +) + +entry( + index = 1493, + label = "CH3CFCF3 + O <=> CH3COFCF3", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.704e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.389e+39,'cm^6/(mol^2*s)'), n=-19.805, Ea=(12618,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH3CFCF3 + O <=> CH3COFCF3""", +) + +entry( + index = 1494, + label = "CH3COFCF3 <=> CH3 + CF3COF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.128e+07,'s^-1'), n=0, Ea=(5919,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3COFCF3 <=> CH3 + CF3COF""", +) + +entry( + index = 1495, + label = "CH3COFCF3 <=> CF3 + CH3COF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.982e+09,'s^-1'), n=0, Ea=(4542,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3COFCF3 <=> CF3 + CH3COF""", +) + +entry( + index = 1496, + label = "CH3CFCF3 + O <=> CH3 + CF3COF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.36e+11,'cm^3/(mol*s)'), n=-0.38, Ea=(1517,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CFCF3 + O <=> CH3 + CF3COF""", +) + +entry( + index = 1497, + label = "CH3CFCF3 + O <=> CF3 + CH3COF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.22e+15,'cm^3/(mol*s)'), n=-0.568, Ea=(1637,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CFCF3 + O <=> CF3 + CH3COF""", +) + +entry( + index = 1498, + label = "CH2CFCF3 + H <=> CH2CHFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.154e+09,'cm^3/(mol*s)'), n=0, Ea=(128,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + H <=> CH2CHFCF3""", +) + +entry( + index = 1499, + label = "CH3CFCF3 <=> CH2CHFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.465e+11,'s^-1'), n=0, Ea=(44130,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CFCF3 <=> CH2CHFCF3""", +) + +entry( + index = 1500, + label = "CH2CHFCF3 <=> CH2:CHF + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.68e+12,'s^-1'), n=0, Ea=(29473,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHFCF3 <=> CH2:CHF + CF3""", +) + +entry( + index = 1501, + label = "CH2CFCF3 + H <=> CH2:CHF + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.142e+10,'cm^3/(mol*s)'), n=0.71, Ea=(4841,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + H <=> CH2:CHF + CF3""", +) + +entry( + index = 1502, + label = "CH2CFCF3 + O <=> CH2OCFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.692e+07,'cm^3/(mol*s)'), n=1.64, Ea=(977,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CH2OCFCF3""", +) + +entry( + index = 1503, + label = "CH2CFCF3 + O <=> CHOCFCF3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.761e+06,'cm^3/(mol*s)'), n=1.892, Ea=(1450,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CHOCFCF3 + H""", +) + +entry( + index = 1504, + label = "CH2OCFCF3 <=> CHOCFCF3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.025e+09,'s^-1'), n=1.524, Ea=(16656,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCFCF3 <=> CHOCFCF3 + H""", +) + +entry( + index = 1505, + label = "CF3CFCO + H <=> CHOCFCF3", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.359e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.595e+15,'cm^6/(mol^2*s)'), n=-13.955, Ea=(4591,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CF3CFCO + H <=> CHOCFCF3""", +) + +entry( + index = 1506, + label = "CF3CFCO <=> CF3CF + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.037e+08,'s^-1'), n=0, Ea=(6462,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CFCO <=> CF3CF + CO""", +) + +entry( + index = 1507, + label = "CF3CF <=> CF2:CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.731e+10,'s^-1'), n=0.827, Ea=(35644,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CF <=> CF2:CF2""", +) + +entry( + index = 1508, + label = "CH2CFCF3 + O <=> CH2COFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(341500,'cm^3/(mol*s)'), n=2.187, Ea=(304,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CH2COFCF3""", +) + +entry( + index = 1509, + label = "CH2COFCF3 <=> CH2COF + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.293e+13,'s^-1'), n=0.281, Ea=(5580,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2COFCF3 <=> CH2COF + CF3""", +) + +entry( + index = 1510, + label = "CH2COFCF3 <=> CF3COF + CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.616e+11,'s^-1'), n=1.132, Ea=(18465,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2COFCF3 <=> CF3COF + CH2""", +) + +entry( + index = 1511, + label = "CH2CFCF3 + O <=> CH2COF + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.886e+11,'cm^3/(mol*s)'), n=0.293, Ea=(1843,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CH2COF + CF3""", +) + +entry( + index = 1512, + label = "CH2CFCF3 + O <=> CF3COF + CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.057e+13,'cm^3/(mol*s)'), n=0, Ea=(5295,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CF3COF + CH2""", +) + +entry( + index = 1513, + label = "CH2CFCF3 + OH <=> CH2OHCFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.235e+08,'cm^3/(mol*s)'), n=0, Ea=(5078,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH2OHCFCF3""", +) + +entry( + index = 1514, + label = "CH2CFCF3 + OH <=> CH2OCHFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(41330,'cm^3/(mol*s)'), n=0.152, Ea=(14462,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH2OCHFCF3""", +) + +entry( + index = 1515, + label = "CH2CFCF3 + OH <=> CHOHCHFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.475e+07,'cm^3/(mol*s)'), n=0, Ea=(20964,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CHOHCHFCF3""", +) + +entry( + index = 1516, + label = "CH2OHCFCF3 <=> CH2OCHFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.248e+06,'s^-1'), n=0.992, Ea=(2041,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OHCFCF3 <=> CH2OCHFCF3""", +) + +entry( + index = 1517, + label = "CH2OHCFCF3 <=> CHOHCHFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.245e+06,'s^-1'), n=1.223, Ea=(2894,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OHCFCF3 <=> CHOHCHFCF3""", +) + +entry( + index = 1518, + label = "CH2OCHFCF3 <=> CH2O + CF3-CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.228e+16,'s^-1'), n=-0.991, Ea=(6851,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCHFCF3 <=> CH2O + CF3-CHF""", +) + +entry( + index = 1519, + label = "CHOHCHFCF3 <=> CF3 + CHFCHOH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.446e+15,'s^-1'), n=0, Ea=(38560,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHOHCHFCF3 <=> CF3 + CHFCHOH""", +) + +entry( + index = 1520, + label = "CH2CFCF3 + OH <=> CH2O + CF3-CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.73e+09,'cm^3/(mol*s)'), n=0, Ea=(19717,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH2O + CF3-CHF""", +) + +entry( + index = 1521, + label = "CH2CFCF3 + OH <=> CF3 + CHFCHOH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.253e+06,'cm^3/(mol*s)'), n=1.262, Ea=(26900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CF3 + CHFCHOH""", +) + +entry( + index = 1522, + label = "CH2CFCF3 + OH <=> CH2COHFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.297e+09,'cm^3/(mol*s)'), n=0, Ea=(6681,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH2COHFCF3""", +) + +entry( + index = 1523, + label = "CH2CFCF3 + OH <=> CH3COFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(142100,'cm^3/(mol*s)'), n=0, Ea=(9824,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH3COFCF3""", +) + +entry( + index = 1524, + label = "CH2COHFCF3 <=> CH3COFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.249e+09,'s^-1'), n=0.385, Ea=(5306,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2COHFCF3 <=> CH3COFCF3""", +) + +entry( + index = 1525, + label = "CH2CFCF3 + OH <=> CH3 + CF3COF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.44e+09,'cm^3/(mol*s)'), n=0, Ea=(14327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH3 + CF3COF""", +) + +entry( + index = 1526, + label = "CH2CFCF3 + OH <=> CF3 + CH3COF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.565e+09,'cm^3/(mol*s)'), n=0, Ea=(13103,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CF3 + CH3COF""", +) + +entry( + index = 1527, + label = "CH2CFCF3 + F <=> CH2:CF2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+14,'cm^3/(mol*s)'), n=0, Ea=(570,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + F <=> CH2:CF2 + CF3""", +) + +entry( + index = 1528, + label = "CF3CCH + OH <=> HCCOH + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + OH <=> HCCOH + CF3""", +) + +entry( + index = 1529, + label = "F + CH2CO <=> HF + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is F + CH2CO <=> HF + HCCO""", +) + diff --git a/input/kinetics/libraries/YF/seed/dictionary.txt b/input/kinetics/libraries/YF/seed/dictionary.txt new file mode 100644 index 0000000000..9105e888a1 --- /dev/null +++ b/input/kinetics/libraries/YF/seed/dictionary.txt @@ -0,0 +1,1717 @@ +H +multiplicity 2 +1 H u1 p0 c0 + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CO2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +HCO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CH2O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C +1 C u0 p2 c0 + +CH +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH2 +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HCCO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CH2CO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH2* +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +AR +1 Ar u0 p4 c0 + +CH3OH +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH2OH +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH3O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C3H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C2O +multiplicity 3 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u2 p0 c0 {2,D} + +H2CC +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +HCCOH +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +C4H2 +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +nC4H3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +iC4H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +pC3H4 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +aC3H4 +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CH3CCH2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +aC3H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C4H4 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C4H6 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH2CHO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +iC4H5 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +nC4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +CH3CHO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH3CO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH2OCH2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2OCH +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C3H8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C4H81 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H612 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C5H5 +multiplicity 2 +1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C6H6 +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C6H5CH2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C6H5CH3 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +CH3CHCH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +cC3H4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H3CHO +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +lC5H7 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u1 p0 c0 {2,S} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +nC3H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +iC3H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CH3CHOCH2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH3CH2CHO +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CH3COCH3 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +H2C4O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C6H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {7,S} +6 C u0 p0 c0 {4,T} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +C6H3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {7,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 C u1 p0 c0 {1,D} {8,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {9,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} + +l-C6H4 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} + +o-C6H4 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {6,S} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {3,S} {5,T} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CH2CHCHCHO +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {4,S} {6,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u1 p0 c0 {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C5H6 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +CH3CHCHCO +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u1 p0 c0 {1,D} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C4H6O25 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C2H3CHOCH2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C4H6-2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +C4H6O23 +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +CH3CHCHCHO +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C4H4O +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {9,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +iC4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +iC4H8 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +pC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +sC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C4H82 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +iC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H10 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +iC4H10 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +tC4H9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +OC6H4CH3 +multiplicity 2 +1 O u1 p2 c0 {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {8,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {8,B} {14,S} +8 C u0 p0 c0 {1,S} {5,B} {7,B} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} + +C6H5CHO +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {4,B} {6,B} {12,S} +8 C u0 p0 c0 {1,D} {2,S} {14,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} + +C6H5CH2OH +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {8,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {6,B} {8,B} {13,S} +8 C u0 p0 c0 {5,B} {7,B} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} + +HOC6H4CH3 +1 O u0 p2 c0 {4,S} {16,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {3,B} {4,B} {15,S} +6 C u0 p0 c0 {3,B} {8,B} {12,S} +7 C u0 p0 c0 {4,B} {8,B} {14,S} +8 C u0 p0 c0 {6,B} {7,B} {13,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} + +C6H5O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {8,S} +4 C u0 p0 c0 {3,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {2,B} {6,B} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} + +C6H4O2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {2,D} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {3,S} {7,D} {12,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} + +C6H5OH +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {7,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {9,S} +6 C u0 p0 c0 {5,B} {7,B} {10,S} +7 C u0 p0 c0 {4,B} {6,B} {11,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +C5H4O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {2,S} {5,D} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +C5H5O(1,3) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u1 p0 c0 {2,S} {6,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {3,S} {5,D} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C5H5O(2,4) +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C5H4OH +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {3,S} {5,D} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {1,S} + +C5H5OH +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +c-C4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C2H5OH +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CH3CH2O +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH3CHOH +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +HOC2H4O2 +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +CF3-CHF +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CHF:CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +F +multiplicity 2 +1 F u1 p3 c0 + +CH2F +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +HF +1 F u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CHF +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +CHF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CH2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p1 c0 {1,S} + +CF:O +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u1 p0 c0 {1,S} {2,D} + +CHF:O +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CHF2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +CF2:O +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} + +CF2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p1 c0 {1,S} {2,S} + +CF2CO +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,D} {4,D} + +CH3F +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CF4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CHFCO +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} + +CF3O +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u1 p2 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CH2:CF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2HF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +CH2:CHF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH3-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH3-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CHF2-CHF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CH2:CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH2F-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CHF:CHF[Z] +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CH2F-CH2 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2F-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CHF2-CH2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u1 p0 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CF3-CH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} + +CHF2-CF2 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +CF3-CF2 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} + +CF2:CF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} + +CF3-CF3 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} + +C2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} + +CHF:CH[Z] +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +CF2:CH +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +CHF:CF[Z] +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + +CF2:CF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u1 p0 c0 {3,S} {4,D} + +CFCO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} + +CF3CO +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,D} {5,S} + +CF3CHO +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,D} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CF3COF +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {5,D} {6,S} + +F2 +1 F u0 p3 c0 {2,S} +2 F u0 p3 c0 {1,S} + +CF3CHCH2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} + +CF3COCH3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,D} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CF3CCH2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u1 p0 c0 {4,S} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CF3CCH +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {7,S} +7 H u0 p0 c0 {6,S} + +CH2CFCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +E-CHCFCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 C u1 p0 c0 {6,D} {8,S} +8 H u0 p0 c0 {7,S} + +CHOCFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u1 p2 c0 {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {6,S} {8,D} +8 C u0 p0 c0 {5,S} {7,D} {9,S} +9 H u0 p0 c0 {8,S} + +CH3CFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CH3COFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 F u0 p3 c0 {8,S} +5 O u1 p2 c0 {6,S} +6 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} + +CH3COF +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CF3CFCO +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {6,S} {8,D} +8 C u0 p0 c0 {5,D} {7,D} + +CF3CF +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p1 c0 {4,S} {5,S} + +CH2COF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH2OCHFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 F u0 p3 c0 {8,S} +5 O u1 p2 c0 {7,S} +6 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +7 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +8 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} + +CHOHCHFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {8,S} {11,S} +6 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +7 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +8 C u1 p0 c0 {5,S} {6,S} {10,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {5,S} + +CHFCHOH +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/libraries/YF/seed/reactions.py b/input/kinetics/libraries/YF/seed/reactions.py new file mode 100644 index 0000000000..d0b367d27f --- /dev/null +++ b/input/kinetics/libraries/YF/seed/reactions.py @@ -0,0 +1,6360 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "HFO-1234yf-seed" +shortDesc = "HFO-1234yf seed" +longDesc = """ +Craig D. Needham, Phillip R. Westmoreland, +Combustion and flammability chemistry for the refrigerant HFO-1234yf (2,3,3,3-tetrafluroropropene), +Combustion and Flame, +Volume 184, +2017, +Pages 176-185, +ISSN 0010-2180, +https://doi.org/10.1016/j.combustflame.2017.06.004. +(http://www.sciencedirect.com/science/article/pii/S0010218017302195) +Abstract: A comprehensive chemical mechanism has been developed to describe combustion of the refrigerant HFO-1234yf (2,3,3,3-tetrafluroropropene, YF), revealing the dominant pathways for its stoichiometric combustion with O2. This novel mechanism is a quantum-chemistry-based extension to a previous mechanism developed at NIST for small fluorinated hydrocarbons. The new reactions were proposed by analyzing the YF molecule for potential unimolecular and bimolecular destruction routes, including chemical-activation channels. Kinetic parameters and thermochemistry were calculated using computational quantum chemistry or were developed by analogy to similar reactions or species. The new mechanism was compared favorably to experimental adiabatic-flame-speed data for stoichiometric YF/(35% O2/65% N2) flames at different initial temperatures. Analyses of these predictions revealed the key YF-destruction step at this H-starved condition to be F addition, producing CH2CF2+CF3 via chemically activated (?CH2CF2CF3)*. +Keywords: Hydrofluorocarbon; Flammability; Mechanism; Flame + +Notes: +Changed a few '1.00+123' type expressions into '1.OE+123' +so they are valid scientific notation. +" + +Training reactions removed using kinetics_library_to_training notebook +""" +autoGenerated=False +entry( + index = 0, + label = "H + O2 <=> O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.203e+16,'cm^3/(mol*s)'), n=-0.671, Ea=(17041,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + O2 <=> O + OH""", +) + +entry( + index = 1, + label = "H + H <=> H2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.78e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 0.0, '[Ar]': 0.63, '[H][H]': 0.0}), + shortDesc = """The chemkin file reaction is H + H <=> H2""", +) + +entry( + index = 2, + label = "H + H + H2 <=> H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + H + H2 <=> H2 + H2""", +) + +entry( + index = 3, + label = "H + H + H2O <=> H2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.624e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + H + H2O <=> H2 + H2O""", +) + +entry( + index = 4, + label = "H + H + CO2 <=> H2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", +) + +entry( + index = 5, + label = "H + OH <=> H2O", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.1e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 6.3, 'O=C=O': 3.6, '[Ar]': 0.38, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + OH <=> H2O""", +) + +entry( + index = 6, + label = "O + H <=> OH", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.428e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is O + H <=> OH""", +) + +entry( + index = 7, + label = "O + O <=> O2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 15.4, 'O=C=O': 3.6, '[Ar]': 0.83, '[C-]#[O+]': 1.75, '[H][H]': 2.4}), + shortDesc = """The chemkin file reaction is O + O <=> O2""", +) + +entry( + index = 8, + label = "H + O2 <=> HO2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.139e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.594e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={'O': 11.89, 'O=C=O': 2.18, '[Ar]': 0.4, '[C-]#[O+]': 1.09, '[O][O]': 0.85}), + shortDesc = """The chemkin file reaction is H + O2 <=> HO2""", +) + +entry( + index = 9, + label = "OH + OH <=> H2O2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.11e+14,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.01e+17,'cm^6/(mol^2*s)'), n=-0.584, Ea=(-2293,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={'O': 6.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is OH + OH <=> H2O2""", +) + +entry( + index = 10, + label = "HO2 + H <=> O + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + H <=> O + H2O""", +) + +entry( + index = 11, + label = "HO2 + H <=> OH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.743e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HO2 + H <=> OH + OH""", +) + +entry( + index = 12, + label = "HO2 + HO2 <=> O2 + H2O2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.658e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", +) + +entry( + index = 13, + label = "OH + HO2 <=> H2O + O2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.41e+18,'cm^3/(mol*s)'), n=-1.76, Ea=(60,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+85,'cm^3/(mol*s)'), n=-22.3, Ea=(26900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.074e+71,'cm^3/(mol*s)'), n=-16.72, Ea=(32900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=2, Ea=(40000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+136,'cm^3/(mol*s)'), n=-40, Ea=(34800,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is OH + HO2 <=> H2O + O2""", +) + +entry( + index = 14, + label = "H2O2 + H <=> OH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2O2 + H <=> OH + H2O""", +) + +entry( + index = 15, + label = "H2O2 + OH <=> HO2 + H2O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.67e+41,'cm^3/(mol*s)'), n=-7, Ea=(37600,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is H2O2 + OH <=> HO2 + H2O""", +) + +entry( + index = 16, + label = "CO + O <=> CO2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.173e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CO + O <=> CO2""", +) + +entry( + index = 17, + label = "CO + OH <=> CO2 + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(58720,'cm^3/(mol*s)'), n=2.053, Ea=(-355.67,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(331.83,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CO + OH <=> CO2 + H""", +) + +entry( + index = 18, + label = "CO + O2 <=> CO2 + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CO + O2 <=> CO2 + O""", +) + +entry( + index = 19, + label = "CO + HO2 <=> CO2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17942.6,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CO + HO2 <=> CO2 + OH""", +) + +entry( + index = 20, + label = "HCO + O <=> CO2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + O <=> CO2 + H""", +) + +entry( + index = 21, + label = "HCO <=> CO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.74e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 3.6, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is HCO <=> CO + H""", +) + +entry( + index = 22, + label = "HCO + H2O <=> CO + H + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.122e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + H2O <=> CO + H + H2O""", +) + +entry( + index = 23, + label = "CO + H2 <=> CH2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CO + H2 <=> CH2O""", +) + +entry( + index = 24, + label = "C + OH <=> CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C + OH <=> CO + H""", +) + +entry( + index = 25, + label = "C + O2 <=> CO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C + O2 <=> CO + O""", +) + +entry( + index = 26, + label = "CH + H <=> C + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + H <=> C + H2""", +) + +entry( + index = 27, + label = "CH + O <=> CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + O <=> CO + H""", +) + +entry( + index = 28, + label = "CH + OH <=> HCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + OH <=> HCO + H""", +) + +entry( + index = 29, + label = "CH + H2 <=> CH2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.107e+08,'cm^3/(mol*s)'), n=1.79, Ea=(1670,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + H2 <=> CH2 + H""", +) + +entry( + index = 30, + label = "CH + H2O <=> CH2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + H2O <=> CH2O + H""", +) + +entry( + index = 31, + label = "CH + O2 <=> HCO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + O2 <=> HCO + O""", +) + +entry( + index = 32, + label = "CH + CO <=> HCCO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH + CO <=> HCCO""", +) + +entry( + index = 33, + label = "CH + CO2 <=> HCO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.4e+12,'cm^3/(mol*s)'), n=0, Ea=(690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + CO2 <=> HCO + CO""", +) + +entry( + index = 34, + label = "HCO + H <=> CH2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is HCO + H <=> CH2O""", +) + +entry( + index = 35, + label = "CH2 + H <=> CH3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1230,'cal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(1995,'K'), T2=(5590,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2 + H <=> CH3""", +) + +entry( + index = 36, + label = "CH2 + O <=> HCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + O <=> HCO + H""", +) + +entry( + index = 37, + label = "CH2 + OH <=> CH2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + OH <=> CH2O + H""", +) + +entry( + index = 38, + label = "CH2 + OH <=> CH + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + OH <=> CH + H2O""", +) + +entry( + index = 39, + label = "CH2 + O2 <=> HCO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + O2 <=> HCO + OH""", +) + +entry( + index = 40, + label = "CH2 + O2 <=> CO2 + H + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + O2 <=> CO2 + H + H""", +) + +entry( + index = 41, + label = "CH2 + HO2 <=> CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + HO2 <=> CH2O + OH""", +) + +entry( + index = 42, + label = "CH2 + C <=> C2H + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + C <=> C2H + H""", +) + +entry( + index = 43, + label = "CH2 + CO <=> CH2CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2 + CO <=> CH2CO""", +) + +entry( + index = 44, + label = "CH2 + CH <=> C2H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + CH <=> C2H2 + H""", +) + +entry( + index = 45, + label = "CH2 + CH2 <=> C2H2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2 + CH2 <=> C2H2 + H2""", +) + +entry( + index = 46, + label = "CH2* + N2 <=> CH2 + N2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + N2 <=> CH2 + N2""", +) + +entry( + index = 47, + label = "CH2* + AR <=> CH2 + AR", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + AR <=> CH2 + AR""", +) + +entry( + index = 48, + label = "CH2* + O <=> CO + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + O <=> CO + H2""", +) + +entry( + index = 49, + label = "CH2* + O <=> HCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + O <=> HCO + H""", +) + +entry( + index = 50, + label = "CH2* + OH <=> CH2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + OH <=> CH2O + H""", +) + +entry( + index = 51, + label = "CH2* + H2 <=> CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + H2 <=> CH3 + H""", +) + +entry( + index = 52, + label = "CH2* + O2 <=> H + OH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + O2 <=> H + OH + CO""", +) + +entry( + index = 53, + label = "CH2* + O2 <=> CO + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + O2 <=> CO + H2O""", +) + +entry( + index = 54, + label = "CH2* + H2O <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.1507, T3=(134,'K'), T1=(2383,'K'), T2=(7265,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2* + H2O <=> CH3OH""", +) + +entry( + index = 55, + label = "CH2* + H2O <=> CH2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + H2O <=> CH2 + H2O""", +) + +entry( + index = 56, + label = "CH2* + CO <=> CH2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CO <=> CH2 + CO""", +) + +entry( + index = 57, + label = "CH2* + CO2 <=> CH2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CO2 <=> CH2 + CO2""", +) + +entry( + index = 58, + label = "CH2* + CO2 <=> CH2O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CO2 <=> CH2O + CO""", +) + +entry( + index = 59, + label = "CH2O + H <=> CH2OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2O + H <=> CH2OH""", +) + +entry( + index = 60, + label = "CH2O + H <=> CH3O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2O + H <=> CH3O""", +) + +entry( + index = 61, + label = "CH2O + CH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CH <=> CH2CO + H""", +) + +entry( + index = 62, + label = "CH3 + H <=> CH4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.175e+15,'cm^3/(mol*s)'), n=-0.63, Ea=(383,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.193e+32,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + H <=> CH4""", +) + +entry( + index = 63, + label = "CH3 + O <=> CH2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.43e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + O <=> CH2O + H""", +) + +entry( + index = 64, + label = "CH3 + OH <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.2105, T3=(83.5,'K'), T1=(5398,'K'), T2=(8370,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + OH <=> CH3OH""", +) + +entry( + index = 65, + label = "CH3 + OH <=> CH2* + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + OH <=> CH2* + H2O""", +) + +entry( + index = 66, + label = "CH3 + O2 <=> O + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.083e+13,'cm^3/(mol*s)'), n=0, Ea=(28800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + O2 <=> O + CH3O""", +) + +entry( + index = 67, + label = "CH3 + O2 <=> OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + O2 <=> OH + CH2O""", +) + +entry( + index = 68, + label = "CH3 + HO2 <=> CH3O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.411e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH3O + OH""", +) + +entry( + index = 69, + label = "CH3 + C <=> C2H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + C <=> C2H2 + H""", +) + +entry( + index = 70, + label = "CH3 + CH <=> C2H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH <=> C2H3 + H""", +) + +entry( + index = 71, + label = "CH3 + CH2 <=> C2H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2 <=> C2H4 + H""", +) + +entry( + index = 72, + label = "CH3 + CH2* <=> C2H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2* <=> C2H4 + H""", +) + +entry( + index = 73, + label = "CH3 + CH3 <=> C2H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.24e+16,'cm^3/(mol*s)'), n=-0.97, Ea=(620,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.54e+50,'cm^6/(mol^2*s)'), n=-9.67, Ea=(6220,'cal/mol'), T0=(1,'K')), alpha=0.5325, T3=(151,'K'), T1=(1038,'K'), T2=(4970,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + CH3 <=> C2H6""", +) + +entry( + index = 74, + label = "CH3 + CH3 <=> H + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.408e+13,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH3 <=> H + C2H5""", +) + +entry( + index = 75, + label = "CH3 + HCCO <=> C2H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + HCCO <=> C2H4 + CO""", +) + +entry( + index = 76, + label = "CH3 + C2H <=> C3H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + C2H <=> C3H3 + H""", +) + +entry( + index = 77, + label = "CH3O + H <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.6e+28,'cm^6/(mol^2*s)'), n=-4, Ea=(3025,'cal/mol'), T0=(1,'K')), alpha=0.8902, T3=(144,'K'), T1=(2838,'K'), T2=(45569,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH3OH""", +) + +entry( + index = 78, + label = "CH3O + H <=> CH2OH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH2OH + H""", +) + +entry( + index = 79, + label = "CH3O + H <=> CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH3 + OH""", +) + +entry( + index = 80, + label = "CH3O + H <=> CH2* + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3O + H <=> CH2* + H2O""", +) + +entry( + index = 81, + label = "CH2OH + H <=> CH3OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+31,'cm^6/(mol^2*s)'), n=-4.8, Ea=(3300,'cal/mol'), T0=(1,'K')), alpha=0.7679, T3=(338,'K'), T1=(1812,'K'), T2=(5081,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2OH + H <=> CH3OH""", +) + +entry( + index = 82, + label = "CH2OH + H <=> CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OH + H <=> CH3 + OH""", +) + +entry( + index = 83, + label = "CH2OH + H <=> CH2* + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OH + H <=> CH2* + H2O""", +) + +entry( + index = 84, + label = "CH4 + CH <=> C2H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + CH <=> C2H4 + H""", +) + +entry( + index = 85, + label = "CH4 + CH2* <=> CH3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + CH2* <=> CH3 + CH3""", +) + +entry( + index = 86, + label = "C2H + H <=> C2H2", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H + H <=> C2H2""", +) + +entry( + index = 87, + label = "C2H + O <=> CH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H + O <=> CH + CO""", +) + +entry( + index = 88, + label = "C2H + OH <=> H + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H + OH <=> H + HCCO""", +) + +entry( + index = 89, + label = "C2H + O2 <=> HCO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H + O2 <=> HCO + CO""", +) + +entry( + index = 90, + label = "C2O + H <=> CH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2O + H <=> CH + CO""", +) + +entry( + index = 91, + label = "C2O + O <=> CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2O + O <=> CO + CO""", +) + +entry( + index = 92, + label = "C2O + OH <=> CO + CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2O + OH <=> CO + CO + H""", +) + +entry( + index = 93, + label = "C2O + O2 <=> CO + CO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2O + O2 <=> CO + CO + O""", +) + +entry( + index = 94, + label = "HCCO + H <=> CH2* + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + H <=> CH2* + CO""", +) + +entry( + index = 95, + label = "HCCO + O <=> H + CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + O <=> H + CO + CO""", +) + +entry( + index = 96, + label = "HCCO + O2 <=> OH + CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + O2 <=> OH + CO + CO""", +) + +entry( + index = 97, + label = "HCCO + CH <=> C2H2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + CH <=> C2H2 + CO""", +) + +entry( + index = 98, + label = "HCCO + CH2 <=> C2H3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + CH2 <=> C2H3 + CO""", +) + +entry( + index = 99, + label = "HCCO + HCCO <=> C2H2 + CO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + HCCO <=> C2H2 + CO + CO""", +) + +entry( + index = 100, + label = "C2H2 <=> H2CC", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.091e+15,'s^-1'), n=-0.52, Ea=(50750,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.341e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H2 <=> H2CC""", +) + +entry( + index = 101, + label = "C2H3 <=> C2H2 + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.573e+08,'s^-1'), n=1.62, Ea=(37048.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.71e+27,'cm^3/(mol*s)'), n=-3.4, Ea=(35798.7,'cal/mol'), T0=(1,'K')), alpha=1.9816, T3=(5383.7,'K'), T1=(4.29,'K'), T2=(-0.08,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H3 <=> C2H2 + H""", +) + +entry( + index = 102, + label = "C2H2 + O <=> CH2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.08e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + O <=> CH2 + CO""", +) + +entry( + index = 103, + label = "C2H2 + O <=> HCCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.632e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + O <=> HCCO + H""", +) + +entry( + index = 104, + label = "C2H2 + OH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH2CO + H""", +) + +entry( + index = 105, + label = "C2H2 + OH <=> HCCOH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + OH <=> HCCOH + H""", +) + +entry( + index = 106, + label = "C2H2 + OH <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH3 + CO""", +) + +entry( + index = 107, + label = "C2H2 + HCO <=> C2H3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + HCO <=> C2H3 + CO""", +) + +entry( + index = 108, + label = "C2H2 + CH2 <=> C3H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH2 <=> C3H3 + H""", +) + +entry( + index = 109, + label = "C2H2 + CH2* <=> C3H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH2* <=> C3H3 + H""", +) + +entry( + index = 110, + label = "C2H2 + C2H <=> C4H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + C2H <=> C4H2 + H""", +) + +entry( + index = 111, + label = "C2H2 + C2H <=> nC4H3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H2 + C2H <=> nC4H3""", +) + +entry( + index = 112, + label = "C2H2 + C2H <=> iC4H3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H2 + C2H <=> iC4H3""", +) + +entry( + index = 113, + label = "C2H2 + HCCO <=> C3H3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + HCCO <=> C3H3 + CO""", +) + +entry( + index = 114, + label = "C2H2 + CH3 <=> pC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+09,'cm^3/(mol*s)'), n=1.1, Ea=(13644,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> pC3H4 + H""", +) + +entry( + index = 115, + label = "C2H2 + CH3 <=> aC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.14e+09,'cm^3/(mol*s)'), n=0.86, Ea=(22153,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> aC3H4 + H""", +) + +entry( + index = 116, + label = "C2H2 + CH3 <=> CH3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> CH3CCH2""", +) + +entry( + index = 117, + label = "C2H2 + CH3 <=> aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35730,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> aC3H5""", +) + +entry( + index = 118, + label = "H2CC + H <=> C2H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2CC + H <=> C2H2 + H""", +) + +entry( + index = 119, + label = "H2CC + OH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2CC + OH <=> CH2CO + H""", +) + +entry( + index = 120, + label = "H2CC + O2 <=> HCO + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.947e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2CC + O2 <=> HCO + HCO""", +) + +entry( + index = 121, + label = "H2CC + C2H2 <=> C4H4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.055, Ea=(-2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+60,'cm^6/(mol^2*s)'), n=-12.599, Ea=(7417,'cal/mol'), T0=(1,'K')), alpha=0.98, T3=(56,'K'), T1=(580,'K'), T2=(4164,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H2CC + C2H2 <=> C4H4""", +) + +entry( + index = 122, + label = "H2CC + C2H4 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2CC + C2H4 <=> C4H6""", +) + +entry( + index = 123, + label = "CH2CO + H <=> CH2CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=-0.06, Ea=(8500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+41,'cm^6/(mol^2*s)'), n=-7.64, Ea=(11900,'cal/mol'), T0=(1,'K')), alpha=0.337, T3=(1707,'K'), T1=(3200,'K'), T2=(4131,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2CO + H <=> CH2CHO""", +) + +entry( + index = 124, + label = "CH2CO + H <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.43, Ea=(2690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + H <=> CH3 + CO""", +) + +entry( + index = 125, + label = "CH2CO + O <=> CH2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CO + O <=> CH2 + CO2""", +) + +entry( + index = 126, + label = "HCCOH + H <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCOH + H <=> CH2CO + H""", +) + +entry( + index = 127, + label = "C2H3 + H <=> C2H4", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H3 + H <=> C2H4""", +) + +entry( + index = 128, + label = "C2H3 + H <=> H2CC + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + H <=> H2CC + H2""", +) + +entry( + index = 129, + label = "C2H3 + O <=> CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O <=> CH2CO + H""", +) + +entry( + index = 130, + label = "C2H3 + O <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O <=> CH3 + CO""", +) + +entry( + index = 131, + label = "C2H3 + O2 <=> CH2CHO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.803e+10,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O2 <=> CH2CHO + O""", +) + +entry( + index = 132, + label = "C2H3 + O2 <=> HCO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.031e+17,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O2 <=> HCO + CH2O""", +) + +entry( + index = 133, + label = "C2H3 + HO2 <=> CH2CHO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + HO2 <=> CH2CHO + OH""", +) + +entry( + index = 134, + label = "C2H3 + CH3 <=> C3H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(10139.8,'K'), efficiencies={'C': 2.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> C3H6""", +) + +entry( + index = 135, + label = "C2H3 + CH3 <=> aC3H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(18618,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> aC3H5 + H""", +) + +entry( + index = 136, + label = "C2H3 + C2H2 <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> C4H4 + H""", +) + +entry( + index = 137, + label = "C2H3 + C2H2 <=> iC4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+46,'cm^3/(mol*s)'), n=-10.98, Ea=(18600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> iC4H5""", +) + +entry( + index = 138, + label = "C2H3 + C2H3 <=> iC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+22,'cm^3/(mol*s)'), n=-2.44, Ea=(13654,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> iC4H5 + H""", +) + +entry( + index = 139, + label = "C2H3 + C2H3 <=> nC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15361,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> nC4H5 + H""", +) + +entry( + index = 140, + label = "CH2CHO <=> CH3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.8e+41,'s^-1'), n=-9.147, Ea=(46900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO <=> CH3 + CO""", +) + +entry( + index = 141, + label = "CH2CHO + H <=> CH3CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.2e+39,'cm^6/(mol^2*s)'), n=-7.297, Ea=(4700,'cal/mol'), T0=(1,'K')), alpha=0.55, T3=(8900,'K'), T1=(4350,'K'), T2=(7244,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3CHO""", +) + +entry( + index = 142, + label = "CH2CHO + H <=> CH3CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3CO + H""", +) + +entry( + index = 143, + label = "CH2CHO + H <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3 + HCO""", +) + +entry( + index = 144, + label = "CH2CHO + O2 <=> CH2O + CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> CH2O + CO + OH""", +) + +entry( + index = 145, + label = "CH3 + CO <=> CH3CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.85e+07,'cm^3/(mol*s)'), n=1.65, Ea=(6150,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.8e+30,'cm^6/(mol^2*s)'), n=-5.395, Ea=(8600,'cal/mol'), T0=(1,'K')), alpha=0.258, T3=(598,'K'), T1=(21002,'K'), T2=(1773,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + CO <=> CH3CO""", +) + +entry( + index = 146, + label = "CH3CO + H <=> CH3CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5500,'cal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5132,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3CO + H <=> CH3CHO""", +) + +entry( + index = 147, + label = "CH3CO + H <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + H <=> CH3 + HCO""", +) + +entry( + index = 148, + label = "CH3CO + O <=> CH3 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + O <=> CH3 + CO2""", +) + +entry( + index = 149, + label = "CH3CO + OH <=> CH3 + CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + OH <=> CH3 + CO + OH""", +) + +entry( + index = 150, + label = "CH3CO + HO2 <=> CH3 + CO2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CO + HO2 <=> CH3 + CO2 + OH""", +) + +entry( + index = 151, + label = "CH3 + HCO <=> CH3CHO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+48,'cm^6/(mol^2*s)'), n=-9.588, Ea=(5100,'cal/mol'), T0=(1,'K')), alpha=0.6173, T3=(13.08,'K'), T1=(2078,'K'), T2=(5093,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + HCO <=> CH3CHO""", +) + +entry( + index = 152, + label = "CH3CHO + H <=> CH4 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + H <=> CH4 + HCO""", +) + +entry( + index = 153, + label = "CH3CHO + HCO <=> CO + HCO + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHO + HCO <=> CO + HCO + CH4""", +) + +entry( + index = 154, + label = "CH2OCH2 <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH3 + HCO""", +) + +entry( + index = 155, + label = "CH2OCH2 <=> CH3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH3CHO""", +) + +entry( + index = 156, + label = "CH2OCH2 <=> CH4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH4 + CO""", +) + +entry( + index = 157, + label = "CH2OCH2 + H <=> C2H3 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> C2H3 + H2O""", +) + +entry( + index = 158, + label = "CH2OCH2 + H <=> C2H4 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.51e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> C2H4 + OH""", +) + +entry( + index = 159, + label = "CH2OCH <=> CH3 + CO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.16e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2OCH <=> CH3 + CO""", +) + +entry( + index = 160, + label = "CH2OCH <=> CH2CHO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2OCH <=> CH2CHO""", +) + +entry( + index = 161, + label = "CH2OCH <=> CH2CO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2OCH <=> CH2CO + H""", +) + +entry( + index = 162, + label = "C2H4 <=> H2 + H2CC", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.2e+13,'s^-1'), n=0.44, Ea=(88770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.8e+51,'cm^3/(mol*s)'), n=-9.31, Ea=(99860,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H4 <=> H2 + H2CC""", +) + +entry( + index = 163, + label = "C2H4 + H <=> C2H5", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.367e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.027e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(9147,'K'), T2=(-152.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H4 + H <=> C2H5""", +) + +entry( + index = 164, + label = "C2H4 + O <=> CH3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + O <=> CH3 + HCO""", +) + +entry( + index = 165, + label = "C2H4 + O <=> CH2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(384000,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + O <=> CH2 + CH2O""", +) + +entry( + index = 166, + label = "C2H4 + HCO <=> C2H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + HCO <=> C2H5 + CO""", +) + +entry( + index = 167, + label = "C2H4 + CH <=> aC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH <=> aC3H4 + H""", +) + +entry( + index = 168, + label = "C2H4 + CH <=> pC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH <=> pC3H4 + H""", +) + +entry( + index = 169, + label = "C2H4 + CH2 <=> aC3H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH2 <=> aC3H5 + H""", +) + +entry( + index = 170, + label = "C2H4 + CH2* <=> H2CC + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH2* <=> H2CC + CH4""", +) + +entry( + index = 171, + label = "C2H4 + CH2* <=> aC3H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + CH2* <=> aC3H5 + H""", +) + +entry( + index = 172, + label = "C2H4 + C2H <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + C2H <=> C4H4 + H""", +) + +entry( + index = 173, + label = "C2H4 + HO2 <=> CH2OCH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + HO2 <=> CH2OCH2 + OH""", +) + +entry( + index = 174, + label = "C2H5 + H <=> C2H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5 + H <=> C2H6""", +) + +entry( + index = 175, + label = "C2H5 + O <=> CH3 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.604e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3 + CH2O""", +) + +entry( + index = 176, + label = "C2H5 + O <=> CH3CHO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3CHO + H""", +) + +entry( + index = 177, + label = "C2H5 + HO2 <=> CH3 + CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> CH3 + CH2O + OH""", +) + +entry( + index = 178, + label = "C2H5 + CH3 <=> C3H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.9e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.8e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5 + CH3 <=> C3H8""", +) + +entry( + index = 179, + label = "C2H5 + C2H3 <=> C4H81", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.55e+56,'cm^6/(mol^2*s)'), n=-11.79, Ea=(8984.5,'cal/mol'), T0=(1,'K')), alpha=0.198, T3=(2277.9,'K'), T1=(60000,'K'), T2=(5723.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> C4H81""", +) + +entry( + index = 180, + label = "C2H5 + C2H3 <=> aC3H5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.9e+32,'cm^3/(mol*s)'), n=-5.22, Ea=(19747,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> aC3H5 + CH3""", +) + +entry( + index = 181, + label = "C2H6 + CH2* <=> C2H5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H6 + CH2* <=> C2H5 + CH3""", +) + +entry( + index = 182, + label = "C3H3 + O <=> CH2O + C2H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + O <=> CH2O + C2H""", +) + +entry( + index = 183, + label = "C3H3 + O2 <=> CH2CO + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(2868,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + O2 <=> CH2CO + HCO""", +) + +entry( + index = 184, + label = "C3H3 + HO2 <=> OH + CO + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> OH + CO + C2H3""", +) + +entry( + index = 185, + label = "C3H3 + HCCO <=> C4H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + HCCO <=> C4H4 + CO""", +) + +entry( + index = 186, + label = "C3H3 + CH <=> iC4H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + CH <=> iC4H3 + H""", +) + +entry( + index = 187, + label = "C3H3 + CH2 <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + CH2 <=> C4H4 + H""", +) + +entry( + index = 188, + label = "C3H3 + CH3 <=> C4H612", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.6e+57,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9770,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(9769.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H3 + CH3 <=> C4H612""", +) + +entry( + index = 189, + label = "C3H3 + C2H2 <=> C5H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.87e+55,'cm^3/(mol*s)'), n=-12.5, Ea=(42025,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C2H2 <=> C5H5""", +) + +entry( + index = 190, + label = "C3H3 + C3H3 => C6H5 + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C6H5 + H""", +) + +entry( + index = 191, + label = "C3H3 + C3H3 => C6H6", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C6H6""", +) + +entry( + index = 192, + label = "C3H3 + C4H4 <=> C6H5CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C4H4 <=> C6H5CH2""", +) + +entry( + index = 193, + label = "C3H3 + C4H6 <=> C6H5CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H3 + C4H6 <=> C6H5CH3 + H""", +) + +entry( + index = 194, + label = "aC3H4 + H <=> CH3CHCH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+29,'cm^3/(mol*s)'), n=-6.09, Ea=(16300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + H <=> CH3CHCH""", +) + +entry( + index = 195, + label = "aC3H4 + O <=> C2H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H4 + O <=> C2H4 + CO""", +) + +entry( + index = 196, + label = "pC3H4 <=> cC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+44,'s^-1'), n=-9.92, Ea=(69250,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 <=> cC3H4""", +) + +entry( + index = 197, + label = "pC3H4 <=> aC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.15e+60,'s^-1'), n=-13.93, Ea=(91117,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 <=> aC3H4""", +) + +entry( + index = 198, + label = "pC3H4 + H <=> aC3H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.27e+17,'cm^3/(mol*s)'), n=-0.91, Ea=(10079,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + H <=> aC3H4 + H""", +) + +entry( + index = 199, + label = "pC3H4 + H <=> aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31644,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + H <=> aC3H5""", +) + +entry( + index = 200, + label = "pC3H4 + O <=> HCCO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + O <=> HCCO + CH3""", +) + +entry( + index = 201, + label = "pC3H4 + O <=> C2H4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC3H4 + O <=> C2H4 + CO""", +) + +entry( + index = 202, + label = "cC3H4 <=> aC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.89e+41,'s^-1'), n=-9.17, Ea=(49594,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is cC3H4 <=> aC3H4""", +) + +entry( + index = 203, + label = "aC3H5 + H <=> C3H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is aC3H5 + H <=> C3H6""", +) + +entry( + index = 204, + label = "aC3H5 + O <=> C2H3CHO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + O <=> C2H3CHO + H""", +) + +entry( + index = 205, + label = "aC3H5 + OH <=> C2H3CHO + H + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30126,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + OH <=> C2H3CHO + H + H""", +) + +entry( + index = 206, + label = "aC3H5 + O2 <=> CH3CO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20128,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> CH3CO + CH2O""", +) + +entry( + index = 207, + label = "aC3H5 + O2 <=> C2H3CHO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22859,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> C2H3CHO + OH""", +) + +entry( + index = 208, + label = "aC3H5 + HO2 <=> OH + C2H3 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + HO2 <=> OH + C2H3 + CH2O""", +) + +entry( + index = 209, + label = "aC3H5 + CH3 <=> C4H81", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-262.3,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6250,'cal/mol'), T0=(1,'K')), alpha=0.104, T3=(1606,'K'), T1=(60000,'K'), T2=(6118.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is aC3H5 + CH3 <=> C4H81""", +) + +entry( + index = 210, + label = "aC3H5 + C2H2 <=> lC5H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.38e+30,'cm^3/(mol*s)'), n=-6.242, Ea=(12824,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + C2H2 <=> lC5H7""", +) + +entry( + index = 211, + label = "CH3CCH2 + O <=> CH3 + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + O <=> CH3 + CH2CO""", +) + +entry( + index = 212, + label = "CH3CCH2 + OH <=> CH3 + CH2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + OH <=> CH3 + CH2CO + H""", +) + +entry( + index = 213, + label = "CH3CCH2 + O2 <=> CH3CO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + O2 <=> CH3CO + CH2O""", +) + +entry( + index = 214, + label = "CH3CCH2 + HO2 <=> CH3 + CH2CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CCH2 + HO2 <=> CH3 + CH2CO + OH""", +) + +entry( + index = 215, + label = "CH3CHCH + O <=> C2H4 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + O <=> C2H4 + HCO""", +) + +entry( + index = 216, + label = "CH3CHCH + OH <=> C2H4 + HCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + OH <=> C2H4 + HCO + H""", +) + +entry( + index = 217, + label = "CH3CHCH + O2 <=> CH3CHO + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + O2 <=> CH3CHO + HCO""", +) + +entry( + index = 218, + label = "CH3CHCH + HO2 <=> C2H4 + HCO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCH + HO2 <=> C2H4 + HCO + OH""", +) + +entry( + index = 219, + label = "C3H6 + H <=> nC3H7", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H6 + H <=> nC3H7""", +) + +entry( + index = 220, + label = "C3H6 + H <=> iC3H7", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H6 + H <=> iC3H7""", +) + +entry( + index = 221, + label = "C3H6 + H <=> C2H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + H <=> C2H4 + CH3""", +) + +entry( + index = 222, + label = "C3H6 + O <=> CH2CO + CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> CH2CO + CH3 + H""", +) + +entry( + index = 223, + label = "C3H6 + O <=> C2H3CHO + H + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H3CHO + H + H""", +) + +entry( + index = 224, + label = "C3H6 + O <=> C2H5 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H5 + HCO""", +) + +entry( + index = 225, + label = "C3H6 + C2H3 <=> C4H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.23e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + C2H3 <=> C4H6 + CH3""", +) + +entry( + index = 226, + label = "C3H6 + HO2 <=> CH3CHOCH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0, Ea=(14200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C3H6 + HO2 <=> CH3CHOCH2 + OH""", +) + +entry( + index = 227, + label = "C2H3CHO + H <=> C2H4 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.08e+11,'cm^3/(mol*s)'), n=0.454, Ea=(5820,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + H <=> C2H4 + HCO""", +) + +entry( + index = 228, + label = "C2H3CHO + O <=> C2H3 + OH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + O <=> C2H3 + OH + CO""", +) + +entry( + index = 229, + label = "C2H3CHO + O <=> CH2O + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(220,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + O <=> CH2O + CH2CO""", +) + +entry( + index = 230, + label = "C2H3CHO + OH <=> C2H3 + H2O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + OH <=> C2H3 + H2O + CO""", +) + +entry( + index = 231, + label = "C2H3CHO + C2H3 <=> C4H6 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+21,'cm^3/(mol*s)'), n=-2.44, Ea=(14720,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHO + C2H3 <=> C4H6 + HCO""", +) + +entry( + index = 232, + label = "CH3CHOCH2 <=> CH3CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.84e+14,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3CH2CHO""", +) + +entry( + index = 233, + label = "CH3CHOCH2 <=> C2H5 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> C2H5 + HCO""", +) + +entry( + index = 234, + label = "CH3CHOCH2 <=> CH3 + CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3 + CH2CHO""", +) + +entry( + index = 235, + label = "CH3CHOCH2 <=> CH3COCH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.01e+14,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3COCH3""", +) + +entry( + index = 236, + label = "CH3CHOCH2 <=> CH3 + CH3CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.54e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3 + CH3CO""", +) + +entry( + index = 237, + label = "iC3H7 + H <=> C3H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC3H7 + H <=> C3H8""", +) + +entry( + index = 238, + label = "iC3H7 + H <=> CH3 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + H <=> CH3 + C2H5""", +) + +entry( + index = 239, + label = "iC3H7 + O <=> CH3CHO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + O <=> CH3CHO + CH3""", +) + +entry( + index = 240, + label = "iC3H7 + HO2 <=> CH3CHO + CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC3H7 + HO2 <=> CH3CHO + CH3 + OH""", +) + +entry( + index = 241, + label = "nC3H7 + H <=> C3H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is nC3H7 + H <=> C3H8""", +) + +entry( + index = 242, + label = "nC3H7 + H <=> C2H5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + H <=> C2H5 + CH3""", +) + +entry( + index = 243, + label = "nC3H7 + O <=> C2H5 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + O <=> C2H5 + CH2O""", +) + +entry( + index = 244, + label = "nC3H7 + HO2 <=> C2H5 + OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC3H7 + HO2 <=> C2H5 + OH + CH2O""", +) + +entry( + index = 245, + label = "C4H2 + OH <=> H2C4O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-410,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + OH <=> H2C4O + H""", +) + +entry( + index = 246, + label = "C4H2 + C2H <=> C6H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + C2H <=> C6H2 + H""", +) + +entry( + index = 247, + label = "C4H2 + C2H <=> C6H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+37,'cm^3/(mol*s)'), n=-7.68, Ea=(7100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + C2H <=> C6H3""", +) + +entry( + index = 248, + label = "H2C4O + H <=> C2H2 + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2C4O + H <=> C2H2 + HCCO""", +) + +entry( + index = 249, + label = "H2C4O + OH <=> CH2CO + HCCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2C4O + OH <=> CH2CO + HCCO""", +) + +entry( + index = 250, + label = "nC4H3 + H <=> iC4H3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(10800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + H <=> iC4H3 + H""", +) + +entry( + index = 251, + label = "nC4H3 + H <=> C2H2 + H2CC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-3.34, Ea=(10014,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + H <=> C2H2 + H2CC""", +) + +entry( + index = 252, + label = "nC4H3 + C2H2 <=> l-C6H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=-0.56, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> l-C6H4 + H""", +) + +entry( + index = 253, + label = "nC4H3 + C2H2 <=> C6H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+70,'cm^3/(mol*s)'), n=-17.77, Ea=(31300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> C6H5""", +) + +entry( + index = 254, + label = "nC4H3 + C2H2 <=> o-C6H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.9e+46,'cm^3/(mol*s)'), n=-10.01, Ea=(30100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> o-C6H4 + H""", +) + +entry( + index = 255, + label = "iC4H3 + H <=> C2H2 + H2CC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H3 + H <=> C2H2 + H2CC""", +) + +entry( + index = 256, + label = "iC4H3 + O2 <=> HCCO + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H3 + O2 <=> HCCO + CH2CO""", +) + +entry( + index = 257, + label = "C4H4 + O <=> C3H3 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + O <=> C3H3 + HCO""", +) + +entry( + index = 258, + label = "C4H4 + C2H <=> l-C6H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4 + C2H <=> l-C6H4 + H""", +) + +entry( + index = 259, + label = "nC4H5 + H <=> iC4H5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + H <=> iC4H5 + H""", +) + +entry( + index = 260, + label = "nC4H5 + HO2 <=> C2H3 + CH2CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + HO2 <=> C2H3 + CH2CO + OH""", +) + +entry( + index = 261, + label = "nC4H5 + O2 <=> CH2CHCHCHO + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + O2 <=> CH2CHCHCHO + O""", +) + +entry( + index = 262, + label = "nC4H5 + O2 <=> HCO + C2H3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + O2 <=> HCO + C2H3CHO""", +) + +entry( + index = 263, + label = "nC4H5 + C2H2 <=> C6H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+16,'cm^3/(mol*s)'), n=-1.33, Ea=(5400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + C2H2 <=> C6H6 + H""", +) + +entry( + index = 264, + label = "nC4H5 + C2H3 <=> C6H6 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.84e-13,'cm^3/(mol*s)'), n=7.07, Ea=(-3611,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is nC4H5 + C2H3 <=> C6H6 + H2""", +) + +entry( + index = 265, + label = "iC4H5 + H <=> C3H3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + H <=> C3H3 + CH3""", +) + +entry( + index = 266, + label = "iC4H5 + HO2 <=> C2H3 + CH2CO + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + HO2 <=> C2H3 + CH2CO + OH""", +) + +entry( + index = 267, + label = "iC4H5 + O2 <=> CH2CO + CH2CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + O2 <=> CH2CO + CH2CHO""", +) + +entry( + index = 268, + label = "iC4H5 + H <=> C4H5-2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H5 + H <=> C4H5-2 + H""", +) + +entry( + index = 269, + label = "C4H5-2 + HO2 <=> OH + C2H2 + CH3CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 + HO2 <=> OH + C2H2 + CH3CO""", +) + +entry( + index = 270, + label = "C4H5-2 + O2 <=> CH3CO + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 + O2 <=> CH3CO + CH2CO""", +) + +entry( + index = 271, + label = "C4H5-2 + C2H2 <=> C6H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 + C2H2 <=> C6H6 + H""", +) + +entry( + index = 272, + label = "C4H5-2 + C2H4 <=> C5H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H5-2 + C2H4 <=> C5H6 + CH3""", +) + +entry( + index = 273, + label = "C4H6 <=> C4H4 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 <=> C4H4 + H2""", +) + +entry( + index = 274, + label = "C4H6 + H <=> C2H4 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.46e+30,'cm^3/(mol*s)'), n=-4.34, Ea=(21647,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + H <=> C2H4 + C2H3""", +) + +entry( + index = 275, + label = "C4H6 + H <=> pC3H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + H <=> pC3H4 + CH3""", +) + +entry( + index = 276, + label = "C4H6 + H <=> aC3H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + H <=> aC3H4 + CH3""", +) + +entry( + index = 277, + label = "C4H6 + O <=> CH3CHCHCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + O <=> CH3CHCHCO + H""", +) + +entry( + index = 278, + label = "C4H6 + O <=> CH2CHCHCHO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + O <=> CH2CHCHCHO + H""", +) + +entry( + index = 279, + label = "C4H6 + HO2 <=> C4H6O25 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C4H6O25 + OH""", +) + +entry( + index = 280, + label = "C4H6 + HO2 <=> C2H3CHOCH2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C2H3CHOCH2 + OH""", +) + +entry( + index = 281, + label = "C4H6 + C2H3 <=> C6H6 + H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(3240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> C6H6 + H2 + H""", +) + +entry( + index = 282, + label = "C4H612 + H <=> C4H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + H <=> C4H6 + H""", +) + +entry( + index = 283, + label = "C4H612 + H <=> aC3H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + H <=> aC3H4 + CH3""", +) + +entry( + index = 284, + label = "C4H612 + H <=> pC3H4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + H <=> pC3H4 + CH3""", +) + +entry( + index = 285, + label = "C4H612 + O <=> CH2CO + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 + O <=> CH2CO + C2H4""", +) + +entry( + index = 286, + label = "C4H612 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H612 <=> C4H6""", +) + +entry( + index = 287, + label = "C4H6-2 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H6""", +) + +entry( + index = 288, + label = "C4H6-2 <=> C4H612", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H612""", +) + +entry( + index = 289, + label = "C4H6-2 + H <=> C4H612 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 + H <=> C4H612 + H""", +) + +entry( + index = 290, + label = "C4H6-2 + H <=> CH3 + pC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.5, Ea=(1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6-2 + H <=> CH3 + pC3H4""", +) + +entry( + index = 291, + label = "C2H3CHOCH2 <=> C4H6O23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(50600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H3CHOCH2 <=> C4H6O23""", +) + +entry( + index = 292, + label = "C4H6O23 <=> CH3CHCHCHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.95e+13,'s^-1'), n=0, Ea=(49400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6O23 <=> CH3CHCHCHO""", +) + +entry( + index = 293, + label = "C4H6O23 <=> C2H4 + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.75e+15,'s^-1'), n=0, Ea=(69300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H4 + CH2CO""", +) + +entry( + index = 294, + label = "C4H6O23 <=> C2H2 + CH2OCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H2 + CH2OCH2""", +) + +entry( + index = 295, + label = "C4H6O25 <=> C4H4O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+12,'s^-1'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H6O25 <=> C4H4O + H2""", +) + +entry( + index = 296, + label = "C4H4O <=> CO + pC3H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.78e+15,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4O <=> CO + pC3H4""", +) + +entry( + index = 297, + label = "C4H4O <=> C2H2 + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H4O <=> C2H2 + CH2CO""", +) + +entry( + index = 298, + label = "CH3CHCHCHO + H <=> CH3 + C2H3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH3 + C2H3CHO""", +) + +entry( + index = 299, + label = "CH3CHCHCHO + H <=> C3H6 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> C3H6 + HCO""", +) + +entry( + index = 300, + label = "C4H7 + H <=> C4H81", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C4H7 + H <=> C4H81""", +) + +entry( + index = 301, + label = "C4H7 + H <=> CH3 + aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+21,'cm^3/(mol*s)'), n=-2, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 + H <=> CH3 + aC3H5""", +) + +entry( + index = 302, + label = "C4H7 + HO2 <=> CH2O + OH + aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H7 + HO2 <=> CH2O + OH + aC3H5""", +) + +entry( + index = 303, + label = "iC4H7 + H <=> iC4H8", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC4H7 + H <=> iC4H8""", +) + +entry( + index = 304, + label = "iC4H7 + H <=> CH3CCH2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+45,'cm^3/(mol*s)'), n=-8.19, Ea=(37890,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H7 + H <=> CH3CCH2 + CH3""", +) + +entry( + index = 305, + label = "iC4H7 + O <=> CH2O + CH3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H7 + O <=> CH2O + CH3CCH2""", +) + +entry( + index = 306, + label = "iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH""", +) + +entry( + index = 307, + label = "C4H81 + H <=> pC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C4H81 + H <=> pC4H9""", +) + +entry( + index = 308, + label = "C4H81 + H <=> sC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C4H81 + H <=> sC4H9""", +) + +entry( + index = 309, + label = "C4H81 + H <=> C2H4 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + H <=> C2H4 + C2H5""", +) + +entry( + index = 310, + label = "C4H81 + H <=> C3H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + H <=> C3H6 + CH3""", +) + +entry( + index = 311, + label = "C4H81 + O <=> nC3H7 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-402,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H81 + O <=> nC3H7 + HCO""", +) + +entry( + index = 312, + label = "C4H81 + O <=> C4H7 + OH", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4470,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is C4H81 + O <=> C4H7 + OH""", +) + +entry( + index = 313, + label = "C4H82 + H <=> sC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C4H82 + H <=> sC4H9""", +) + +entry( + index = 314, + label = "C4H82 + H <=> C4H7 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + H <=> C4H7 + H2""", +) + +entry( + index = 315, + label = "C4H82 + O <=> C2H4 + CH3CHO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + O <=> C2H4 + CH3CHO""", +) + +entry( + index = 316, + label = "C4H82 + OH <=> C4H7 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + OH <=> C4H7 + H2O""", +) + +entry( + index = 317, + label = "C4H82 + O2 <=> C4H7 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(53300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + O2 <=> C4H7 + HO2""", +) + +entry( + index = 318, + label = "C4H82 + HO2 <=> C4H7 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + HO2 <=> C4H7 + H2O2""", +) + +entry( + index = 319, + label = "C4H82 + CH3 <=> C4H7 + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H82 + CH3 <=> C4H7 + CH4""", +) + +entry( + index = 320, + label = "iC4H8 + H <=> iC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC4H8 + H <=> iC4H9""", +) + +entry( + index = 321, + label = "iC4H8 + H <=> C3H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + H <=> C3H6 + CH3""", +) + +entry( + index = 322, + label = "iC4H8 + O <=> CH3 + CH3 + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + O <=> CH3 + CH3 + CH2CO""", +) + +entry( + index = 323, + label = "iC4H8 + O <=> iC3H7 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H8 + O <=> iC3H7 + HCO""", +) + +entry( + index = 324, + label = "pC4H9 + H <=> C4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is pC4H9 + H <=> C4H10""", +) + +entry( + index = 325, + label = "pC4H9 + H <=> C2H5 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + H <=> C2H5 + C2H5""", +) + +entry( + index = 326, + label = "pC4H9 + O <=> nC3H7 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + O <=> nC3H7 + CH2O""", +) + +entry( + index = 327, + label = "pC4H9 + HO2 <=> nC3H7 + OH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is pC4H9 + HO2 <=> nC3H7 + OH + CH2O""", +) + +entry( + index = 328, + label = "C3H6 + CH3 <=> sC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.7e+11,'cm^3/(mol*s)'), n=0, Ea=(7403.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.31e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(1831,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> sC4H9""", +) + +entry( + index = 329, + label = "sC4H9 + H <=> C4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H10""", +) + +entry( + index = 330, + label = "sC4H9 + H <=> C2H5 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + H <=> C2H5 + C2H5""", +) + +entry( + index = 331, + label = "sC4H9 + O <=> CH3CHO + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + O <=> CH3CHO + C2H5""", +) + +entry( + index = 332, + label = "sC4H9 + HO2 <=> CH3CHO + C2H5 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is sC4H9 + HO2 <=> CH3CHO + C2H5 + OH""", +) + +entry( + index = 333, + label = "C3H6 + CH3 <=> iC4H9", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8003.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(2431.1,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> iC4H9""", +) + +entry( + index = 334, + label = "iC4H9 + H <=> iC4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.27e+56,'cm^6/(mol^2*s)'), n=-11.74, Ea=(6430.8,'cal/mol'), T0=(1,'K')), alpha=0.506, T3=(1266.6,'K'), T1=(1266.6,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC4H10""", +) + +entry( + index = 335, + label = "iC4H9 + H <=> iC3H7 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+35,'cm^3/(mol*s)'), n=-5.83, Ea=(22470,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC3H7 + CH3""", +) + +entry( + index = 336, + label = "iC4H9 + O <=> iC3H7 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + O <=> iC3H7 + CH2O""", +) + +entry( + index = 337, + label = "iC4H9 + HO2 <=> iC3H7 + CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is iC4H9 + HO2 <=> iC3H7 + CH2O + OH""", +) + +entry( + index = 338, + label = "tC4H9 <=> iC4H8 + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+13,'s^-1'), n=0, Ea=(38150.4,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.9e+41,'cm^3/(mol*s)'), n=-7.36, Ea=(36631.7,'cal/mol'), T0=(1,'K')), alpha=0.293, T3=(649,'K'), T1=(60000,'K'), T2=(3425.9,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is tC4H9 <=> iC4H8 + H""", +) + +entry( + index = 339, + label = "tC4H9 + H <=> iC4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.47e+61,'cm^6/(mol^2*s)'), n=-12.94, Ea=(8000,'cal/mol'), T0=(1,'K')), T3=(1456.4,'K'), T1=(1000,'K'), T2=(10000.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC4H10""", +) + +entry( + index = 340, + label = "tC4H9 + H <=> iC3H7 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+36,'cm^3/(mol*s)'), n=-6.12, Ea=(25640,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC3H7 + CH3""", +) + +entry( + index = 341, + label = "tC4H9 + O <=> CH3COCH3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + O <=> CH3COCH3 + CH3""", +) + +entry( + index = 342, + label = "tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH""", +) + +entry( + index = 343, + label = "CH3COCH3 + H <=> H2 + CH2CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3COCH3 + H <=> H2 + CH2CO + CH3""", +) + +entry( + index = 344, + label = "CH3COCH3 + O <=> OH + CH2CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3COCH3 + O <=> OH + CH2CO + CH3""", +) + +entry( + index = 345, + label = "CH3COCH3 + OH <=> H2O + CH2CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3COCH3 + OH <=> H2O + CH2CO + CH3""", +) + +entry( + index = 346, + label = "nC3H7 + CH3 <=> C4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.68e+61,'cm^6/(mol^2*s)'), n=-13.24, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is nC3H7 + CH3 <=> C4H10""", +) + +entry( + index = 347, + label = "C2H5 + C2H5 <=> C4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.88e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.61e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5 + C2H5 <=> C4H10""", +) + +entry( + index = 348, + label = "iC3H7 + CH3 <=> iC4H10", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.4e+15,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.16e+61,'cm^6/(mol^2*s)'), n=-13.33, Ea=(3903.4,'cal/mol'), T0=(1,'K')), alpha=0.93106, T3=(1265.3,'K'), T1=(5469.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is iC3H7 + CH3 <=> iC4H10""", +) + +entry( + index = 349, + label = "C6H3 + H <=> C4H2 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H3 + H <=> C4H2 + C2H2""", +) + +entry( + index = 350, + label = "l-C6H4 + H <=> C6H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+78,'cm^3/(mol*s)'), n=-19.72, Ea=(31400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is l-C6H4 + H <=> C6H5""", +) + +entry( + index = 351, + label = "l-C6H4 + H <=> o-C6H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+54,'cm^3/(mol*s)'), n=-11.7, Ea=(34500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is l-C6H4 + H <=> o-C6H4 + H""", +) + +entry( + index = 352, + label = "C4H2 + C2H2 <=> o-C6H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+78,'cm^3/(mol*s)'), n=-19.31, Ea=(67920,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C4H2 + C2H2 <=> o-C6H4""", +) + +entry( + index = 353, + label = "o-C6H4 + OH <=> CO + C5H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is o-C6H4 + OH <=> CO + C5H5""", +) + +entry( + index = 354, + label = "C6H5CH3 + H <=> C6H6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + H <=> C6H6 + CH3""", +) + +entry( + index = 355, + label = "C6H5CH3 + O <=> OC6H4CH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3795,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH3 + O <=> OC6H4CH3 + H""", +) + +entry( + index = 356, + label = "C6H5CH2 + H <=> C6H5CH3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.1e+103,'cm^6/(mol^2*s)'), n=-24.63, Ea=(14590,'cal/mol'), T0=(1,'K')), alpha=0.431, T3=(383,'K'), T1=(152,'K'), T2=(4730,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C6H5CH2 + H <=> C6H5CH3""", +) + +entry( + index = 357, + label = "C6H5CH2 + H <=> C6H5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+66,'cm^3/(mol*s)'), n=-13.94, Ea=(64580,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + H <=> C6H5 + CH3""", +) + +entry( + index = 358, + label = "C6H5CH2 + O <=> C6H5CHO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + O <=> C6H5CHO + H""", +) + +entry( + index = 359, + label = "C6H5CH2 + HO2 <=> C6H5CHO + H + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2 + HO2 <=> C6H5CHO + H + OH""", +) + +entry( + index = 360, + label = "C6H5CH2OH + OH <=> C6H5CHO + H2O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2OH + OH <=> C6H5CHO + H2O + H""", +) + +entry( + index = 361, + label = "C6H5CH2OH + H <=> C6H5CHO + H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(8235,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2OH + H <=> C6H5CHO + H2 + H""", +) + +entry( + index = 362, + label = "C6H5CH2OH + H <=> C6H6 + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2OH + H <=> C6H6 + CH2OH""", +) + +entry( + index = 363, + label = "C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H""", +) + +entry( + index = 364, + label = "C6H5CHO + H <=> C6H6 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5CHO + H <=> C6H6 + HCO""", +) + +entry( + index = 365, + label = "OC6H4CH3 + H <=> HOC6H4CH3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+93,'cm^6/(mol^2*s)'), n=-21.84, Ea=(13880,'cal/mol'), T0=(1,'K')), alpha=0.043, T3=(304.2,'K'), T1=(60000,'K'), T2=(5896.4,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is OC6H4CH3 + H <=> HOC6H4CH3""", +) + +entry( + index = 366, + label = "OC6H4CH3 + H <=> C6H5O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OC6H4CH3 + H <=> C6H5O + CH3""", +) + +entry( + index = 367, + label = "OC6H4CH3 + O <=> C6H4O2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OC6H4CH3 + O <=> C6H4O2 + CH3""", +) + +entry( + index = 368, + label = "HOC6H4CH3 + H <=> C6H5CH3 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.21e+13,'cm^3/(mol*s)'), n=0, Ea=(7910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> C6H5CH3 + OH""", +) + +entry( + index = 369, + label = "HOC6H4CH3 + H <=> C6H5OH + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> C6H5OH + CH3""", +) + +entry( + index = 370, + label = "C6H5 + H <=> C6H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.6e+75,'cm^6/(mol^2*s)'), n=-16.3, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(0.1,'K'), T1=(584.9,'K'), T2=(6113,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C6H5 + H <=> C6H6""", +) + +entry( + index = 371, + label = "C6H6 + OH <=> C6H5OH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H6 + OH <=> C6H5OH + H""", +) + +entry( + index = 372, + label = "C6H6 + O <=> C6H5O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H6 + O <=> C6H5O + H""", +) + +entry( + index = 373, + label = "C6H6 + O <=> C5H5 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H6 + O <=> C5H5 + HCO""", +) + +entry( + index = 374, + label = "C6H5 <=> o-C6H4 + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+12,'s^-1'), n=0.616, Ea=(77313,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+84,'cm^3/(mol*s)'), n=-18.866, Ea=(90064,'cal/mol'), T0=(1,'K')), alpha=0.902, T3=(696,'K'), T1=(358,'K'), T2=(3856,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C6H5 <=> o-C6H4 + H""", +) + +entry( + index = 375, + label = "C6H5 + O2 <=> C6H5O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6120,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + O2 <=> C6H5O + O""", +) + +entry( + index = 376, + label = "C6H5 + O2 <=> C6H4O2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8980,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + O2 <=> C6H4O2 + H""", +) + +entry( + index = 377, + label = "C6H5 + O <=> C5H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + O <=> C5H5 + CO""", +) + +entry( + index = 378, + label = "C6H5 + OH <=> C6H5O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + OH <=> C6H5O + H""", +) + +entry( + index = 379, + label = "C6H5 + HO2 <=> C6H5O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5 + HO2 <=> C6H5O + OH""", +) + +entry( + index = 380, + label = "C6H4O2 <=> C5H4O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.4e+11,'s^-1'), n=0, Ea=(59000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H4O2 <=> C5H4O + CO""", +) + +entry( + index = 381, + label = "C6H4O2 + H <=> CO + C5H5O(1,3)", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H4O2 + H <=> CO + C5H5O(1,3)""", +) + +entry( + index = 382, + label = "C6H5O + H <=> C5H5 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5O + H <=> C5H5 + HCO""", +) + +entry( + index = 383, + label = "C6H5O + H <=> C5H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5O + H <=> C5H6 + CO""", +) + +entry( + index = 384, + label = "C6H5O <=> CO + C5H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.76e+54,'s^-1'), n=-12.06, Ea=(72800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5O <=> CO + C5H5""", +) + +entry( + index = 385, + label = "C6H5O + O <=> C6H4O2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+10,'cm^3/(mol*s)'), n=0.47, Ea=(795,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5O + O <=> C6H4O2 + H""", +) + +entry( + index = 386, + label = "C6H5OH <=> C5H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(60808,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C6H5OH <=> C5H6 + CO""", +) + +entry( + index = 387, + label = "C5H6 + H <=> C2H2 + aC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.74e+36,'cm^3/(mol*s)'), n=-6.18, Ea=(32890,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + H <=> C2H2 + aC3H5""", +) + +entry( + index = 388, + label = "C5H6 + H <=> lC5H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.27e+126,'cm^3/(mol*s)'), n=-32.3, Ea=(82348,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + H <=> lC5H7""", +) + +entry( + index = 389, + label = "C5H6 + O <=> C5H5O(1,3) + H", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(8.91e+12,'cm^3/(mol*s)'), n=-0.15, Ea=(590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=-0.06, Ea=(200,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is C5H6 + O <=> C5H5O(1,3) + H""", +) + +entry( + index = 390, + label = "C5H6 + O <=> nC4H5 + CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.7e+51,'cm^3/(mol*s)'), n=-11.09, Ea=(33240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H6 + O <=> nC4H5 + CO + H""", +) + +entry( + index = 391, + label = "C5H5 + H <=> C5H6", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+80,'cm^6/(mol^2*s)'), n=-18.28, Ea=(12994,'cal/mol'), T0=(1,'K')), alpha=0.068, T3=(400.7,'K'), T1=(4135.8,'K'), T2=(5501.9,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C5H5 + H <=> C5H6""", +) + +entry( + index = 392, + label = "C5H5 + O2 <=> C5H5O(2,4) + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.78e+15,'cm^3/(mol*s)'), n=-0.73, Ea=(48740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O2 <=> C5H5O(2,4) + O""", +) + +entry( + index = 393, + label = "C5H5 + O <=> C5H4O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.81e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(20,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O <=> C5H4O + H""", +) + +entry( + index = 394, + label = "C5H5 + O <=> nC4H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=-0.17, Ea=(440,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O <=> nC4H5 + CO""", +) + +entry( + index = 395, + label = "C5H5 + OH <=> C5H4OH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.51e+57,'cm^3/(mol*s)'), n=-12.18, Ea=(48350,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H4OH + H""", +) + +entry( + index = 396, + label = "C5H5 + OH <=> C5H5O(2,4) + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.36e+51,'cm^3/(mol*s)'), n=-10.46, Ea=(57100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H5O(2,4) + H""", +) + +entry( + index = 397, + label = "C5H5 + HO2 <=> C5H5O(2,4) + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.27e+29,'cm^3/(mol*s)'), n=-4.69, Ea=(11650,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + HO2 <=> C5H5O(2,4) + OH""", +) + +entry( + index = 398, + label = "C5H5 + OH <=> C5H5OH", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.49e+14,'cm^3/(mol*s)'), n=-0.85, Ea=(-2730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+43,'cm^3/(mol*s)'), n=-8.76, Ea=(18730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+59,'cm^3/(mol*s)'), n=-13.08, Ea=(33450,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H5OH""", +) + +entry( + index = 399, + label = "C5H5 + O2 <=> C5H4O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0.08, Ea=(18000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5 + O2 <=> C5H4O + OH""", +) + +entry( + index = 400, + label = "C5H5O(1,3) <=> c-C4H5 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(36000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H5O(1,3) <=> c-C4H5 + CO""", +) + +entry( + index = 401, + label = "C5H4O <=> C2H2 + C2H2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+41,'s^-1'), n=-7.87, Ea=(98700,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H4O <=> C2H2 + C2H2 + CO""", +) + +entry( + index = 402, + label = "C5H4O + H <=> CO + c-C4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H4O + H <=> CO + c-C4H5""", +) + +entry( + index = 403, + label = "C5H4O + O <=> CO + HCO + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-858,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C5H4O + O <=> CO + HCO + C3H3""", +) + +entry( + index = 404, + label = "c-C4H5 + H <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 + H <=> C4H6""", +) + +entry( + index = 405, + label = "c-C4H5 + H <=> C2H4 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 + H <=> C2H4 + C2H2""", +) + +entry( + index = 406, + label = "c-C4H5 + O <=> CH2CHO + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 + O <=> CH2CHO + C2H2""", +) + +entry( + index = 407, + label = "c-C4H5 + O2 <=> CH2CHO + CH2CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 + O2 <=> CH2CHO + CH2CO""", +) + +entry( + index = 408, + label = "c-C4H5 <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'s^-1'), n=0, Ea=(52000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 <=> C4H4 + H""", +) + +entry( + index = 409, + label = "c-C4H5 <=> C2H3 + C2H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is c-C4H5 <=> C2H3 + C2H2""", +) + +entry( + index = 410, + label = "aC3H5 + C2H3 <=> lC5H7 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is aC3H5 + C2H3 <=> lC5H7 + H""", +) + +entry( + index = 411, + label = "lC5H7 + O <=> C2H3CHO + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is lC5H7 + O <=> C2H3CHO + C2H3""", +) + +entry( + index = 412, + label = "lC5H7 + OH <=> C2H3CHO + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is lC5H7 + OH <=> C2H3CHO + C2H4""", +) + +entry( + index = 413, + label = "C2H5OH <=> CH3 + CH2OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(82000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+16,'cm^3/(mol*s)'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5OH <=> CH3 + CH2OH""", +) + +entry( + index = 414, + label = "C2H5OH <=> C2H4 + H2O", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H5OH <=> C2H4 + H2O""", +) + +entry( + index = 415, + label = "CH3CH2O <=> CH3CHO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.6e+34,'cm^3/(mol*s)'), n=-5.89, Ea=(25274,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH3CH2O <=> CH3CHO + H""", +) + +entry( + index = 416, + label = "CH3CH2O <=> CH3 + CH2O", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.35e+37,'cm^3/(mol*s)'), n=-6.96, Ea=(23800,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH3CH2O <=> CH3 + CH2O""", +) + +entry( + index = 417, + label = "CH3CH2O + CO <=> C2H5 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(468,'cm^3/(mol*s)'), n=3.16, Ea=(5380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CH2O + CO <=> C2H5 + CO2""", +) + +entry( + index = 418, + label = "CH3CH2O + H <=> CH3 + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CH2O + H <=> CH3 + CH2OH""", +) + +entry( + index = 419, + label = "CH3CH2O + H <=> C2H4 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CH2O + H <=> C2H4 + H2O""", +) + +entry( + index = 420, + label = "CH3CHOH + O2 <=> CH3CHO + HO2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(5017,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.43e+14,'cm^3/(mol*s)'), n=-1.2, Ea=(0,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH3CHOH + O2 <=> CH3CHO + HO2""", +) + +entry( + index = 421, + label = "CH3CHOH + H <=> C2H4 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOH + H <=> C2H4 + H2O""", +) + +entry( + index = 422, + label = "CH3CHOH + H <=> CH3 + CH2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOH + H <=> CH3 + CH2OH""", +) + +entry( + index = 423, + label = "CH3CHOH + HO2 <=> CH3CHO + OH + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CHOH + HO2 <=> CH3CHO + OH + OH""", +) + +entry( + index = 424, + label = "CH3CHOH <=> CH3CHO + H", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH3CHOH <=> CH3CHO + H""", +) + +entry( + index = 425, + label = "HOC2H4O2 <=> CH2O + CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+11,'s^-1'), n=0, Ea=(24500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HOC2H4O2 <=> CH2O + CH2O + OH""", +) + +entry( + index = 426, + label = "C2H5 + HO2 <=> CH3CH2O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> CH3CH2O + OH""", +) + +entry( + index = 427, + label = "CF3-CHF <=> CHF:CF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3-CHF <=> CHF:CF2 + F""", +) + +entry( + index = 428, + label = "CH2F + H <=> CH2* + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + H <=> CH2* + HF""", +) + +entry( + index = 429, + label = "CH2F + H <=> CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + H <=> CHF + H2""", +) + +entry( + index = 430, + label = "CHF3 + H <=> CH2F2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + H <=> CH2F2 + F""", +) + +entry( + index = 431, + label = "CH + HF <=> CF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH + HF <=> CF + H2""", +) + +entry( + index = 432, + label = "CO + F <=> CF:O", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 18.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CO + F <=> CF:O""", +) + +entry( + index = 433, + label = "CF:O + H <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + H <=> CO + HF""", +) + +entry( + index = 434, + label = "CH2F + O <=> CHF:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + O <=> CHF:O + H""", +) + +entry( + index = 435, + label = "CHF2 + O <=> CF2:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + O <=> CF2:O + H""", +) + +entry( + index = 436, + label = "CF3 + O <=> CF2:O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + O <=> CF2:O + F""", +) + +entry( + index = 437, + label = "CH2F + OH <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + OH <=> CH2O + HF""", +) + +entry( + index = 438, + label = "CHF2 + OH <=> CHF:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + OH <=> CHF:O + HF""", +) + +entry( + index = 439, + label = "CF3 + OH <=> CF2:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + OH <=> CF2:O + HF""", +) + +entry( + index = 440, + label = "CH2F + CF2 <=> CHF:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CHF:CF2 + H""", +) + +entry( + index = 441, + label = "CF:O + CHF2 <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CHF2 <=> CF2CO + HF""", +) + +entry( + index = 442, + label = "CF2CO + H <=> CHF2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2CO + H <=> CHF2 + CO""", +) + +entry( + index = 443, + label = "HF <=> H + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.12e+13,'cm^3/(mol*s)'), n=0, Ea=(99320,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'FC(F)F': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is HF <=> H + F""", +) + +entry( + index = 444, + label = "CH3F <=> CH2* + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3F <=> CH2* + HF""", +) + +entry( + index = 445, + label = "CHF + HF <=> CH2F2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF + HF <=> CH2F2""", +) + +entry( + index = 446, + label = "CHF3 <=> CF2 + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.41e+30,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF3 <=> CF2 + HF""", +) + +entry( + index = 447, + label = "CF4 <=> CF3 + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF4 <=> CF3 + F""", +) + +entry( + index = 448, + label = "CH2* + HF <=> CHF + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + HF <=> CHF + H2""", +) + +entry( + index = 449, + label = "CH3 + F <=> CH2* + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + F <=> CH2* + HF""", +) + +entry( + index = 450, + label = "CH3 + F <=> CH2F + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + F <=> CH2F + H""", +) + +entry( + index = 451, + label = "CHF + HF <=> CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.77e+06,'cm^3/(mol*s)'), n=1.35, Ea=(17900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + HF <=> CF2 + H2""", +) + +entry( + index = 452, + label = "CHF2 + H <=> CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H <=> CHF + HF""", +) + +entry( + index = 453, + label = "CHF2 + H <=> CF2 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H <=> CF2 + H2""", +) + +entry( + index = 454, + label = "CH2F + F <=> CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + F <=> CHF + HF""", +) + +entry( + index = 455, + label = "CF3 + H <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + H <=> CF2 + HF""", +) + +entry( + index = 456, + label = "CHF2 + F <=> CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + F <=> CF2 + HF""", +) + +entry( + index = 457, + label = "CF4 + H <=> CHF3 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + H <=> CHF3 + F""", +) + +entry( + index = 458, + label = "HCO + CH2F <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CH2F <=> CH2CO + HF""", +) + +entry( + index = 459, + label = "HCO + CHF2 <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CHFCO + HF""", +) + +entry( + index = 460, + label = "HCO + CF3 <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CF3 <=> CF2CO + HF""", +) + +entry( + index = 461, + label = "CH2F + O2 => CHF:O + O + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(28500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + O2 => CHF:O + O + H""", +) + +entry( + index = 462, + label = "CHF2 + O2 => CF2:O + O + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(16500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + O2 => CF2:O + O + H""", +) + +entry( + index = 463, + label = "CF3 + O2 <=> CF3O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + O2 <=> CF3O + O""", +) + +entry( + index = 464, + label = "CH2F + HO2 => CHF:O + OH + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + HO2 => CHF:O + OH + H""", +) + +entry( + index = 465, + label = "CHF2 + HO2 => CF2:O + OH + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + HO2 => CF2:O + OH + H""", +) + +entry( + index = 466, + label = "CF3 + HO2 <=> CF3O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CF3O + OH""", +) + +entry( + index = 467, + label = "CF3O <=> CF2:O + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'FC(F)F': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF3O <=> CF2:O + F""", +) + +entry( + index = 468, + label = "CF3O + H2 => CF2:O + HF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + H2 => CF2:O + HF + H""", +) + +entry( + index = 469, + label = "CF3O + H2O => CF2:O + HF + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + H2O => CF2:O + HF + OH""", +) + +entry( + index = 470, + label = "CF3O + CH4 => CF2:O + HF + CH3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + CH4 => CF2:O + HF + CH3""", +) + +entry( + index = 471, + label = "CF3O + C2H6 => CF2:O + HF + C2H5", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + C2H6 => CF2:O + HF + C2H5""", +) + +entry( + index = 472, + label = "CF3O + C2H4 => CF2:O + HF + C2H3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + C2H4 => CF2:O + HF + C2H3""", +) + +entry( + index = 473, + label = "CF3O + C2H2 => CF2:O + CH2:CF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + C2H2 => CF2:O + CH2:CF""", +) + +entry( + index = 474, + label = "CF3O + CH2O => CF2:O + HF + HCO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + CH2O => CF2:O + HF + HCO""", +) + +entry( + index = 475, + label = "CF3O + HCO => CF2:O + HF + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + HCO => CF2:O + HF + CO""", +) + +entry( + index = 476, + label = "CHF + O2 <=> CHF:O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(16500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + O2 <=> CHF:O + O""", +) + +entry( + index = 477, + label = "CF2 + O2 <=> CF2:O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + O2 <=> CF2:O + O""", +) + +entry( + index = 478, + label = "CHF + O <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + O <=> CO + HF""", +) + +entry( + index = 479, + label = "CF2 + O <=> CF:O + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + O <=> CF:O + F""", +) + +entry( + index = 480, + label = "CHF + OH <=> CHF:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + OH <=> CHF:O + H""", +) + +entry( + index = 481, + label = "CF2 + OH <=> CF2:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + OH <=> CF2:O + H""", +) + +entry( + index = 482, + label = "CHF + OH <=> HCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + OH <=> HCO + HF""", +) + +entry( + index = 483, + label = "CF2 + OH <=> CF:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + OH <=> CF:O + HF""", +) + +entry( + index = 484, + label = "CHF + HO2 <=> CHF:O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + HO2 <=> CHF:O + OH""", +) + +entry( + index = 485, + label = "CF2 + HO2 <=> CF2:O + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CF2:O + OH""", +) + +entry( + index = 486, + label = "CHF + HO2 <=> CH2F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + HO2 <=> CH2F + O2""", +) + +entry( + index = 487, + label = "CF2 + HO2 <=> CHF2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CHF2 + O2""", +) + +entry( + index = 488, + label = "CHF + H2O <=> CH2O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + H2O <=> CH2O + HF""", +) + +entry( + index = 489, + label = "CF2 + H2O <=> CHF:O + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + H2O <=> CHF:O + HF""", +) + +entry( + index = 490, + label = "CF2 <=> CF + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF2 <=> CF + F""", +) + +entry( + index = 491, + label = "CH2O + CHF <=> HCO + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CHF <=> HCO + CH2F""", +) + +entry( + index = 492, + label = "CH2O + CHF <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CHF <=> CH2CO + HF""", +) + +entry( + index = 493, + label = "CH2O + CF2 <=> HCO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CF2 <=> HCO + CHF2""", +) + +entry( + index = 494, + label = "CH2O + CF2 <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2O + CF2 <=> CHFCO + HF""", +) + +entry( + index = 495, + label = "HCO + CHF <=> CO + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CHF <=> CO + CH2F""", +) + +entry( + index = 496, + label = "HCO + CF2 <=> CO + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCO + CF2 <=> CO + CHF2""", +) + +entry( + index = 497, + label = "CF + O2 <=> CF:O + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + O2 <=> CF:O + O""", +) + +entry( + index = 498, + label = "CF + H2O <=> CHF:O + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + H2O <=> CHF:O + H""", +) + +entry( + index = 499, + label = "CF + H <=> C + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + H <=> C + HF""", +) + +entry( + index = 500, + label = "CF + O <=> CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + O <=> CO + F""", +) + +entry( + index = 501, + label = "CF + OH <=> CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + OH <=> CO + HF""", +) + +entry( + index = 502, + label = "CF + HO2 => CF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + HO2 => CF:O + OH""", +) + +entry( + index = 503, + label = "CF + CH3 => CH2:CF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + CH3 => CH2:CF + H""", +) + +entry( + index = 504, + label = "CF + C2H3 => C2HF + CH2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + C2H3 => C2HF + CH2""", +) + +entry( + index = 505, + label = "CF + CH2 => C2HF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + CH2 => C2HF + H""", +) + +entry( + index = 506, + label = "CF + CH2* => C2HF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + CH2* => C2HF + H""", +) + +entry( + index = 507, + label = "CF + CH4 => CH2:CHF + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + CH4 => CH2:CHF + H""", +) + +entry( + index = 508, + label = "CF + C2H4 => C2H2 + CH2F", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF + C2H4 => C2H2 + CH2F""", +) + +entry( + index = 509, + label = "CHF:O <=> CO + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'FC(F)F': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:O <=> CO + HF""", +) + +entry( + index = 510, + label = "CF2:O + H <=> CF:O + HF", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF2:O + H <=> CF:O + HF""", +) + +entry( + index = 511, + label = "CF2:O + H2O => CO2 + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:O + H2O => CO2 + HF + HF""", +) + +entry( + index = 512, + label = "CF2:O + OH => CO2 + F + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:O + OH => CO2 + F + HF""", +) + +entry( + index = 513, + label = "CF:O + O <=> CO2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + O <=> CO2 + F""", +) + +entry( + index = 514, + label = "CF:O + OH <=> CO2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + OH <=> CO2 + HF""", +) + +entry( + index = 515, + label = "CF:O + HO2 => CO2 + F + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + HO2 => CO2 + F + OH""", +) + +entry( + index = 516, + label = "CF:O + CH3 <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CH3 <=> CH2CO + HF""", +) + +entry( + index = 517, + label = "CF:O + CH2F <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CH2F <=> CHFCO + HF""", +) + +entry( + index = 518, + label = "CF:O + CF:O <=> CO + CF2:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CF:O <=> CO + CF2:O""", +) + +entry( + index = 519, + label = "CH3-CHF + H <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + H <=> C2H4 + HF""", +) + +entry( + index = 520, + label = "CH3-CF2 + H <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH2:CHF + HF""", +) + +entry( + index = 521, + label = "CHF2-CHF + H <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2:CF2 + HF""", +) + +entry( + index = 522, + label = "CH2F-CF2 + H <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 523, + label = "CH2F-CH2 + H <=> CH3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3 + CH2F""", +) + +entry( + index = 524, + label = "CH3-CHF + H <=> CH3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3 + CH2F""", +) + +entry( + index = 525, + label = "CH2F-CHF + H <=> CH2F + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F + CH2F""", +) + +entry( + index = 526, + label = "CHF2-CH2 + H <=> CH3 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", +) + +entry( + index = 527, + label = "CH3-CF2 + H <=> CH3 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", +) + +entry( + index = 528, + label = "CHF2-CHF + H <=> CH2F + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F + CHF2""", +) + +entry( + index = 529, + label = "CH2F-CF2 + H <=> CH2F + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F + CHF2""", +) + +entry( + index = 530, + label = "CF3-CH2 + H <=> CH3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3 + CF3""", +) + +entry( + index = 531, + label = "CF3-CHF + H <=> CF3 + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", +) + +entry( + index = 532, + label = "CHF2-CF2 + H <=> CHF2 + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2 + CHF2""", +) + +entry( + index = 533, + label = "CF3-CF2 + H <=> CHF2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2 + CF3""", +) + +entry( + index = 534, + label = "CH3 + CH2F <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2F <=> C2H4 + HF""", +) + +entry( + index = 535, + label = "CH2F + CH2F <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2:CHF + HF""", +) + +entry( + index = 536, + label = "CH3 + CHF2 <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH2:CHF + HF""", +) + +entry( + index = 537, + label = "CH2F + CHF2 <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 538, + label = "CH2F + CHF2 <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2:CF2 + HF""", +) + +entry( + index = 539, + label = "CH3 + CF3 <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH2:CF2 + HF""", +) + +entry( + index = 540, + label = "CHF2 + CHF2 <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF:CF2 + HF""", +) + +entry( + index = 541, + label = "CHF2 + CF3 <=> CF2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CF2:CF2 + HF""", +) + +entry( + index = 542, + label = "CF3 + CF3 <=> CF3-CF3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", +) + +entry( + index = 543, + label = "CH2F-CH2 + H <=> CH3-CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CHF + H""", +) + +entry( + index = 544, + label = "CHF2-CH2 + H <=> CH3-CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", +) + +entry( + index = 545, + label = "CH2F-CF2 + H <=> CHF2-CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF2-CHF + H""", +) + +entry( + index = 546, + label = "CH3F + CH2* <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CH2* <=> C2H4 + HF""", +) + +entry( + index = 547, + label = "CH2F2 + CH2* <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CH2* <=> CH2:CHF + HF""", +) + +entry( + index = 548, + label = "CHF3 + CH2* <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + CH2* <=> CH2:CF2 + HF""", +) + +entry( + index = 549, + label = "CF4 + CH2* <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + CH2* <=> CHF:CF2 + HF""", +) + +entry( + index = 550, + label = "CH4 + CHF <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + CHF <=> C2H4 + HF""", +) + +entry( + index = 551, + label = "CH3F + CHF <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CHF <=> CH2:CHF + HF""", +) + +entry( + index = 552, + label = "CH2F2 + CHF <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CH2:CF2 + HF""", +) + +entry( + index = 553, + label = "CH2F2 + CHF <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 554, + label = "CHF3 + CHF <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + CHF <=> CHF:CF2 + HF""", +) + +entry( + index = 555, + label = "CF4 + CHF <=> CF2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF4 + CHF <=> CF2:CF2 + HF""", +) + +entry( + index = 556, + label = "CH4 + CF2 <=> CH2:CHF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + CF2 <=> CH2:CHF + HF""", +) + +entry( + index = 557, + label = "CH3F + CF2 <=> CH2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CH2:CF2 + HF""", +) + +entry( + index = 558, + label = "CH3F + CF2 <=> CHF:CHF[Z] + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CHF:CHF[Z] + HF""", +) + +entry( + index = 559, + label = "CH2F2 + CF2 <=> CHF:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CF2 <=> CHF:CF2 + HF""", +) + +entry( + index = 560, + label = "CHF3 + CF2 <=> CF2:CF2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF3 + CF2 <=> CF2:CF2 + HF""", +) + +entry( + index = 561, + label = "CH3 + CH2F <=> CH4 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH4 + CHF""", +) + +entry( + index = 562, + label = "CH2F + CH2F <=> CH3F + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH3F + CHF""", +) + +entry( + index = 563, + label = "CHF2 + CH2F <=> CH2F2 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2F <=> CH2F2 + CHF""", +) + +entry( + index = 564, + label = "CF3 + CH2F <=> CHF3 + CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CH2F <=> CHF3 + CHF""", +) + +entry( + index = 565, + label = "CH3 + CHF2 <=> CH4 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH4 + CF2""", +) + +entry( + index = 566, + label = "CH2F + CHF2 <=> CH3F + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH3F + CF2""", +) + +entry( + index = 567, + label = "CHF2 + CHF2 <=> CH2F2 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CH2F2 + CF2""", +) + +entry( + index = 568, + label = "CF3 + CHF2 <=> CHF3 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CHF2 <=> CHF3 + CF2""", +) + +entry( + index = 569, + label = "CF3-CH2 + O2 => CF3 + CH2O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + O2 => CF3 + CH2O + O""", +) + +entry( + index = 570, + label = "CF3-CHF + O2 => CF3 + CHF:O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O2 => CF3 + CHF:O + O""", +) + +entry( + index = 571, + label = "CF3-CF2 + O2 => CF3 + CF2:O + O", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2:O + O""", +) + +entry( + index = 572, + label = "CH2F-CH2 + O <=> CH2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2CO + HF + H""", +) + +entry( + index = 573, + label = "CHF2-CH2 + O <=> CHFCO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CHFCO + HF + H""", +) + +entry( + index = 574, + label = "CF3-CH2 + O <=> CF2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CF2CO + HF + H""", +) + +entry( + index = 575, + label = "CH3-CHF + O <=> CH2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CH2CO + HF + H""", +) + +entry( + index = 576, + label = "CH2F-CHF + O <=> CHFCO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHFCO + HF + H""", +) + +entry( + index = 577, + label = "CHF2-CHF + O <=> CF2CO + HF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CF2CO + HF + H""", +) + +entry( + index = 578, + label = "CF3-CHF + O => CF3 + CF:O + H", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O => CF3 + CF:O + H""", +) + +entry( + index = 579, + label = "CH3-CF2 + O <=> CH2CO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CH2CO + HF + F""", +) + +entry( + index = 580, + label = "CH2F-CF2 + O <=> CHFCO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CHFCO + HF + F""", +) + +entry( + index = 581, + label = "CHF2-CF2 + O <=> CF2CO + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2CO + HF + F""", +) + +entry( + index = 582, + label = "CF3-CF2 + O => CF3 + CF:O + F", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O => CF3 + CF:O + F""", +) + +entry( + index = 583, + label = "CH2F-CH2 + O <=> CH2O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2O + CH2F""", +) + +entry( + index = 584, + label = "CHF2-CH2 + O <=> CH2O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", +) + +entry( + index = 585, + label = "CF3-CH2 + O <=> CH2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CH2O + CF3""", +) + +entry( + index = 586, + label = "CH3-CHF + O <=> CHF:O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CHF:O + CH3""", +) + +entry( + index = 587, + label = "CH2F-CHF + O <=> CHF:O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHF:O + CH2F""", +) + +entry( + index = 588, + label = "CHF2-CHF + O <=> CHF:O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CHF:O + CHF2""", +) + +entry( + index = 589, + label = "CF3-CHF + O <=> CHF:O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O <=> CHF:O + CF3""", +) + +entry( + index = 590, + label = "CH3-CF2 + O <=> CF2:O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CF2:O + CH3""", +) + +entry( + index = 591, + label = "CH2F-CF2 + O <=> CF2:O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CF2:O + CH2F""", +) + +entry( + index = 592, + label = "CHF2-CF2 + O <=> CF2:O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2:O + CHF2""", +) + +entry( + index = 593, + label = "CF3-CF2 + O <=> CF2:O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O <=> CF2:O + CF3""", +) + +entry( + index = 594, + label = "CH2F-CH2 + OH => CH2CO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + OH => CH2CO + HF + H2""", +) + +entry( + index = 595, + label = "CHF2-CH2 + OH => CHFCO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + OH => CHFCO + HF + H2""", +) + +entry( + index = 596, + label = "CF3-CH2 + OH => CF2CO + HF + H2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + OH => CF2CO + HF + H2""", +) + +entry( + index = 597, + label = "CH3-CHF + OH => CH2CO + H2 + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + OH => CH2CO + H2 + HF""", +) + +entry( + index = 598, + label = "CH2F-CHF + OH => CH2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + OH => CH2CO + HF + HF""", +) + +entry( + index = 599, + label = "CHF2-CHF + OH => CHFCO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + OH => CHFCO + HF + HF""", +) + +entry( + index = 600, + label = "CF3-CHF + OH => CF2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + OH => CF2CO + HF + HF""", +) + +entry( + index = 601, + label = "CH3-CF2 + OH => CH2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + OH => CH2CO + HF + HF""", +) + +entry( + index = 602, + label = "CH2F-CF2 + OH => CHFCO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + OH => CHFCO + HF + HF""", +) + +entry( + index = 603, + label = "CHF2-CF2 + OH => CF2CO + HF + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + OH => CF2CO + HF + HF""", +) + +entry( + index = 604, + label = "CF3-CF2 + OH => CF3 + CF:O + HF", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + OH => CF3 + CF:O + HF""", +) + +entry( + index = 605, + label = "CH3-CHF + HO2 => CH3 + CHF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + HO2 => CH3 + CHF:O + OH""", +) + +entry( + index = 606, + label = "CH3-CF2 + HO2 => CH3 + CF2:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 => CH3 + CF2:O + OH""", +) + +entry( + index = 607, + label = "CH2F-CH2 + HO2 => CH2F + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 => CH2F + CH2O + OH""", +) + +entry( + index = 608, + label = "CH2F-CHF + HO2 => CH2F + CHF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 => CH2F + CHF:O + OH""", +) + +entry( + index = 609, + label = "CH2F-CF2 + HO2 => CH2F + CF2:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 => CH2F + CF2:O + OH""", +) + +entry( + index = 610, + label = "CHF2-CH2 + HO2 => CHF2 + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 => CHF2 + CH2O + OH""", +) + +entry( + index = 611, + label = "CHF2-CHF + HO2 => CHF2 + CHF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 => CHF2 + CHF:O + OH""", +) + +entry( + index = 612, + label = "CHF2-CF2 + HO2 => CHF2 + CF2:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 => CHF2 + CF2:O + OH""", +) + +entry( + index = 613, + label = "CF3-CH2 + HO2 => CF3 + CH2O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 => CF3 + CH2O + OH""", +) + +entry( + index = 614, + label = "CF3-CHF + HO2 => CF3 + CHF:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + HO2 => CF3 + CHF:O + OH""", +) + +entry( + index = 615, + label = "CF3-CF2 + HO2 => CF3 + CF2:O + OH", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 => CF3 + CF2:O + OH""", +) + +entry( + index = 616, + label = "CH2:CHF <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.2e+15,'cm^3/(mol*s)'), n=1, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CHF <=> C2H2 + HF""", +) + +entry( + index = 617, + label = "CH2:CF2 <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CF2 <=> C2HF + HF""", +) + +entry( + index = 618, + label = "CHF:CHF[Z] <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] <=> C2HF + HF""", +) + +entry( + index = 619, + label = "CHF:CF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CF2 <=> C2F2 + HF""", +) + +entry( + index = 620, + label = "CH2* + CHF <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CHF <=> C2H2 + HF""", +) + +entry( + index = 621, + label = "CH2* + CF2 <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CF2 <=> C2HF + HF""", +) + +entry( + index = 622, + label = "CHF + CHF <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CHF <=> C2HF + HF""", +) + +entry( + index = 623, + label = "CHF + CF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", +) + +entry( + index = 624, + label = "CH2* + CHF <=> CH2:CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CHF <=> CH2:CHF""", +) + +entry( + index = 625, + label = "CH2* + CF2 <=> CH2:CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CF2 <=> CH2:CF2""", +) + +entry( + index = 626, + label = "CHF + CHF <=> CHF:CHF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CHF[Z]""", +) + +entry( + index = 627, + label = "CHF + CF2 <=> CHF:CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CF2 <=> CHF:CF2""", +) + +entry( + index = 628, + label = "CH2* + CHF <=> CH2:CF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CHF <=> CH2:CF + H""", +) + +entry( + index = 629, + label = "CH2* + CHF <=> CHF:CH[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CHF <=> CHF:CH[Z] + H""", +) + +entry( + index = 630, + label = "CH2* + CF2 <=> CF2:CH + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2* + CF2 <=> CF2:CH + H""", +) + +entry( + index = 631, + label = "CHF + CHF <=> CHF:CF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CF[Z] + H""", +) + +entry( + index = 632, + label = "CHF + CF2 <=> CF2:CF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF + CF2 <=> CF2:CF + H""", +) + +entry( + index = 633, + label = "CH2:CF + H <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + H <=> C2H2 + HF""", +) + +entry( + index = 634, + label = "CF2:CF2 <=> CF2 + CF2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CF2:CF2 <=> CF2 + CF2""", +) + +entry( + index = 635, + label = "CH2:CHF + H <=> CH2F-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH2F-CH2""", +) + +entry( + index = 636, + label = "CH2:CHF + H <=> CH3-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH3-CHF""", +) + +entry( + index = 637, + label = "CH2:CF2 + H <=> CHF2-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CHF2-CH2""", +) + +entry( + index = 638, + label = "CH2:CF2 + H <=> CH3-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CH3-CF2""", +) + +entry( + index = 639, + label = "CHF:CHF[Z] + H <=> CH2F-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + H <=> CH2F-CHF""", +) + +entry( + index = 640, + label = "CHF:CF2 + H <=> CHF2-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CHF2-CHF""", +) + +entry( + index = 641, + label = "CHF:CF2 + H <=> CH2F-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CH2F-CF2""", +) + +entry( + index = 642, + label = "CF2:CF2 + H <=> CHF2-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF2:CF2 + H <=> CHF2-CF2""", +) + +entry( + index = 643, + label = "C2H4 + F <=> CH2:CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.52e+14,'cm^3/(mol*s)'), n=0, Ea=(1198,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2H4 + F <=> CH2:CHF + H""", +) + +entry( + index = 644, + label = "CH2:CHF + F <=> CH2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CH2:CF2 + H""", +) + +entry( + index = 645, + label = "CH2:CHF + F <=> CHF:CHF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CHF:CHF[Z] + H""", +) + +entry( + index = 646, + label = "CHF:CHF[Z] + F <=> CHF:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + F <=> CHF:CF2 + H""", +) + +entry( + index = 647, + label = "CHF:CF2 + F <=> CF2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + F <=> CF2:CF2 + H""", +) + +entry( + index = 648, + label = "CH2:CHF + O <=> CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH2F + HCO""", +) + +entry( + index = 649, + label = "CHF:CHF[Z] + O <=> CH2F + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + O <=> CH2F + CF:O""", +) + +entry( + index = 650, + label = "CH2:CF2 + O <=> CHF2 + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF2 + O <=> CHF2 + HCO""", +) + +entry( + index = 651, + label = "CHF:CF2 + O <=> CHF2 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF2 + CF:O""", +) + +entry( + index = 652, + label = "CHF:CF2 + O <=> CF2 + CHF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CF2 + CHF:O""", +) + +entry( + index = 653, + label = "CHF:CF2 + O <=> CHF + CF2:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF + CF2:O""", +) + +entry( + index = 654, + label = "CF2:CF2 + O <=> CF2 + CF2:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF2 + O <=> CF2 + CF2:O""", +) + +entry( + index = 655, + label = "CH2:CHF + O <=> CH3 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH3 + CF:O""", +) + +entry( + index = 656, + label = "CHF:CF2 + OH <=> CF2:O + CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CF2:O + CH2F""", +) + +entry( + index = 657, + label = "CHF:CF2 + OH <=> CHF:O + CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CHF:O + CHF2""", +) + +entry( + index = 658, + label = "CH2:CF + O2 <=> CH2O + CF:O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2:CF + O2 <=> CH2O + CF:O""", +) + +entry( + index = 659, + label = "CHF:CH[Z] + O2 <=> CHF:O + HCO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + O2 <=> CHF:O + HCO""", +) + +entry( + index = 660, + label = "CHF:CF[Z] + O2 <=> CHF:O + CF:O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + O2 <=> CHF:O + CF:O""", +) + +entry( + index = 661, + label = "CF2:CH + O2 <=> CF2:O + HCO", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF2:CH + O2 <=> CF2:O + HCO""", +) + +entry( + index = 662, + label = "CF2:CF + O2 <=> CF2:O + CF:O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF2:CF + O2 <=> CF2:O + CF:O""", +) + +entry( + index = 663, + label = "CH2:CF + O <=> CH2CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + O <=> CH2CO + F""", +) + +entry( + index = 664, + label = "CHF:CH[Z] + O <=> CHFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + O <=> CHFCO + H""", +) + +entry( + index = 665, + label = "CHF:CF[Z] + O <=> CHFCO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + O <=> CHFCO + F""", +) + +entry( + index = 666, + label = "CF2:CH + O <=> CF2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CH + O <=> CF2CO + H""", +) + +entry( + index = 667, + label = "CF2:CF + O <=> CF2CO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + O <=> CF2CO + F""", +) + +entry( + index = 668, + label = "CH2:CF + OH <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH2CO + HF""", +) + +entry( + index = 669, + label = "CHF:CH[Z] + OH <=> CH2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2CO + HF""", +) + +entry( + index = 670, + label = "CHF:CF[Z] + OH <=> CHFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CHFCO + HF""", +) + +entry( + index = 671, + label = "CF2:CF + OH <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CF2CO + HF""", +) + +entry( + index = 672, + label = "CH2:CF + OH <=> CH3 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH3 + CF:O""", +) + +entry( + index = 673, + label = "CHF:CH[Z] + OH <=> CH2F + HCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2F + HCO""", +) + +entry( + index = 674, + label = "CHF:CF[Z] + OH <=> CH2F + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CH2F + CF:O""", +) + +entry( + index = 675, + label = "CF2:CF + OH <=> CHF2 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CHF2 + CF:O""", +) + +entry( + index = 676, + label = "C2HF + H <=> CH2:CF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2HF + H <=> CH2:CF""", +) + +entry( + index = 677, + label = "C2HF + H <=> CHF:CH[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2HF + H <=> CHF:CH[Z]""", +) + +entry( + index = 678, + label = "C2F2 + H <=> CHF:CF[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2F2 + H <=> CHF:CF[Z]""", +) + +entry( + index = 679, + label = "C2HF + O <=> CFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + O <=> CFCO + H""", +) + +entry( + index = 680, + label = "C2F2 + O <=> CFCO + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2F2 + O <=> CFCO + F""", +) + +entry( + index = 681, + label = "C2HF + OH <=> CHFCO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + OH <=> CHFCO + H""", +) + +entry( + index = 682, + label = "C2HF + OH <=> CH2F + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + OH <=> CH2F + CO""", +) + +entry( + index = 683, + label = "C2HF + OH <=> HCCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2HF + OH <=> HCCO + HF""", +) + +entry( + index = 684, + label = "C2F2 + OH <=> CF2CO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2F2 + OH <=> CF2CO + H""", +) + +entry( + index = 685, + label = "C2F2 + OH <=> CFCO + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C2F2 + OH <=> CFCO + HF""", +) + +entry( + index = 686, + label = "CH2F + CH2 <=> CH2:CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2 <=> CH2:CHF + H""", +) + +entry( + index = 687, + label = "CH2F + CH2 <=> C2H4 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2 <=> C2H4 + F""", +) + +entry( + index = 688, + label = "CHF2 + CH2 <=> CH2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CF2 + H""", +) + +entry( + index = 689, + label = "CHF2 + CH2 <=> CH2:CHF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CHF + F""", +) + +entry( + index = 690, + label = "CF3 + CH2 <=> CH2:CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CH2 <=> CH2:CF2 + F""", +) + +entry( + index = 691, + label = "CH2F + CH2* <=> CH2:CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2* <=> CH2:CHF + H""", +) + +entry( + index = 692, + label = "CH2F + CH2* <=> C2H4 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2* <=> C2H4 + F""", +) + +entry( + index = 693, + label = "CHF2 + CH2* <=> CH2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2* <=> CH2:CF2 + H""", +) + +entry( + index = 694, + label = "CHF2 + CH2* <=> CH2:CHF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2* <=> CH2:CHF + F""", +) + +entry( + index = 695, + label = "CF3 + CH2* <=> CH2:CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CH2* <=> CH2:CF2 + F""", +) + +entry( + index = 696, + label = "CH3 + CHF <=> CH2:CHF + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF <=> CH2:CHF + H""", +) + +entry( + index = 697, + label = "CH2F + CHF <=> CHF:CHF[Z] + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF <=> CHF:CHF[Z] + H""", +) + +entry( + index = 698, + label = "CH2F + CHF <=> CH2:CHF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF <=> CH2:CHF + F""", +) + +entry( + index = 699, + label = "CHF2 + CHF <=> CHF:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CF2 + H""", +) + +entry( + index = 700, + label = "CHF2 + CHF <=> CHF:CHF[Z] + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CHF[Z] + F""", +) + +entry( + index = 701, + label = "CF3 + CHF <=> CHF:CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3 + CHF <=> CHF:CF2 + F""", +) + +entry( + index = 702, + label = "CH3 + CF2 <=> CH2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3 + CF2 <=> CH2:CF2 + H""", +) + +entry( + index = 703, + label = "CH2F + CF2 <=> CH2:CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CH2:CF2 + F""", +) + +entry( + index = 704, + label = "CHF2 + CF2 <=> CF2:CF2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CF2:CF2 + H""", +) + +entry( + index = 705, + label = "CHF2 + CF2 <=> CHF:CF2 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CHF:CF2 + F""", +) + +entry( + index = 706, + label = "CHFCO + H <=> CH2F + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCO + H <=> CH2F + CO""", +) + +entry( + index = 707, + label = "CHFCO + O <=> CHF:O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHFCO + O <=> CHF:O + CO""", +) + +entry( + index = 708, + label = "CF2CO + O <=> CF2:O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2CO + O <=> CF2:O + CO""", +) + +entry( + index = 709, + label = "CFCO + H <=> CHF + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFCO + H <=> CHF + CO""", +) + +entry( + index = 710, + label = "CFCO + O <=> CF:O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFCO + O <=> CF:O + CO""", +) + +entry( + index = 711, + label = "HCCO + F <=> CHF + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is HCCO + F <=> CHF + CO""", +) + +entry( + index = 712, + label = "CFCO + F <=> CF2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CFCO + F <=> CF2 + CO""", +) + +entry( + index = 713, + label = "CF2:CF2 + F <=> CF3 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF2 + F <=> CF3 + CF2""", +) + +entry( + index = 714, + label = "CHF:CF[Z] + F <=> CHF + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CHF:CF[Z] + F <=> CHF + CF2""", +) + +entry( + index = 715, + label = "CF2:CF + F <=> CF2 + CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2:CF + F <=> CF2 + CF2""", +) + +entry( + index = 716, + label = "CF3CO <=> CF3 + CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), + shortDesc = """The chemkin file reaction is CF3CO <=> CF3 + CO""", +) + +entry( + index = 717, + label = "CF3CHO <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3CHO <=> CF2CO + HF""", +) + +entry( + index = 718, + label = "CF3CHO <=> CF3 + HCO", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3CHO <=> CF3 + HCO""", +) + +entry( + index = 719, + label = "CF3COF <=> CF3 + CF:O", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CF3COF <=> CF3 + CF:O""", +) + +entry( + index = 720, + label = "CF3CO + F <=> CF3 + CF:O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CO + F <=> CF3 + CF:O""", +) + +entry( + index = 721, + label = "CF3CO + F <=> CF4 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CO + F <=> CF4 + CO""", +) + +entry( + index = 722, + label = "CF3 <=> CF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF3 <=> CF2 + F""", +) + +entry( + index = 723, + label = "CF3-CF2 <=> CF2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", +) + +entry( + index = 724, + label = "CF3-CF2 + F <=> CF3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", +) + +entry( + index = 725, + label = "CF3O + CO <=> CO2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", +) + +entry( + index = 726, + label = "CF:O + CF2 <=> CF3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF:O + CF2 <=> CF3 + CO""", +) + +entry( + index = 727, + label = "F + F <=> F2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.68e+10,'cm^6/(mol^2*s)'), n=1, Ea=(6339,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is F + F <=> F2""", +) + +entry( + index = 728, + label = "CF2 + F2 <=> CF3 + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF2 + F2 <=> CF3 + F""", +) + +entry( + index = 729, + label = "H2 + F2 <=> HF + F + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is H2 + F2 <=> HF + F + H""", +) + +entry( + index = 730, + label = "C + F2 <=> CF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is C + F2 <=> CF + F""", +) + +entry( + index = 731, + label = "CH4 + F2 <=> CH3 + HF + F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH4 + F2 <=> CH3 + HF + F""", +) + +entry( + index = 732, + label = "OH + F2 <=> HF + F + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is OH + F2 <=> HF + F + O""", +) + +entry( + index = 733, + label = "CF3CHCH2 + OH <=> CF3COCH3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CF3COCH3 + H""", +) + +entry( + index = 734, + label = "CF3CHCH2 + H <=> C2H4 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + H <=> C2H4 + CF3""", +) + +entry( + index = 735, + label = "CF3CHCH2 + O <=> CH3CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + O <=> CH3CO + CF3""", +) + +entry( + index = 736, + label = "CF3CHCH2 + OH <=> CH3CHO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CH3CHO + CF3""", +) + +entry( + index = 737, + label = "CF3CHCH2 + CH3 <=> C3H6 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + CH3 <=> C3H6 + CF3""", +) + +entry( + index = 738, + label = "CF3CCH2 <=> C2H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 <=> C2H2 + CF3""", +) + +entry( + index = 739, + label = "CF3CCH2 + H <=> C2H3 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + H <=> C2H3 + CF3""", +) + +entry( + index = 740, + label = "CF3CCH2 + O <=> CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + O <=> CH2CO + CF3""", +) + +entry( + index = 741, + label = "CF3CCH2 + OH <=> CH2CO + CF3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + OH <=> CH2CO + CF3 + H""", +) + +entry( + index = 742, + label = "CF3CCH2 + CH3 <=> CH3CCH2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + CH3 <=> CH3CCH2 + CF3""", +) + +entry( + index = 743, + label = "CF3CCH + H <=> C2H2 + CF3", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.72e+12,'cm^3/(mol*s)'), n=1.74, Ea=(7700,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF3CCH + H <=> C2H2 + CF3""", + allow_max_rate_violation=True, +) + +entry( + index = 744, + label = "CF3CCH + O <=> HCCO + CF3", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(2010,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CF3CCH + O <=> HCCO + CF3""", +) + +entry( + index = 745, + label = "CF3CCH + OH <=> CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + OH <=> CH2CO + CF3""", +) + +entry( + index = 746, + label = "CF3CCH + CH3 <=> pC3H4 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + CH3 <=> pC3H4 + CF3""", +) + +entry( + index = 747, + label = "CF3COCH3 + H <=> CH2CO + H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COCH3 + H <=> CH2CO + H2 + CF3""", +) + +entry( + index = 748, + label = "CF3COCH3 + OH <=> CH2CO + H2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COCH3 + OH <=> CH2CO + H2O + CF3""", +) + +entry( + index = 749, + label = "CF3COCH3 + F <=> HF + CH2CO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3COCH3 + F <=> HF + CH2CO + CF3""", +) + +entry( + index = 750, + label = "CF3CCH + F <=> CF3 + C2HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + F <=> CF3 + C2HF""", +) + +entry( + index = 751, + label = "CH2:CF + CF3 <=> CH2CFCF3", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.812e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.526e+18,'cm^6/(mol^2*s)'), n=-14.527, Ea=(9004,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2:CF + CF3 <=> CH2CFCF3""", +) + +entry( + index = 752, + label = "CH2CFCF3 <=> CF3CCH + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.568e+10,'s^-1'), n=1.209, Ea=(79606,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.663e+47,'cm^3/(mol*s)'), n=-15.43, Ea=(88107,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2CFCF3 <=> CF3CCH + HF""", +) + +entry( + index = 753, + label = "CH2:CF + CF3 <=> CF3CCH + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.18e+13,'cm^3/(mol*s)'), n=0, Ea=(5880,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2:CF + CF3 <=> CF3CCH + HF""", +) + +entry( + index = 754, + label = "CH2CFCF3 + H <=> E-CHCFCF3 + H2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.197e+14,'cm^3/(mol*s)'), n=0, Ea=(20230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.188e+13,'cm^3/(mol*s)'), n=0, Ea=(21367,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2CFCF3 + H <=> E-CHCFCF3 + H2""", +) + +entry( + index = 755, + label = "CH2CFCF3 + F <=> E-CHCFCF3 + HF", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.363e+13,'cm^3/(mol*s)'), n=0, Ea=(3498,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.319e+13,'cm^3/(mol*s)'), n=0, Ea=(4207,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2CFCF3 + F <=> E-CHCFCF3 + HF""", +) + +entry( + index = 756, + label = "CH2CFCF3 + CH3 <=> E-CHCFCF3 + CH4", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.898e+13,'cm^3/(mol*s)'), n=0, Ea=(20905,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.078e+12,'cm^3/(mol*s)'), n=0, Ea=(21617,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2CFCF3 + CH3 <=> E-CHCFCF3 + CH4""", +) + +entry( + index = 757, + label = "CH2CFCF3 + CF3 <=> E-CHCFCF3 + CHF3", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.181e+12,'cm^3/(mol*s)'), n=0, Ea=(18063,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.041e+12,'cm^3/(mol*s)'), n=0, Ea=(18285,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2CFCF3 + CF3 <=> E-CHCFCF3 + CHF3""", +) + +entry( + index = 758, + label = "CH2CFCF3 + O <=> E-CHCFCF3 + OH", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.204e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8959,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.204e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8959,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> E-CHCFCF3 + OH""", +) + +entry( + index = 759, + label = "CH2CFCF3 + OH <=> E-CHCFCF3 + H2O", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(9.835e+13,'cm^3/(mol*s)'), n=0, Ea=(9357,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.651e+13,'cm^3/(mol*s)'), n=0, Ea=(10897,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> E-CHCFCF3 + H2O""", +) + +entry( + index = 760, + label = "CH2CFCF3 + O2 <=> E-CHCFCF3 + HO2", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.58e+13,'cm^3/(mol*s)'), n=0, Ea=(60010,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.58e+13,'cm^3/(mol*s)'), n=0, Ea=(60010,'cal/mol'), T0=(1,'K'))]), + shortDesc = """The chemkin file reaction is CH2CFCF3 + O2 <=> E-CHCFCF3 + HO2""", +) + +# entry( +# index = 761, +# label = "Z-CHCFCF3 <=> E-CHCFCF3", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(6.552e+09,'s^-1'), n=-0.654, Ea=(129,'cal/mol'), T0=(1,'K')), +# shortDesc = """The chemkin file reaction is Z-CHCFCF3 <=> E-CHCFCF3""", +# ) + +entry( + index = 762, + label = "E-CHCFCF3 + O <=> CHOCFCF3", + degeneracy = 1.0, + duplicate = True, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.581e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.775e+31,'cm^6/(mol^2*s)'), n=-17.096, Ea=(9613,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is E-CHCFCF3 + O <=> CHOCFCF3""", +) + +entry( + index = 763, + label = "E-CHCFCF3 + O <=> CHOCFCF3", + degeneracy = 1.0, + duplicate = True, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.581e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.955e+31,'cm^6/(mol^2*s)'), n=-17.107, Ea=(9405,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is Z-CHCFCF3 + O <=> CHOCFCF3""", + longDesc = "Z-CHCFCF3 changed to E-CHCFCF3" +) + +entry( + index = 764, + label = "CH3CFCF3 + O <=> CH3COFCF3", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.704e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.389e+39,'cm^6/(mol^2*s)'), n=-19.805, Ea=(12618,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CH3CFCF3 + O <=> CH3COFCF3""", +) + +entry( + index = 765, + label = "CH3CFCF3 + O <=> CH3 + CF3COF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.36e+11,'cm^3/(mol*s)'), n=-0.38, Ea=(1517,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CFCF3 + O <=> CH3 + CF3COF""", +) + +entry( + index = 766, + label = "CH3CFCF3 + O <=> CF3 + CH3COF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.22e+15,'cm^3/(mol*s)'), n=-0.568, Ea=(1637,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH3CFCF3 + O <=> CF3 + CH3COF""", +) + +entry( + index = 767, + label = "CH2CFCF3 + H <=> CH2:CHF + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.142e+10,'cm^3/(mol*s)'), n=0.71, Ea=(4841,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + H <=> CH2:CHF + CF3""", +) + +entry( + index = 768, + label = "CH2CFCF3 + O <=> CHOCFCF3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.761e+06,'cm^3/(mol*s)'), n=1.892, Ea=(1450,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CHOCFCF3 + H""", +) + +entry( + index = 769, + label = "CF3CFCO + H <=> CHOCFCF3", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.359e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.595e+15,'cm^6/(mol^2*s)'), n=-13.955, Ea=(4591,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """The chemkin file reaction is CF3CFCO + H <=> CHOCFCF3""", +) + +entry( + index = 770, + label = "CF3CFCO <=> CF3CF + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.037e+08,'s^-1'), n=0, Ea=(6462,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CFCO <=> CF3CF + CO""", +) + +entry( + index = 771, + label = "CH2CFCF3 + O <=> CH2COF + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.886e+11,'cm^3/(mol*s)'), n=0.293, Ea=(1843,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CH2COF + CF3""", +) + +entry( + index = 772, + label = "CH2CFCF3 + O <=> CF3COF + CH2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.057e+13,'cm^3/(mol*s)'), n=0, Ea=(5295,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CF3COF + CH2""", +) + +entry( + index = 773, + label = "CH2CFCF3 + OH <=> CH2OCHFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(41330,'cm^3/(mol*s)'), n=0.152, Ea=(14462,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH2OCHFCF3""", +) + +entry( + index = 774, + label = "CH2CFCF3 + OH <=> CHOHCHFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.475e+07,'cm^3/(mol*s)'), n=0, Ea=(20964,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CHOHCHFCF3""", +) + +entry( + index = 775, + label = "CH2CFCF3 + OH <=> CH2O + CF3-CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.73e+09,'cm^3/(mol*s)'), n=0, Ea=(19717,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH2O + CF3-CHF""", +) + +entry( + index = 776, + label = "CH2CFCF3 + OH <=> CF3 + CHFCHOH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.253e+06,'cm^3/(mol*s)'), n=1.262, Ea=(26900,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CF3 + CHFCHOH""", +) + +entry( + index = 777, + label = "CH2CFCF3 + OH <=> CH3COFCF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(142100,'cm^3/(mol*s)'), n=0, Ea=(9824,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH3COFCF3""", +) + +entry( + index = 778, + label = "CH2CFCF3 + OH <=> CH3 + CF3COF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.44e+09,'cm^3/(mol*s)'), n=0, Ea=(14327,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH3 + CF3COF""", +) + +entry( + index = 779, + label = "CH2CFCF3 + OH <=> CF3 + CH3COF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.565e+09,'cm^3/(mol*s)'), n=0, Ea=(13103,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CF3 + CH3COF""", +) + +entry( + index = 780, + label = "CH2CFCF3 + F <=> CH2:CF2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+14,'cm^3/(mol*s)'), n=0, Ea=(570,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + F <=> CH2:CF2 + CF3""", +) + +entry( + index = 781, + label = "CF3CCH + OH <=> HCCOH + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + OH <=> HCCOH + CF3""", +) + From 917197626cd44f4242cbc0c86b69d06cb994d7a7 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Wed, 28 Apr 2021 12:26:37 -0400 Subject: [PATCH 43/45] added 1,2_XY_interchange reaction family --- .../families/1,2_XY_interchange/groups.py | 193 ++++++++++++++++ .../families/1,2_XY_interchange/rules.py | 207 ++++++++++++++++++ .../training/dictionary.txt | 0 .../1,2_XY_interchange/training/reactions.py | 9 + input/kinetics/families/recommended.py | 1 + 5 files changed, 410 insertions(+) create mode 100644 input/kinetics/families/1,2_XY_interchange/groups.py create mode 100644 input/kinetics/families/1,2_XY_interchange/rules.py create mode 100644 input/kinetics/families/1,2_XY_interchange/training/dictionary.txt create mode 100644 input/kinetics/families/1,2_XY_interchange/training/reactions.py diff --git a/input/kinetics/families/1,2_XY_interchange/groups.py b/input/kinetics/families/1,2_XY_interchange/groups.py new file mode 100644 index 0000000000..27d4318383 --- /dev/null +++ b/input/kinetics/families/1,2_XY_interchange/groups.py @@ -0,0 +1,193 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_XY_interchange/groups" +shortDesc = u"" +longDesc = u""" + +X1-R2-R3-Y4 -> Y4-R2-R3-X1 + +Y = F,Cl,Br,I +X = F,Cl,Br,I,O +""" + +template(reactants=["XY"], products=["YX"], ownReverse=True) + +reversible = True + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*3', 1, '*4'], + ['FORM_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*2', 1, '*4'], +]) + +entry( + index = 0, + label = "XY", + group = "OR{YY,OY}", + kinetics = None, +) + +entry( + index = 1, + label = "YY", + group = +""" +1 *1 Val7 u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Val7 u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "FF", + group = +""" +1 *1 F1s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 F1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "ClCl", + group = +""" +1 *1 Cl1s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Cl1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "BrBr", + group = +""" +1 *1 Br1s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "FCl", + group = +""" +1 *1 F1s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Cl1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "FBr", + group = +""" +1 *1 F1s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "ClBr", + group = +""" +1 *1 Cl1s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Br1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "OY", + group = +""" +1 *1 O2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Val7 u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "OF", + group = +""" +1 *1 O2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 F1s u0 {3,S} +""", + kinetics = None, +) + + +entry( + index = 10, + label = "OCl", + group = +""" +1 *1 O2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Cl1s u0 {3,S} +""", + kinetics = None, +) + + +entry( + index = 11, + label = "OBr", + group = +""" +1 *1 O2s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Br1s u0 {3,S} +""", + kinetics = None, +) + + +tree( +""" +L1: XY + L2: YY + L3: FF + L3: ClCl + L3: BrBr + L3: FCl + L3: FBr + L3: ClBr + L2: OY + L3: OF + L3: OBr + L3: OCl +""" +) \ No newline at end of file diff --git a/input/kinetics/families/1,2_XY_interchange/rules.py b/input/kinetics/families/1,2_XY_interchange/rules.py new file mode 100644 index 0000000000..167a29e61a --- /dev/null +++ b/input/kinetics/families/1,2_XY_interchange/rules.py @@ -0,0 +1,207 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_XY_interchange/rules" +shortDesc = u"" +longDesc = u""" +Sources: +[1] Ju-Sung Kim, Laura M. Brandt, George L. Heard, and Bert E. Holmes. + Computational study of the threshold energy for the 1,2-interchange of X and R + (X, R = halogens, pseudohalogens, and monovalent hydrocarbon groups) on CH2XCH2R. + Canadian Journal of Chemistry. 94(12): 1038-1043. https://doi.org/10.1139/cjc-2016-0293 + + Table 1. Threshold energy barriers for interchange reactions (kJ/mol) calculated at + the B3PW91/6-311+G(2d,p) level of theory and basis set +""" + +entry( + index = 0, + label = "XY", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (250, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""default""", +) + +entry( + index = 1, + label = "YY", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (200, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""default""", +) + +entry( + index = 2, + label = "FF", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (289, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", +) + +entry( + index = 3, + label = "ClCl", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (183, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", +) + +entry( + index = 4, + label = "BrBr", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (141, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", +) + +entry( + index = 5, + label = "FCl", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (236, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", +) + +entry( + index = 6, + label = "ClBr", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (162, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", +) + +entry( + index = 7, + label = "FBr", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (216, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", +) + +entry( + index = 8, + label = "OY", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (250, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""default""", +) + +entry( + index = 9, + label = "OF", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (299, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", + longDesc = +u""" +Average of OCH3 and OH +""", +) + +entry( + index = 10, + label = "OCl", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (244.5, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", + longDesc = +u""" +Average of OCH3 and OH +""", +) + +entry( + index = 11, + label = "OBr", + kinetics = ArrheniusEP( + A = (1e+10, 's^-1'), + n = 0, + alpha = 0, + E0 = (222.5, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""E0 from Table 1 in [1]""", + longDesc = +u""" +Average of OCH3 and OH +""", +) \ No newline at end of file diff --git a/input/kinetics/families/1,2_XY_interchange/training/dictionary.txt b/input/kinetics/families/1,2_XY_interchange/training/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/1,2_XY_interchange/training/reactions.py b/input/kinetics/families/1,2_XY_interchange/training/reactions.py new file mode 100644 index 0000000000..a697a92cb9 --- /dev/null +++ b/input/kinetics/families/1,2_XY_interchange/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_XY_interchange/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 4eb9782c83..36a5fe3411 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -103,6 +103,7 @@ 'Br_Abstraction', 'Disproportionation-Y', 'XY_Addition_MultipleBond', + '1,2_XY_interchange', } # Surface chemistry families that are under development and not yet working well. From 219414fa201e19c6f550c3b82fce84ae64b9c3e6 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Wed, 19 May 2021 15:22:14 -0400 Subject: [PATCH 44/45] use `halogens_kinetics` py branch for testing --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 67938dae84..7895aa24d2 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -8,7 +8,7 @@ jobs: strategy: max-parallel: 5 env: # update this if needed to match a pull request on the RMG-database - RMG_PY_BRANCH: master + RMG_PY_BRANCH: halogens_kinetics defaults: run: shell: bash -l {0} From a0814022560e3340f35ed3f219e4a7efeca483f6 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 28 Jun 2021 12:26:07 -0400 Subject: [PATCH 45/45] added H abstraction training reaction --- .../H_Abstraction/training/dictionary.txt | 33 +++++++++++++++++++ .../H_Abstraction/training/reactions.py | 14 ++++++++ 2 files changed, 47 insertions(+) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index 181704e865..54ee05b445 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -7734,3 +7734,36 @@ multiplicity 2 7 *1 C u1 p0 c0 {6,D} {8,S} 8 H u0 p0 c0 {7,S} +CF3CH2OCH2CF3 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 *1 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +6 O u0 p2 c0 {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 F u0 p3 c0 {8,S} +12 *2 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +CF3CHOCH2CF3 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 F u0 p3 c0 {2,S} +4 F u0 p3 c0 {2,S} +5 *1 C u1 p0 c0 {2,S} {6,S} {12,S} +6 O u0 p2 c0 {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 F u0 p3 c0 {8,S} +10 F u0 p3 c0 {8,S} +11 F u0 p3 c0 {8,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index f4a01096bc..d60fea225b 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -52324,3 +52324,17 @@ """, ) +entry( + index = 43065, + label = "CF3CH2OCH2CF3 + OH <=> CF3CHOCH2CF3 + H2O_p", + degeneracy = 4.0, + kinetics = Arrhenius(A=(7.407e+11,'cm^3/(mol*s)'), n=0, Ea=(1.35,'kcal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """M062X""", + longDesc = +""" +M. Lily et al. / Journal of Fluorine Chemistry 161 (2014) 51–59 +http://dx.doi.org/10.1016/j.jfluchem.2014.02.009 +""", +) +