diff --git a/input/kinetics/families/1,2_Insertion_CO/training/dictionary.txt b/input/kinetics/families/1,2_Insertion_CO/training/dictionary.txt index 53ac7bb920..bb9d4f2041 100644 --- a/input/kinetics/families/1,2_Insertion_CO/training/dictionary.txt +++ b/input/kinetics/families/1,2_Insertion_CO/training/dictionary.txt @@ -200,3 +200,13 @@ multiplicity 2 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} +CHClO +1 *3 Cl u0 p3 c0 {3,S} +2 *4 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} + +ClH +1 *3 Cl u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/1,2_Insertion_CO/training/reactions.py b/input/kinetics/families/1,2_Insertion_CO/training/reactions.py index 0e3595f6fd..e732043c33 100644 --- a/input/kinetics/families/1,2_Insertion_CO/training/reactions.py +++ b/input/kinetics/families/1,2_Insertion_CO/training/reactions.py @@ -193,3 +193,17 @@ # """, # ) +entry( + index = 8, + label = "CHClO <=> CO + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+30,'s^-1'), n=-5.19, Ea=(92960,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CLCHO <=> CO + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CLCHO <=> CO + HCL +""", +) + diff --git a/input/kinetics/families/1,2_Insertion_carbene/training/dictionary.txt b/input/kinetics/families/1,2_Insertion_carbene/training/dictionary.txt index 351241fb44..344578e1a6 100644 --- a/input/kinetics/families/1,2_Insertion_carbene/training/dictionary.txt +++ b/input/kinetics/families/1,2_Insertion_carbene/training/dictionary.txt @@ -1,10 +1,10 @@ benzene -1 *2 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {10,S} -5 C u0 p0 c0 {4,S} {6,D} {11,S} -6 C u0 p0 c0 {1,S} {5,D} {12,S} +1 *2 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} 7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} @@ -13,25 +13,25 @@ benzene 12 H u0 p0 c0 {6,S} CH2CCH2 -1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 C u0 p0 c0 {2,D} {6,S} {7,S} +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} 4 *3 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} CH3CCCH3_r1 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {4,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} 5 *3 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} CH3CHCH2 1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} @@ -45,19 +45,19 @@ CH3CHCH2 9 H u0 p0 c0 {3,S} CH3CH2CCCH3 -1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {5,S} -5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -6 *3 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,T} +5 C u0 p0 c0 {3,S} {4,T} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} CH3CCH 1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} @@ -69,27 +69,27 @@ CH3CCH 7 H u0 p0 c0 {3,S} CH3CHCHCH3 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} 5 *3 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} CH3CH2CCH -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,T} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {3,T} {10,S} -5 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} @@ -100,64 +100,64 @@ CH2 3 H u0 p0 c0 {1,S} CH2CHCHCH2_r2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} CH2CHCHCH2_r1 -1 *2 C u0 p0 c0 {2,D} {5,S} {6,S} -2 C u0 p0 c0 {1,D} {3,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {9,S} {10,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *2 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} CH3CHCCH2 1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,D} -4 C u0 p0 c0 {3,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} 5 *3 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} CH3CCCH3 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,T} -3 *2 C u0 p0 c0 {2,T} {4,S} -4 *1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,T} +4 *2 C u0 p0 c0 {2,S} {3,T} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} CH2C(CH3)CH3 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 *3 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} @@ -176,21 +176,21 @@ C2H2 4 H u0 p0 c0 {2,S} toluene -1 *2 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {10,S} -5 C u0 p0 c0 {4,S} {6,D} {11,S} -6 C u0 p0 c0 {1,S} {5,D} {12,S} -7 *1 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {7,S} +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} CH3CCH_r2 1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} @@ -211,28 +211,28 @@ CH3CCH_r1 7 *3 H u0 p0 c0 {3,S} CH2C(CH3)CHCH2 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {4,D} {12,S} {13,S} -6 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 *3 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} CH3CH2CHCH2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,D} {10,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} 4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} @@ -332,3 +332,119 @@ FCF_p123 4 *2 H u0 p0 c0 {3,S} 5 *3 H u0 p0 c0 {3,S} +CH2Cl2 +1 Cl u0 p3 c0 {3,S} +2 *2 Cl u0 p3 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} + +CHCl +1 Cl u0 p3 c0 {2,S} +2 *1 C u0 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +ClH +1 *2 Cl u0 p3 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} + +Br2 +1 *2 Br u0 p3 c0 {2,S} +2 *3 Br u0 p3 c0 {1,S} + +CBr2F2 +1 *2 Br u0 p3 c0 {5,S} +2 *3 Br u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CHClF2 +1 *2 Cl u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *3 H u0 p0 c0 {4,S} + +BrH +1 *2 Br u0 p3 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} + +CHBrF2 +1 *2 Br u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *3 H u0 p0 c0 {4,S} + +CF4 +1 *2 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 *3 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +C2F6 +1 *2 F u0 p3 c0 {8,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +8 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} + +CH3Cl +1 *2 Cl u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} + +CHCl3 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 *2 Cl u0 p3 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *3 H u0 p0 c0 {4,S} + +CCl2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 *1 C u0 p1 c0 {1,S} {2,S} + +Cl2 +1 *2 Cl u0 p3 c0 {2,S} +2 *3 Cl u0 p3 c0 {1,S} + +CCl4 +1 *2 Cl u0 p3 c0 {5,S} +2 *3 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 Cl u0 p3 c0 {5,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CCl2F2 +1 *2 Cl u0 p3 c0 {5,S} +2 *3 Cl u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CHCl3-2 +1 *2 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {4,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +C2HCl5 +1 *2 Cl u0 p3 c0 {7,S} +2 Cl u0 p3 c0 {6,S} +3 Cl u0 p3 c0 {6,S} +4 Cl u0 p3 c0 {7,S} +5 Cl u0 p3 c0 {7,S} +6 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +7 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {6,S} + diff --git a/input/kinetics/families/1,2_Insertion_carbene/training/reactions.py b/input/kinetics/families/1,2_Insertion_carbene/training/reactions.py index 00ceb33c97..f78d58b9e2 100644 --- a/input/kinetics/families/1,2_Insertion_carbene/training/reactions.py +++ b/input/kinetics/families/1,2_Insertion_carbene/training/reactions.py @@ -359,3 +359,144 @@ shortDesc = """From NIST CH2F2 model""", ) +entry( + index = 15, + label = "CH2Cl2 <=> CHCl + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.82e+37,'s^-1'), n=-7.43, Ea=(85730,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CL2 <=> CHCL + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL2 <=> CHCL + HCL +""", +) + +entry( + index = 16, + label = "Br2 + CF2_r1 <=> CBr2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+09,'cm^3/(mol*s)'), n=0, Ea=(1030,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF2 + BR2 <=> CF2BR2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF2 + BR2 <=> CF2BR2 +""", +) + +entry( + index = 17, + label = "CHClF2 <=> CF2_r1 + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.41e+13,'s^-1'), n=0, Ea=(53465,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2CL <=> CF2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2CL <=> CF2 + HCL +""", +) + +entry( + index = 18, + label = "BrH + CF2_r1 <=> CHBrF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.14e+11,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF2 + HBR <=> CHF2BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF2 + HBR <=> CHF2BR +""", +) + +entry( + index = 19, + label = "CF4 + CF2_r1 => C2F6", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(51000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF4 + CF2 => CF3-CF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF4 + CF2 => CF3-CF3 +""", +) + +entry( + index = 20, + label = "CH3Cl <=> CH2 + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+28,'s^-1'), n=-5.15, Ea=(109670,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CL <=> CH2(S) + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CL <=> CH2(S) + HCL +""", +) + +entry( + index = 21, + label = "CHCl3 <=> CCl2 + ClH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.2e+12,'s^-1'), n=0, Ea=(51500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL3 <=> CCL2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL3 <=> CCL2 + HCL +""", +) + +entry( + index = 22, + label = "Cl2 + CCl2 <=> CCl4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CCL2 + CL2 <=> CCL4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CCL2 + CL2 <=> CCL4 +""", +) + +entry( + index = 23, + label = "Cl2 + CF2_r1 <=> CCl2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.21e+08,'cm^3/(mol*s)'), n=0, Ea=(2110,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF2 + CL2 <=> CF2CL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF2 + CL2 <=> CF2CL2 +""", +) + +entry( + index = 24, + label = "CHCl3-2 + CCl2 <=> C2HCl5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.39e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CCL2 + CHCL3 <=> C2HCL5""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CCL2 + CHCL3 <=> C2HCL5 +""", +) + diff --git a/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt b/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt index 04fa85ec00..d9fd2b3d9d 100644 --- a/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt @@ -112,3 +112,18 @@ multiplicity 2 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} +CH2Cl +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH2ClO +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 *2 O u1 p2 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/Birad_R_Recombination/training/reactions.py b/input/kinetics/families/Birad_R_Recombination/training/reactions.py index cd6ab6d0ef..d8f7ba515a 100644 --- a/input/kinetics/families/Birad_R_Recombination/training/reactions.py +++ b/input/kinetics/families/Birad_R_Recombination/training/reactions.py @@ -175,3 +175,17 @@ """, ) +entry( + index = 8, + label = "O + CH2Cl <=> CH2ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.29e+15,'cm^3/(mol*s)'), n=-1.98, Ea=(1100,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CL + O <=> CH2CLO""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL + O <=> CH2CLO +""", +) + diff --git a/input/kinetics/families/CO_Disproportionation/training/dictionary.txt b/input/kinetics/families/CO_Disproportionation/training/dictionary.txt index 8775c2ac05..92a136ed17 100644 --- a/input/kinetics/families/CO_Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/CO_Disproportionation/training/dictionary.txt @@ -624,3 +624,111 @@ BrHO 2 *1 O u0 p2 c0 {1,S} {3,S} 3 *4 H u0 p0 c0 {2,S} +ClO +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 *1 O u1 p2 c0 {1,S} + +ClHO +1 Cl u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 *4 H u0 p0 c0 {2,S} + +CClO +multiplicity 2 +1 *4 Cl u0 p3 c0 {3,S} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u1 p0 c0 {1,S} {2,D} + +ClH +1 *4 Cl u0 p3 c0 {2,S} +2 *1 H u0 p0 c0 {1,S} + +ClO-2 +multiplicity 2 +1 *4 Cl u0 p3 c0 {2,S} +2 *1 O u1 p2 c0 {1,S} + +ClHO-2 +1 *4 Cl u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +Cl +multiplicity 2 +1 *1 Cl u1 p3 c0 + +Cl2 +1 *1 Cl u0 p3 c0 {2,S} +2 *4 Cl u0 p3 c0 {1,S} + +CFO +multiplicity 2 +1 *4 F u0 p3 c0 {3,S} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u1 p0 c0 {1,S} {2,D} + +FH-2 +1 *4 F u0 p3 c0 {2,S} +2 *1 H u0 p0 c0 {1,S} + +CFO-2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *1 C u1 p0 c0 {1,S} {2,D} + +CF2O +1 F u0 p3 c0 {4,S} +2 *4 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,D} + +F2 +1 *1 F u0 p3 c0 {2,S} +2 *4 F u0 p3 c0 {1,S} + +ClH-2 +1 *1 Cl u0 p3 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +C2Cl2F3 +multiplicity 2 +1 Cl u0 p3 c0 {7,S} +2 Cl u0 p3 c0 {7,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 F u0 p3 c0 {6,S} +6 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +7 *1 C u1 p0 c0 {1,S} {2,S} {6,S} + +C2HCl2F3 +1 Cl u0 p3 c0 {6,S} +2 Cl u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 *4 H u0 p0 c0 {6,S} + +CClFO +1 *4 Cl u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,D} + +CCl2F +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} + +CHCl2F +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *4 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/CO_Disproportionation/training/reactions.py b/input/kinetics/families/CO_Disproportionation/training/reactions.py index ffc8e55b1d..0e369d12f9 100644 --- a/input/kinetics/families/CO_Disproportionation/training/reactions.py +++ b/input/kinetics/families/CO_Disproportionation/training/reactions.py @@ -611,3 +611,200 @@ """, ) +entry( + index = 42, + label = "HCO + ClO <=> ClHO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HCO + CLO <=> CO + HOCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HCO + CLO <=> CO + HOCL +""", +) + +entry( + index = 43, + label = "CClO + H <=> ClH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is H + CLCO <=> CO + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: H + CLCO <=> CO + HCL +""", +) + +entry( + index = 44, + label = "CClO + O <=> ClO-2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is O + CLCO <=> CO + CLO""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: O + CLCO <=> CO + CLO +""", +) + +entry( + index = 45, + label = "CClO + OH <=> ClHO-2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is OH + CLCO <=> CO + HOCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: OH + CLCO <=> CO + HOCL +""", +) + +entry( + index = 46, + label = "CClO + Cl <=> Cl2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CL + CLCO <=> CO + CL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CL + CLCO <=> CO + CL2 +""", +) + +entry( + index = 47, + label = "CFO + H <=> FH-2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF:O + H <=> CO + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF:O + H <=> CO + HF +""", +) + +entry( + index = 48, + label = "HCO + CF => CHF-2 + CO", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF + HCO => CHF + CO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF + HCO => CHF + CO +""", +) + +entry( + index = 49, + label = "CFO-2 + CFO <=> CF2O + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF:O + CF:O <=> CO + CF2:O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF:O + CF:O <=> CO + CF2:O +""", +) + +entry( + index = 50, + label = "CO + F2 <=> F + CFO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is F2 + CO <=> CF:O + F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: F2 + CO <=> CF:O + F +""", +) + +entry( + index = 51, + label = "HCO + Cl <=> ClH-2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CL + HCO <=> CO + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CL + HCO <=> CO + HCL +""", +) + +entry( + index = 52, + label = "CClO + Cl <=> Cl2 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CCLO + CL <=> CO + CL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CCLO + CL <=> CO + CL2 +""", +) + +entry( + index = 53, + label = "HCO + C2Cl2F3 <=> C2HCl2F3 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CCL2 + HCO <=> CF3CCL2H + CO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CCL2 + HCO <=> CF3CCL2H + CO +""", +) + +entry( + index = 54, + label = "CFO-2 + CClO <=> CClFO + CO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CCLO + CF:O <=> CFCLO + CO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CCLO + CF:O <=> CFCLO + CO +""", +) + +entry( + index = 55, + label = "HCO + CCl2F <=> CHCl2F + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CFCL2 + HCO <=> CO + CHFCL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CFCL2 + HCO <=> CO + CHFCL2 +""", +) + diff --git a/input/kinetics/families/Disproportionation/training/dictionary.txt b/input/kinetics/families/Disproportionation/training/dictionary.txt index 8482192f5b..749709d387 100644 --- a/input/kinetics/families/Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/Disproportionation/training/dictionary.txt @@ -1683,3 +1683,241 @@ C3HF3 6 *2 C u0 p0 c0 {5,T} {7,S} 7 H u0 p0 c0 {6,S} +CH2ClO +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 *3 O u1 p2 c0 {3,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CHClO +1 Cl u0 p3 c0 {3,S} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +C2H4Cl +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H4Cl-2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H5Cl +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {3,S} + +C2H3Cl +1 Cl u0 p3 c0 {2,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +Cl +multiplicity 2 +1 *1 Cl u1 p3 c0 + +ClH +1 *1 Cl u0 p3 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +ClO +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 *1 O u1 p2 c0 {1,S} + +ClHO +1 Cl u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 *4 H u0 p0 c0 {2,S} + +C2H4Cl-3 +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H3Cl-2 +1 Cl u0 p3 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2H3Cl2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {7,S} +5 *4 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C2H2Cl2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +C2H3Cl2-2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *3 C u1 p0 c0 {3,S} {6,S} {7,S} +5 *4 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C2H2Cl2-2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *3 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} + +C2H3Cl2-3 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *4 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H2Cl2-3 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {4,D} {5,S} {6,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2H2Cl3 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +6 *4 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C2HCl3 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +C2H2Cl3-2 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {5,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 *3 C u1 p0 c0 {3,S} {4,S} {7,S} +6 *4 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +C2HCl3-2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {5,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {6,S} +6 H u0 p0 c0 {5,S} + +C2HCl4 +multiplicity 2 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {6,S} +4 Cl u0 p3 c0 {6,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 *3 C u1 p0 c0 {3,S} {4,S} {5,S} +7 *4 H u0 p0 c0 {5,S} + +C2Cl4 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {6,S} +4 Cl u0 p3 c0 {6,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *3 C u0 p0 c0 {3,S} {4,S} {5,D} + +C2H2Cl +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2HCl +1 Cl u0 p3 c0 {3,S} +2 *2 C u0 p0 c0 {3,T} {4,S} +3 *3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +C2H2Cl-2 +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *3 C u1 p0 c0 {2,D} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +C2HCl-2 +1 Cl u0 p3 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,T} +3 *3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} + +C2HCl2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *3 C u1 p0 c0 {2,S} {3,D} +5 *4 H u0 p0 c0 {3,S} + +C2Cl2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {1,S} {4,T} +4 *3 C u0 p0 c0 {2,S} {3,T} + diff --git a/input/kinetics/families/Disproportionation/training/reactions.py b/input/kinetics/families/Disproportionation/training/reactions.py index 26b5d7a4bf..6f2a4345cb 100644 --- a/input/kinetics/families/Disproportionation/training/reactions.py +++ b/input/kinetics/families/Disproportionation/training/reactions.py @@ -5881,3 +5881,369 @@ """, ) +entry( + index = 316, + label = "CH2ClO + O2 <=> HO2 + CHClO", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(1856,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CLO + O2 <=> CLCHO + HO2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CLO + O2 <=> CLCHO + HO2 +""", +) + +entry( + index = 317, + label = "C2H4Cl + C2H4Cl-2 => C2H5Cl + C2H3Cl", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CHCL + CH3CHCL => C2H3CL + C2H5CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CHCL + CH3CHCL => C2H3CL + C2H5CL +""", +) + +entry( + index = 318, + label = "C2H4Cl-2 + O2 => HO2 + C2H3Cl", + degeneracy = 6.0, + reversible = False, + kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is O2 + CH3CHCL => C2H3CL + HO2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: O2 + CH3CHCL => C2H3CL + HO2 +""", +) + +entry( + index = 319, + label = "C2H4Cl-2 + H <=> H2 + C2H3Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CHCL + H <=> C2H3CL + H2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CHCL + H <=> C2H3CL + H2 +""", +) + +entry( + index = 320, + label = "C2H4Cl-2 + O <=> HO-2 + C2H3Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CHCL + O <=> C2H3CL + OH""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CHCL + O <=> C2H3CL + OH +""", +) + +entry( + index = 321, + label = "C2H4Cl-2 + HO <=> H2O + C2H3Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CHCL + OH <=> C2H3CL + H2O""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CHCL + OH <=> C2H3CL + H2O +""", +) + +entry( + index = 322, + label = "C2H4Cl-2 + Cl <=> ClH + C2H3Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CHCL + CL <=> C2H3CL + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CHCL + CL <=> C2H3CL + HCL +""", +) + +entry( + index = 323, + label = "C2H5 + Cl <=> ClH + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5 + CL <=> C2H4 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5 + CL <=> C2H4 + HCL +""", +) + +entry( + index = 324, + label = "CH3CO + Cl <=> ClH + C2H2O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CO + CL <=> CH2CO + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CO + CL <=> CH2CO + HCL +""", +) + +entry( + index = 325, + label = "CH3O-3 + Cl <=> ClH + CH2O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CL + CH3O <=> HCL + CH2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CL + CH3O <=> HCL + CH2O +""", +) + +entry( + index = 326, + label = "CH3O + Cl <=> ClH + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CL + CH2OH <=> HCL + CH2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CL + CH2OH <=> HCL + CH2O +""", +) + +entry( + index = 327, + label = "CH3O-3 + ClO <=> ClHO + CH2O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CLO + CH3O <=> HOCL + CH2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CLO + CH3O <=> HOCL + CH2O +""", +) + +entry( + index = 328, + label = "C2H4Cl-2 + Cl <=> ClH + C2H3Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CHCL + CL <=> C2H3CL + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CHCL + CL <=> C2H3CL + HCL +""", +) + +entry( + index = 329, + label = "C2H4Cl-3 + Cl <=> ClH + C2H3Cl-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CH2CL + CL <=> C2H3CL + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CH2CL + CL <=> C2H3CL + HCL +""", +) + +entry( + index = 330, + label = "C2H3Cl2 + Cl <=> ClH + C2H2Cl2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CLCHCL + CL <=> CHCLCHCL + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CLCHCL + CL <=> CHCLCHCL + HCL +""", +) + +entry( + index = 331, + label = "C2H3Cl2-2 + Cl <=> ClH + C2H2Cl2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CHCL2 + CL <=> CH2CCL2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CHCL2 + CL <=> CH2CCL2 + HCL +""", +) + +entry( + index = 332, + label = "C2H3Cl2-3 + Cl <=> ClH + C2H2Cl2-3", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CCL2 + CL <=> CH2CCL2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CCL2 + CL <=> CH2CCL2 + HCL +""", +) + +entry( + index = 333, + label = "C2H2Cl3 + Cl <=> ClH + C2HCl3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CLCCL2 + CL <=> C2HCL3 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CLCCL2 + CL <=> C2HCL3 + HCL +""", +) + +entry( + index = 334, + label = "C2H2Cl3-2 + Cl <=> ClH + C2HCl3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCLCHCL2 + CL <=> C2HCL3 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCLCHCL2 + CL <=> C2HCL3 + HCL +""", +) + +entry( + index = 335, + label = "C2HCl4 + Cl <=> ClH + C2Cl4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL2CCL2 + CL <=> C2CL4 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL2CCL2 + CL <=> C2CL4 + HCL +""", +) + +entry( + index = 336, + label = "C2H2Cl + Cl <=> ClH + C2HCl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CCL + CL <=> C2HCL + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CCL + CL <=> C2HCL + HCL +""", +) + +entry( + index = 337, + label = "C2H2Cl + HO <=> H2O + C2HCl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CCL + OH <=> C2HCL + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CCL + OH <=> C2HCL + H2O +""", +) + +entry( + index = 338, + label = "C2H2Cl-2 + Cl <=> ClH + C2HCl-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCHCL + CL <=> C2HCL + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCHCL + CL <=> C2HCL + HCL +""", +) + +entry( + index = 339, + label = "C2H2Cl-2 + HO <=> H2O + C2HCl-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCHCL + OH <=> C2HCL + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCHCL + OH <=> C2HCL + H2O +""", +) + +entry( + index = 340, + label = "C2HCl2 + Cl <=> ClH + C2Cl2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCLCCL + CL <=> C2CL2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCLCCL + CL <=> C2CL2 + HCL +""", +) + +entry( + index = 341, + label = "C2HCl2 + HO <=> H2O + C2Cl2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCLCCL + OH <=> C2CL2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCLCCL + OH <=> C2CL2 + H2O +""", +) + diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index 54ee05b445..f970624d60 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -7735,35 +7735,590 @@ multiplicity 2 8 H u0 p0 c0 {7,S} CF3CH2OCH2CF3 -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 F u0 p3 c0 {2,S} -4 F u0 p3 c0 {2,S} -5 *1 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} -6 O u0 p2 c0 {5,S} {7,S} -7 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} -8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} -9 F u0 p3 c0 {8,S} -10 F u0 p3 c0 {8,S} -11 F u0 p3 c0 {8,S} -12 *2 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +1 F u0 p3 c0 {10,S} +2 F u0 p3 c0 {10,S} +3 F u0 p3 c0 {10,S} +4 F u0 p3 c0 {11,S} +5 F u0 p3 c0 {11,S} +6 F u0 p3 c0 {11,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 C u0 p0 c0 {7,S} {10,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {11,S} {14,S} {15,S} +10 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +11 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} +12 *2 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} CF3CHOCH2CF3 multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 F u0 p3 c0 {2,S} -4 F u0 p3 c0 {2,S} -5 *1 C u1 p0 c0 {2,S} {6,S} {12,S} -6 O u0 p2 c0 {5,S} {7,S} -7 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} -8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} -9 F u0 p3 c0 {8,S} -10 F u0 p3 c0 {8,S} -11 F u0 p3 c0 {8,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +1 F u0 p3 c0 {9,S} +2 F u0 p3 c0 {9,S} +3 F u0 p3 c0 {9,S} +4 F u0 p3 c0 {10,S} +5 F u0 p3 c0 {10,S} +6 F u0 p3 c0 {10,S} +7 O u0 p2 c0 {8,S} {11,S} +8 C u0 p0 c0 {7,S} {9,S} {12,S} {13,S} +9 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +10 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +11 *1 C u1 p0 c0 {7,S} {10,S} {14,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {11,S} + +ClHO +1 Cl u0 p3 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 *2 H u0 p0 c0 {2,S} + +ClO +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 *3 O u1 p2 c0 {1,S} + +CHClO +1 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} + +CClO +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *3 C u1 p0 c0 {1,S} {2,D} + +CH3Cl +1 Cl u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2Cl +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH2Cl2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CHCl2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +C2H5Cl +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H4Cl +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H5Cl-2 +1 Cl u0 p3 c0 {3,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H4Cl-2 +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H4Cl2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C2H3Cl2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C2H3Cl +1 Cl u0 p3 c0 {3,S} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H2Cl +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +C4H3-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 *3 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CCl3 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {4,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} + +CHCl3 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *2 H u0 p0 c0 {4,S} + +C2H4Cl2-2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C2H3Cl2-2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *3 C u1 p0 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CClF2 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} + +CHClF2 +1 Cl u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *2 H u0 p0 c0 {4,S} + +CBrF2 +multiplicity 2 +1 Br u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} + +CHBrF2 +1 Br u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *2 H u0 p0 c0 {4,S} + +FH +1 *1 F u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +C2H2F-3 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +C2HF2-3 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *3 C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +C2HF2-4 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *3 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + +C2F3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u1 p0 c0 {3,S} {4,D} + +C2FO-2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 *3 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} + +C2F3O +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *3 C u1 p0 c0 {4,D} {5,S} + +C2H4Cl2-3 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {4,S} + +C2H3Cl2-3 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H3Cl3 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 *1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} +6 *2 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C2H2Cl3 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *3 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} + +C2H3Cl3-2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +6 *2 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C2H2Cl3-2 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 *3 C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +C2H3Cl3-3 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *2 H u0 p0 c0 {5,S} + +C2H2Cl3-3 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C2H2Cl4 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {6,S} +3 Cl u0 p3 c0 {6,S} +4 Cl u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 *2 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +C2HCl4 +multiplicity 2 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 Cl u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *3 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +C2H2Cl4-2 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {6,S} +4 Cl u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +7 *2 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +C2HCl4-2 +multiplicity 2 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {6,S} +4 Cl u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 *3 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +C2HCl5 +1 Cl u0 p3 c0 {6,S} +2 Cl u0 p3 c0 {6,S} +3 Cl u0 p3 c0 {7,S} +4 Cl u0 p3 c0 {7,S} +5 Cl u0 p3 c0 {7,S} +6 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 *2 H u0 p0 c0 {6,S} + +C2Cl5 +multiplicity 2 +1 Cl u0 p3 c0 {6,S} +2 Cl u0 p3 c0 {6,S} +3 Cl u0 p3 c0 {6,S} +4 Cl u0 p3 c0 {7,S} +5 Cl u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *3 C u1 p0 c0 {4,S} {5,S} {6,S} + +C2H3Cl-2 +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} + +C2H2Cl-2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H2Cl2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 *1 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2HCl2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *3 C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +C2H2Cl2-2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +C2HCl2-2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *3 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + +C2HCl3 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 *1 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 *2 H u0 p0 c0 {4,S} + +C2Cl3 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u1 p0 c0 {3,S} {4,D} + +C2HCl2F3 +1 Cl u0 p3 c0 {7,S} +2 Cl u0 p3 c0 {7,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 F u0 p3 c0 {6,S} +6 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +7 *1 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +8 *2 H u0 p0 c0 {7,S} + +C2Cl2F3 +multiplicity 2 +1 Cl u0 p3 c0 {7,S} +2 Cl u0 p3 c0 {7,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 F u0 p3 c0 {6,S} +6 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +7 *3 C u1 p0 c0 {1,S} {2,S} {6,S} + +CHCl2F +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *2 H u0 p0 c0 {4,S} + +CCl2F +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} + +C3H7Cl +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C3H6Cl +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C2ClF4 +multiplicity 2 +1 Cl u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *3 C u1 p0 c0 {4,S} {5,S} {6,S} + +C2HClF4 +1 Cl u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +8 *2 H u0 p0 c0 {7,S} + +C2BrF4 +multiplicity 2 +1 Br u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *3 C u1 p0 c0 {4,S} {5,S} {6,S} + +C2HBrF4 +1 Br u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +8 *2 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index d60fea225b..172233a832 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -52338,3 +52338,8611 @@ """, ) +entry( + index = 43066, + label = "Cl + H2 <=> HCl + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.5e+07,'cm^3/(mol*s)'), n=1.72, Ea=(3060,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is H2 + CL <=> H + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: H2 + CL <=> H + HCL +""", +) + +entry( + index = 43067, + label = "O_rad + HCl <=> HO + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(590000,'cm^3/(mol*s)'), n=2.11, Ea=(4024,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is O + HCL <=> OH + CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: O + HCL <=> OH + CL +""", +) + +entry( + index = 43068, + label = "OH + HCl <=> H2O + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(410000,'cm^3/(mol*s)'), n=2.12, Ea=(-1284,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is OH + HCL <=> H2O + CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: OH + HCL <=> H2O + CL +""", +) + +entry( + index = 43069, + label = "Cl + H2O2 <=> HCl + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(1950,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is H2O2 + CL <=> HO2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: H2O2 + CL <=> HO2 + HCL +""", +) + +entry( + index = 43070, + label = "Cl + HO2_r12 <=> HCl + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+14,'cm^3/(mol*s)'), n=-0.63, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HO2 + CL <=> O2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HO2 + CL <=> O2 + HCL +""", +) + +entry( + index = 43071, + label = "H + ClHO <=> H2 + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00044,'cm^3/(mol*s)'), n=4.89, Ea=(425,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is H + HOCL <=> H2 + CLO""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: H + HOCL <=> H2 + CLO +""", +) + +entry( + index = 43072, + label = "O_rad + ClHO <=> HO + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3300,'cm^3/(mol*s)'), n=2.9, Ea=(1592,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is O + HOCL <=> OH + CLO""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: O + HOCL <=> OH + CLO +""", +) + +entry( + index = 43073, + label = "OH + ClHO <=> H2O + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3,'cm^3/(mol*s)'), n=3.61, Ea=(-2684,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is OH + HOCL <=> H2O + CLO""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: OH + HOCL <=> H2O + CLO +""", +) + +entry( + index = 43074, + label = "HO2_r3 + ClHO <=> H2O2 + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.8e-07,'cm^3/(mol*s)'), n=5.35, Ea=(6978,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HO2 + HOCL <=> H2O2 + CLO""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HO2 + HOCL <=> H2O2 + CLO +""", +) + +entry( + index = 43075, + label = "Cl + ClHO <=> HCl + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.36,'cm^3/(mol*s)'), n=4.07, Ea=(-337,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CL + HOCL <=> HCL + CLO""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CL + HOCL <=> HCL + CLO +""", +) + +entry( + index = 43076, + label = "ClO + HO2_r12 <=> ClHO + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7800,'cm^3/(mol*s)'), n=2.4, Ea=(5110,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HO2 + CLO <=> O2 + HOCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HO2 + CLO <=> O2 + HOCL +""", +) + +entry( + index = 43077, + label = "Cl + CH2O <=> HCl + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.9e+13,'cm^3/(mol*s)'), n=0, Ea=(68,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2O + CL <=> HCO + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2O + CL <=> HCO + HCL +""", +) + +entry( + index = 43078, + label = "ClO + CH2O <=> ClHO + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7.2e+10,'cm^3/(mol*s)'), n=0.79, Ea=(5961,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2O + CLO <=> HCO + HOCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2O + CLO <=> HCO + HOCL +""", +) + +entry( + index = 43079, + label = "H + CHClO <=> H2 + CClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(990000,'cm^3/(mol*s)'), n=2.25, Ea=(3861,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is H + CLCHO <=> H2 + CLCO""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: H + CLCHO <=> H2 + CLCO +""", +) + +entry( + index = 43080, + label = "OH + CHClO <=> H2O + CClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2822,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is OH + CLCHO <=> H2O + CLCO""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: OH + CLCHO <=> H2O + CLCO +""", +) + +entry( + index = 43081, + label = "O_rad + CHClO <=> HO + CClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.2e+11,'cm^3/(mol*s)'), n=0.57, Ea=(2760,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is O + CLCHO <=> OH + CLCO""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: O + CLCHO <=> OH + CLCO +""", +) + +entry( + index = 43082, + label = "Cl + CHClO <=> HCl + CClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.2e+12,'cm^3/(mol*s)'), n=0, Ea=(1620,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CL + CLCHO <=> HCL + CLCO""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CL + CLCHO <=> HCL + CLCO +""", +) + +entry( + index = 43083, + label = "Cl + CH3Cl <=> HCl + CH2Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.81e+07,'cm^3/(mol*s)'), n=1.759, Ea=(767.75,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CL + CL <=> HCL + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CL + CL <=> HCL + CH2CL +""", +) + +entry( + index = 43084, + label = "OH + CH3Cl <=> H2O + CH2Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(163000,'cm^3/(mol*s)'), n=2.418, Ea=(913.14,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is OH + CH3CL <=> H2O + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: OH + CH3CL <=> H2O + CH2CL +""", +) + +entry( + index = 43085, + label = "O_rad + CH3Cl <=> HO + CH2Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(647,'cm^3/(mol*s)'), n=3.28, Ea=(4718.44,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is O + CH3CL <=> CH2CL + OH""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: O + CH3CL <=> CH2CL + OH +""", +) + +entry( + index = 43086, + label = "HO2_r3 + CH3Cl <=> H2O2 + CH2Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.52,'cm^3/(mol*s)'), n=3.8, Ea=(16549.9,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HO2 + CH3CL <=> CH2CL + H2O2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HO2 + CH3CL <=> CH2CL + H2O2 +""", +) + +entry( + index = 43087, + label = "CH3_r3 + CH3Cl <=> CH4b + CH2Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(149,'cm^3/(mol*s)'), n=3.278, Ea=(9640.91,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CL + CH3 <=> CH2CL + CH4""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CL + CH3 <=> CH2CL + CH4 +""", +) + +entry( + index = 43088, + label = "C2H3 + CH3Cl <=> C2H4 + CH2Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.39,'cm^3/(mol*s)'), n=3.501, Ea=(4426.73,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CL + C2H3 <=> CH2CL + C2H4""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CL + C2H3 <=> CH2CL + C2H4 +""", +) + +entry( + index = 43089, + label = "O2 + CH3Cl <=> HO2_r12 + CH2Cl", + degeneracy = 6.0, + kinetics = Arrhenius(A=(482000,'cm^3/(mol*s)'), n=2.491, Ea=(48787.4,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is O2 + CH3CL <=> HO2 + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: O2 + CH3CL <=> HO2 + CH2CL +""", +) + +entry( + index = 43090, + label = "H + CH3Cl <=> H2 + CH2Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(10200,'cm^3/(mol*s)'), n=2.981, Ea=(6054.98,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is H + CH3CL <=> H2 + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: H + CH3CL <=> H2 + CH2CL +""", +) + +entry( + index = 43091, + label = "ClO + CH3Cl <=> ClHO + CH2Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.03e+11,'cm^3/(mol*s)'), n=0, Ea=(10700,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CL + CLO <=> CH2CL + HOCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CL + CLO <=> CH2CL + HOCL +""", +) + +entry( + index = 43092, + label = "CH2Cl + CH2O <=> CH3Cl + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CL + CH2O <=> CH3CL + HCO""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL + CH2O <=> CH3CL + HCO +""", +) + +entry( + index = 43093, + label = "H + CH2Cl2 <=> H2 + CHCl2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(92000,'cm^3/(mol*s)'), n=2.66, Ea=(6091,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CL2 + H <=> CHCL2 + H2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL2 + H <=> CHCL2 + H2 +""", +) + +entry( + index = 43094, + label = "O_rad + CH2Cl2 <=> HO + CHCl2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.6e+06,'cm^3/(mol*s)'), n=1.99, Ea=(5683,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CL2 + O <=> CHCL2 + OH""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL2 + O <=> CHCL2 + OH +""", +) + +entry( + index = 43095, + label = "OH + CH2Cl2 <=> H2O + CHCl2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6e+07,'cm^3/(mol*s)'), n=1.66, Ea=(1033,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CL2 + OH <=> CHCL2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL2 + OH <=> CHCL2 + H2O +""", +) + +entry( + index = 43096, + label = "HO2_r3 + CH2Cl2 <=> H2O2 + CHCl2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.7e+12,'cm^3/(mol*s)'), n=0, Ea=(18270,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CL2 + HO2 <=> CHCL2 + H2O2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL2 + HO2 <=> CHCL2 + H2O2 +""", +) + +entry( + index = 43097, + label = "O2 + CH2Cl2 <=> HO2_r12 + CHCl2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(49800,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CL2 + O2 <=> CHCL2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL2 + O2 <=> CHCL2 + HO2 +""", +) + +entry( + index = 43098, + label = "Cl + CH2Cl2 <=> HCl + CHCl2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.9e+07,'cm^3/(mol*s)'), n=1.58, Ea=(715,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CL2 + CL <=> CHCL2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL2 + CL <=> CHCL2 + HCL +""", +) + +entry( + index = 43099, + label = "CH3_r3 + CH2Cl2 <=> CH4b + CHCl2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.8e+10,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CL2 + CH3 <=> CHCL2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL2 + CH3 <=> CHCL2 + CH4 +""", +) + +entry( + index = 43100, + label = "CH3_r3 + CHClO <=> CH4b + CClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CLCHO + CH3 <=> CLCO + CH4""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CLCHO + CH3 <=> CLCO + CH4 +""", +) + +entry( + index = 43101, + label = "O2 + CHClO <=> HO2_r12 + CClO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.5e+12,'cm^3/(mol*s)'), n=0, Ea=(41800,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CLCHO + O2 <=> CLCO + HO2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CLCHO + O2 <=> CLCO + HO2 +""", +) + +entry( + index = 43102, + label = "ClO + CHClO <=> ClHO + CClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CLCHO + CLO <=> CLCO + HOCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CLCHO + CLO <=> CLCO + HOCL +""", +) + +entry( + index = 43103, + label = "H + C2H5Cl <=> H2 + C2H4Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(660000,'cm^3/(mol*s)'), n=2.38, Ea=(5410,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5CL + H <=> CH3CHCL + H2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5CL + H <=> CH3CHCL + H2 +""", +) + +entry( + index = 43104, + label = "H + C2H5Cl-2 <=> H2 + C2H4Cl-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(13000,'cm^3/(mol*s)'), n=2.9, Ea=(6900,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5CL + H <=> CH2CLCH2 + H2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5CL + H <=> CH2CLCH2 + H2 +""", +) + +entry( + index = 43105, + label = "O_rad + C2H5Cl <=> HO + C2H4Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6617,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5CL + O <=> CH3CHCL + OH""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5CL + O <=> CH3CHCL + OH +""", +) + +entry( + index = 43106, + label = "O_rad + C2H5Cl-2 <=> HO + C2H4Cl-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6617,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5CL + O <=> CH2CLCH2 + OH""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5CL + O <=> CH2CLCH2 + OH +""", +) + +entry( + index = 43107, + label = "OH + C2H5Cl <=> H2O + C2H4Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(52000,'cm^3/(mol*s)'), n=2.6, Ea=(-219,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5CL + OH <=> CH3CHCL + H2O""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5CL + OH <=> CH3CHCL + H2O +""", +) + +entry( + index = 43108, + label = "OH + C2H5Cl-2 <=> H2O + C2H4Cl-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(17000,'cm^3/(mol*s)'), n=2.6, Ea=(-219,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5CL + OH <=> CH2CLCH2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5CL + OH <=> CH2CLCH2 + H2O +""", +) + +entry( + index = 43109, + label = "Cl + C2H5Cl <=> HCl + C2H4Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(904,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5CL + CL <=> CH3CHCL + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5CL + CL <=> CH3CHCL + HCL +""", +) + +entry( + index = 43110, + label = "Cl + C2H5Cl-2 <=> HCl + C2H4Cl-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(1568,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5CL + CL <=> CH2CLCH2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5CL + CL <=> CH2CLCH2 + HCL +""", +) + +entry( + index = 43111, + label = "O_rad + C2H4Cl2 <=> HO + C2H3Cl2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4968,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CLCH2CL + O <=> CLCH2CHCL + OH""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CLCH2CL + O <=> CLCH2CHCL + OH +""", +) + +entry( + index = 43112, + label = "OH + C2H4Cl2 <=> H2O + C2H3Cl2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(8.2e+09,'cm^3/(mol*s)'), n=1, Ea=(1639,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CLCH2CL + OH <=> CLCH2CHCL + H2O""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CLCH2CL + OH <=> CLCH2CHCL + H2O +""", +) + +entry( + index = 43113, + label = "O2 + C2H4Cl2 <=> HO2_r12 + C2H3Cl2", + degeneracy = 8.0, + kinetics = Arrhenius(A=(6.8e+06,'cm^3/(mol*s)'), n=2, Ea=(45026,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CLCH2CL + O2 <=> CLCH2CHCL + HO2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CLCH2CL + O2 <=> CLCH2CHCL + HO2 +""", +) + +entry( + index = 43114, + label = "Cl + C2H4Cl2 <=> HCl + C2H3Cl2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2166,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CLCH2CL + CL <=> CLCH2CHCL + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CLCH2CL + CL <=> CLCH2CHCL + HCL +""", +) + +entry( + index = 43115, + label = "CH3_r3 + C2H4Cl2 <=> CH4b + C2H3Cl2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2, Ea=(8520,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CLCH2CL + CH3 <=> CLCH2CHCL + CH4""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CLCH2CL + CH3 <=> CLCH2CHCL + CH4 +""", +) + +entry( + index = 43116, + label = "O_rad + C2H3Cl <=> HO + C2H2Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.6e+09,'cm^3/(mol*s)'), n=0.87, Ea=(874,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H3CL + O <=> CHCLCH + OH""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H3CL + O <=> CHCLCH + OH +""", +) + +entry( + index = 43117, + label = "OH + C2H3Cl <=> H2O + C2H2Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=2, Ea=(6300,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H3CL + OH <=> CHCLCH + H2O""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H3CL + OH <=> CHCLCH + H2O +""", +) + +entry( + index = 43118, + label = "Cl + C2H3Cl <=> HCl + C2H2Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(13300,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H3CL + CL <=> CHCLCH + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H3CL + CL <=> CHCLCH + HCL +""", +) + +entry( + index = 43119, + label = "Cl + CH4b <=> HCl + CH3_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3.22e+08,'cm^3/(mol*s)'), n=1.658, Ea=(2591.89,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH4 + CL <=> CH3 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH4 + CL <=> CH3 + HCL +""", +) + +entry( + index = 43120, + label = "Cl + C2H4 <=> HCl + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.52e+07,'cm^3/(mol*s)'), n=2.191, Ea=(4986.28,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H4 + CL <=> C2H3 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H4 + CL <=> C2H3 + HCL +""", +) + +entry( + index = 43121, + label = "Cl + C2H6 <=> HCl + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(6.45e+11,'cm^3/(mol*s)'), n=0.673, Ea=(109.284,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H6 + CL <=> C2H5 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H6 + CL <=> C2H5 + HCL +""", +) + +entry( + index = 43122, + label = "Cl + C2H2 <=> HCl + C2H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.33e+12,'cm^3/(mol*s)'), n=0.68, Ea=(31858.9,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H2 + CL <=> C2H + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H2 + CL <=> C2H + HCL +""", +) + +entry( + index = 43123, + label = "Cl + C2H4O <=> HCl + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CHO + CL <=> CH3CO + HCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CHO + CL <=> CH3CO + HCL +""", +) + +entry( + index = 43124, + label = "C2H5 + CH3Cl <=> C2H6 + CH2Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(31,'cm^3/(mol*s)'), n=3.346, Ea=(10711.6,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5 + CH3CL <=> C2H6 + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5 + CH3CL <=> C2H6 + CH2CL +""", +) + +entry( + index = 43125, + label = "C3H5 + CH3Cl => C3H6 + CH2Cl", + degeneracy = 6.0, + reversible = False, + kinetics = Arrhenius(A=(126300,'cm^3/(mol*s)'), n=2, Ea=(17389.1,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C3H5-A + CH3CL => C3H6 + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C3H5-A + CH3CL => C3H6 + CH2CL +""", +) + +entry( + index = 43126, + label = "C3H7-2 + CH3Cl => C3H8b + CH2Cl", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(71050,'cm^3/(mol*s)'), n=2, Ea=(8428.04,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is NC3H7 + CH3CL => C3H8 + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: NC3H7 + CH3CL => C3H8 + CH2CL +""", +) + +entry( + index = 43127, + label = "C3H7 + CH3Cl => C3H8 + CH2Cl", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(71050,'cm^3/(mol*s)'), n=2, Ea=(10478.4,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is IC3H7 + CH3CL => C3H8 + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: IC3H7 + CH3CL => C3H8 + CH2CL +""", +) + +entry( + index = 43128, + label = "C3H3 + CH3Cl => C3H4-1 + CH2Cl", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(141800,'cm^3/(mol*s)'), n=2, Ea=(16848.8,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C3H3 + CH3CL => C3H4-A + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C3H3 + CH3CL => C3H4-A + CH2CL +""", +) + +entry( + index = 43129, + label = "C4H3-3 + CH3Cl => C4H4-2 + CH2Cl", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(214600,'cm^3/(mol*s)'), n=2, Ea=(7064.07,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C4H3 + CH3CL => C4H4 + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C4H3 + CH3CL => C4H4 + CH2CL +""", +) + +entry( + index = 43130, + label = "C4H5 + CH3Cl => C4H6-3 + CH2Cl", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(141800,'cm^3/(mol*s)'), n=2, Ea=(6285.93,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C4H5 + CH3CL => C4H6 + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C4H5 + CH3CL => C4H6 + CH2CL +""", +) + +entry( + index = 43131, + label = "CH3O + CH3Cl => CH4O + CH2Cl", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(148400,'cm^3/(mol*s)'), n=2, Ea=(12435.2,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2OH + CH3CL => CH3OH + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2OH + CH3CL => CH3OH + CH2CL +""", +) + +entry( + index = 43132, + label = "C2H3O + CH3Cl => C2H4O + CH2Cl", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(710500,'cm^3/(mol*s)'), n=2, Ea=(16161.4,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CO + CH3CL => CH3CHO + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CO + CH3CL => CH3CHO + CH2CL +""", +) + +entry( + index = 43133, + label = "[CH]DCDO_p3 + CH3Cl => CH2CO + CH2Cl", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(224700,'cm^3/(mol*s)'), n=2, Ea=(7064.07,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HCCO + CH3CL => CH2CO + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HCCO + CH3CL => CH2CO + CH2CL +""", +) + +entry( + index = 43134, + label = "CH3O-2 + CH3Cl => CH4O-2 + CH2Cl", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(224700,'cm^3/(mol*s)'), n=2, Ea=(3089.14,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3O + CH3CL => CH3OH + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3O + CH3CL => CH3OH + CH2CL +""", +) + +entry( + index = 43135, + label = "C2H3O-2 + CH3Cl => CH3CHO_r1 + CH2Cl", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(120700,'cm^3/(mol*s)'), n=2, Ea=(13414.8,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CHO + CH3CL => CH3CHO + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CHO + CH3CL => CH3CHO + CH2CL +""", +) + +entry( + index = 43136, + label = "C3H5O-3 + CH3Cl => C3H6O-3 + CH2Cl", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(120700,'cm^3/(mol*s)'), n=2, Ea=(9501.46,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3COCH2 + CH3CL => CH3COCH3 + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3COCH2 + CH3CL => CH3COCH3 + CH2CL +""", +) + +entry( + index = 43137, + label = "C6H5 + CH3Cl => C6H6 + CH2Cl", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(71050,'cm^3/(mol*s)'), n=2, Ea=(1262.43,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C6H5 + CH3CL => C6H6 + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C6H5 + CH3CL => C6H6 + CH2CL +""", +) + +entry( + index = 43138, + label = "CH3O2 + CH3Cl => CH4O2 + CH2Cl", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(399500,'cm^3/(mol*s)'), n=2, Ea=(14395.2,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3O2 + CH3CL => CH3O2H + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3O2 + CH3CL => CH3O2H + CH2CL +""", +) + +entry( + index = 43139, + label = "CH3CH2OO_r3 + CH3Cl => C2H6O2 + CH2Cl", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(399500,'cm^3/(mol*s)'), n=2, Ea=(14395.2,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5O2 + CH3CL => C2H5O2H + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5O2 + CH3CL => C2H5O2H + CH2CL +""", +) + +entry( + index = 43140, + label = "CHCl2 + CH3Cl => CH2Cl2 + CH2Cl", + degeneracy = 3.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(12350,'cm^3/(mol*s)'), n=2, Ea=(8233.03,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CHCL2 + CH3CL => CH2CL2 + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CHCL2 + CH3CL => CH2CL2 + CH2CL +""", +) + +entry( + index = 43141, + label = "CCl3 + CH3Cl => CHCl3 + CH2Cl", + degeneracy = 3.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(59100,'cm^3/(mol*s)'), n=2, Ea=(3185.62,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CCL3 + CH3CL => CHCL3 + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CCL3 + CH3CL => CHCL3 + CH2CL +""", +) + +entry( + index = 43142, + label = "C2H4Cl-2 + CH3Cl => C2H5Cl-2 + CH2Cl", + degeneracy = 3.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(67850,'cm^3/(mol*s)'), n=2, Ea=(12435.2,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CLCH2 + CH3CL => C2H5CL + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CLCH2 + CH3CL => C2H5CL + CH2CL +""", +) + +entry( + index = 43143, + label = "C2H4Cl + CH3Cl => C2H5Cl + CH2Cl", + degeneracy = 3.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(112600,'cm^3/(mol*s)'), n=2, Ea=(11456.4,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CHCL + CH3CL => C2H5CL + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CHCL + CH3CL => C2H5CL + CH2CL +""", +) + +entry( + index = 43144, + label = "HCO_r3 + CH2Cl2 => CH2O + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(442100,'cm^3/(mol*s)'), n=2, Ea=(9907.13,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HCO + CH2CL2 => CH2O + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HCO + CH2CL2 => CH2O + CHCL2 +""", +) + +entry( + index = 43145, + label = "C2H5 + CH2Cl2 => C2H6 + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(80440,'cm^3/(mol*s)'), n=2, Ea=(5405.04,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5 + CH2CL2 => C2H6 + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5 + CH2CL2 => C2H6 + CHCL2 +""", +) + +entry( + index = 43146, + label = "C3H5 + CH2Cl2 => C3H6 + CHCl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(84230,'cm^3/(mol*s)'), n=2, Ea=(12663.9,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C3H5-A + CH2CL2 => C3H6 + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C3H5-A + CH2CL2 => C3H6 + CHCL2 +""", +) + +entry( + index = 43147, + label = "C3H7-2 + CH2Cl2 => C3H8b + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(47370,'cm^3/(mol*s)'), n=2, Ea=(4437.95,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is NC3H7 + CH2CL2 => C3H8 + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: NC3H7 + CH2CL2 => C3H8 + CHCL2 +""", +) + +entry( + index = 43148, + label = "C3H7 + CH2Cl2 => C3H8 + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(47370,'cm^3/(mol*s)'), n=2, Ea=(6310.83,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is IC3H7 + CH2CL2 => C3H8 + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: IC3H7 + CH2CL2 => C3H8 + CHCL2 +""", +) + +entry( + index = 43149, + label = "C2H3 + CH2Cl2 => C2H4 + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(237400,'cm^3/(mol*s)'), n=2, Ea=(2753.7,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H3 + CH2CL2 => C2H4 + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H3 + CH2CL2 => C2H4 + CHCL2 +""", +) + +entry( + index = 43150, + label = "C3H3 + CH2Cl2 => C3H4-1 + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(94510,'cm^3/(mol*s)'), n=2, Ea=(12109.6,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C3H3 + CH2CL2 => C3H4-A + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C3H3 + CH2CL2 => C3H4-A + CHCL2 +""", +) + +entry( + index = 43151, + label = "C4H3-3 + CH2Cl2 => C4H4-2 + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(143000,'cm^3/(mol*s)'), n=2, Ea=(3188.22,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C4H3 + CH2CL2 => C4H4 + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C4H3 + CH2CL2 => C4H4 + CHCL2 +""", +) + +entry( + index = 43152, + label = "C4H5 + CH2Cl2 => C4H6-3 + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(94510,'cm^3/(mol*s)'), n=2, Ea=(2495.28,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C4H5 + CH2CL2 => C4H6 + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C4H5 + CH2CL2 => C4H6 + CHCL2 +""", +) + +entry( + index = 43153, + label = "CH3O + CH2Cl2 => CH4O + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(98960,'cm^3/(mol*s)'), n=2, Ea=(8073.79,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2OH + CH2CL2 => CH3OH + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2OH + CH2CL2 => CH3OH + CHCL2 +""", +) + +entry( + index = 43154, + label = "C2H3O + CH2Cl2 => C2H4O + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(473700,'cm^3/(mol*s)'), n=2, Ea=(11538.3,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CO + CH2CL2 => CH3CHO + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CO + CH2CL2 => CH3CHO + CHCL2 +""", +) + +entry( + index = 43155, + label = "[CH]DCDO_p3 + CH2Cl2 => CH2CO + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(149800,'cm^3/(mol*s)'), n=2, Ea=(3249.41,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HCCO + CH2CL2 => CH2CO + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HCCO + CH2CL2 => CH2CO + CHCL2 +""", +) + +entry( + index = 43156, + label = "CH3O-2 + CH2Cl2 => CH4O-2 + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(149800,'cm^3/(mol*s)'), n=2, Ea=(-249.13,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3O + CH2CL2 => CH3OH + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3O + CH2CL2 => CH3OH + CHCL2 +""", +) + +entry( + index = 43157, + label = "C2H3O-2 + CH2Cl2 => CH3CHO_r1 + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(80440,'cm^3/(mol*s)'), n=2, Ea=(8971.87,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CHO + CH2CL2 => CH3CHO + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CHO + CH2CL2 => CH3CHO + CHCL2 +""", +) + +entry( + index = 43158, + label = "C3H5O-3 + CH2Cl2 => C3H6O-3 + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(80440,'cm^3/(mol*s)'), n=2, Ea=(5405.04,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3COCH2 + CH2CL2 => CH3COCH3 + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3COCH2 + CH2CL2 => CH3COCH3 + CHCL2 +""", +) + +entry( + index = 43159, + label = "C6H5 + CH2Cl2 => C6H6 + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(47370,'cm^3/(mol*s)'), n=2, Ea=(-1822.24,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C6H5 + CH2CL2 => C6H6 + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C6H5 + CH2CL2 => C6H6 + CHCL2 +""", +) + +entry( + index = 43160, + label = "CH3O2 + CH2Cl2 => CH4O2 + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(266400,'cm^3/(mol*s)'), n=2, Ea=(9894.45,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3O2 + CH2CL2 => CH3O2H + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3O2 + CH2CL2 => CH3O2H + CHCL2 +""", +) + +entry( + index = 43161, + label = "CH3CH2OO_r3 + CH2Cl2 => C2H6O2 + CHCl2", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(266400,'cm^3/(mol*s)'), n=2, Ea=(9873.55,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5O2 + CH2CL2 => C2H5O2H + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5O2 + CH2CL2 => C2H5O2H + CHCL2 +""", +) + +entry( + index = 43162, + label = "CH2Cl + CH2Cl2 => CH3Cl + CHCl2", + degeneracy = 2.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(36770,'cm^3/(mol*s)'), n=2, Ea=(4533.03,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CL + CH2CL2 => CH3CL + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL + CH2CL2 => CH3CL + CHCL2 +""", +) + +entry( + index = 43163, + label = "CCl3 + CH2Cl2 => CHCl3 + CHCl2", + degeneracy = 2.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(39400,'cm^3/(mol*s)'), n=2, Ea=(-132.38,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CCL3 + CH2CL2 => CHCL3 + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CCL3 + CH2CL2 => CHCL3 + CHCL2 +""", +) + +entry( + index = 43164, + label = "C2H4Cl-2 + CH2Cl2 => C2H5Cl-2 + CHCl2", + degeneracy = 2.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(45240,'cm^3/(mol*s)'), n=2, Ea=(8099.91,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CLCH2 + CH2CL2 => C2H5CL + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CLCH2 + CH2CL2 => C2H5CL + CHCL2 +""", +) + +entry( + index = 43165, + label = "C2H4Cl + CH2Cl2 => C2H5Cl + CHCl2", + degeneracy = 2.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(75070,'cm^3/(mol*s)'), n=2, Ea=(7215.5,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CHCL + CH2CL2 => C2H5CL + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CHCL + CH2CL2 => C2H5CL + CHCL2 +""", +) + +entry( + index = 43166, + label = "O2 + CHCl3 => HO2_r12 + CCl3", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(2.982e+06,'cm^3/(mol*s)'), n=2, Ea=(36419.4,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is O2 + CHCL3 => HO2 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: O2 + CHCL3 => HO2 + CCL3 +""", +) + +entry( + index = 43167, + label = "H + CHCl3 => H2 + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(4.212e+06,'cm^3/(mol*s)'), n=2, Ea=(1159.51,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is H + CHCL3 => H2 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: H + CHCL3 => H2 + CCL3 +""", +) + +entry( + index = 43168, + label = "OH + CHCl3 => H2O + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(699000,'cm^3/(mol*s)'), n=2, Ea=(-5613.75,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is OH + CHCL3 => H2O + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: OH + CHCL3 => H2O + CCL3 +""", +) + +entry( + index = 43169, + label = "O_rad + CHCl3 => HO + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(2.368e+06,'cm^3/(mol*s)'), n=2, Ea=(133.52,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is O + CHCL3 => OH + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: O + CHCL3 => OH + CCL3 +""", +) + +entry( + index = 43170, + label = "HO2_r3 + CHCl3 => H2O2 + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(94290,'cm^3/(mol*s)'), n=2, Ea=(9974.28,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HO2 + CHCL3 => H2O2 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HO2 + CHCL3 => H2O2 + CCL3 +""", +) + +entry( + index = 43171, + label = "HCO_r3 + CHCl3 => CH2O + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(221000,'cm^3/(mol*s)'), n=2, Ea=(9915.54,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HCO + CHCL3 => CH2O + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HCO + CHCL3 => CH2O + CCL3 +""", +) + +entry( + index = 43172, + label = "CH3_r3 + CHCl3 => CH4b + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(68300,'cm^3/(mol*s)'), n=2, Ea=(1576.81,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3 + CHCL3 => CH4 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3 + CHCL3 => CH4 + CCL3 +""", +) + +entry( + index = 43173, + label = "C2H5 + CHCl3 => C2H6 + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(4790.58,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5 + CHCL3 => C2H6 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5 + CHCL3 => C2H6 + CCL3 +""", +) + +entry( + index = 43174, + label = "C3H5 + CHCl3 => C3H6 + CCl3", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(42120,'cm^3/(mol*s)'), n=2, Ea=(12379.3,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C3H5-A + CHCL3 => C3H6 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C3H5-A + CHCL3 => C3H6 + CCL3 +""", +) + +entry( + index = 43175, + label = "C3H7-2 + CHCl3 => C3H8b + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(3839.43,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is NC3H7 + CHCL3 => C3H8 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: NC3H7 + CHCL3 => C3H8 + CCL3 +""", +) + +entry( + index = 43176, + label = "C3H7 + CHCl3 => C3H8 + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(6109.81,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is IC3H7 + CHCL3 => C3H8 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: IC3H7 + CHCL3 => C3H8 + CCL3 +""", +) + +entry( + index = 43177, + label = "C2H3 + CHCl3 => C2H4 + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(118700,'cm^3/(mol*s)'), n=2, Ea=(1528.79,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H3 + CHCL3 => C2H4 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H3 + CHCL3 => C2H4 + CCL3 +""", +) + +entry( + index = 43178, + label = "C3H3 + CHCl3 => C3H4-1 + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(47260,'cm^3/(mol*s)'), n=2, Ea=(10747.4,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C3H3 + CHCL3 => C3H4-A + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C3H3 + CHCL3 => C3H4-A + CCL3 +""", +) + +entry( + index = 43179, + label = "C4H3-3 + CHCl3 => C4H4-2 + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(71520,'cm^3/(mol*s)'), n=2, Ea=(2000.96,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C4H3 + CHCL3 => C4H4 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C4H3 + CHCL3 => C4H4 + CCL3 +""", +) + +entry( + index = 43180, + label = "C4H5 + CHCl3 => C4H6-3 + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(47260,'cm^3/(mol*s)'), n=2, Ea=(1275.36,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C4H5 + CHCL3 => C4H6 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C4H5 + CHCL3 => C4H6 + CCL3 +""", +) + +entry( + index = 43181, + label = "CH3O + CHCl3 => CH4O + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(49480,'cm^3/(mol*s)'), n=2, Ea=(7419.58,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2OH + CHCL3 => CH3OH + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2OH + CHCL3 => CH3OH + CCL3 +""", +) + +entry( + index = 43182, + label = "C2H3O + CHCl3 => C2H4O + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(236800,'cm^3/(mol*s)'), n=2, Ea=(11526.5,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CO + CHCL3 => CH3CHO + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CO + CHCL3 => CH3CHO + CCL3 +""", +) + +entry( + index = 43183, + label = "[CH]DCDO_p3 + CHCl3 => CH2CO + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(74890,'cm^3/(mol*s)'), n=2, Ea=(3313.39,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HCCO + CHCL3 => CH2CO + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HCCO + CHCL3 => CH2CO + CCL3 +""", +) + +entry( + index = 43184, + label = "CH3O-2 + CHCl3 => CH4O-2 + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(74890,'cm^3/(mol*s)'), n=2, Ea=(-598.4,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3O + CHCL3 => CH3OH + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3O + CHCL3 => CH3OH + CCL3 +""", +) + +entry( + index = 43185, + label = "C2H3O-2 + CHCl3 => CH3CHO_r1 + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(8305.42,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CHO + CHCL3 => CH3CHO + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CHO + CHCL3 => CH3CHO + CCL3 +""", +) + +entry( + index = 43186, + label = "C3H5O-3 + CHCl3 => C3H6O-3 + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(4790.58,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3COCH2 + CHCL3 => CH3COCH3 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3COCH2 + CHCL3 => CH3COCH3 + CCL3 +""", +) + +entry( + index = 43187, + label = "C6H5 + CHCl3 => C6H6 + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(-2936.26,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C6H5 + CHCL3 => C6H6 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C6H5 + CHCL3 => C6H6 + CCL3 +""", +) + +entry( + index = 43188, + label = "CH3O2 + CHCl3 => CH4O2 + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(133200,'cm^3/(mol*s)'), n=2, Ea=(9643.45,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3O2 + CHCL3 => CH3O2H + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3O2 + CHCL3 => CH3O2H + CCL3 +""", +) + +entry( + index = 43189, + label = "CH3CH2OO_r3 + CHCl3 => C2H6O2 + CCl3", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius(A=(133200,'cm^3/(mol*s)'), n=2, Ea=(9195.31,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5O2 + CHCL3 => C2H5O2H + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5O2 + CHCL3 => C2H5O2H + CCL3 +""", +) + +entry( + index = 43190, + label = "CH2Cl + CHCl3 => CH3Cl + CCl3", + degeneracy = 1.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(18380,'cm^3/(mol*s)'), n=2, Ea=(4085.62,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CL + CHCL3 => CH3CL + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL + CHCL3 => CH3CL + CCL3 +""", +) + +entry( + index = 43191, + label = "CHCl2 + CHCl3 => CH2Cl2 + CCl3", + degeneracy = 1.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(4116,'cm^3/(mol*s)'), n=2, Ea=(4467.62,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CHCL2 + CHCL3 => CH2CL2 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CHCL2 + CHCL3 => CH2CL2 + CCL3 +""", +) + +entry( + index = 43192, + label = "C2H4Cl-2 + CHCl3 => C2H5Cl-2 + CCl3", + degeneracy = 1.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(22620,'cm^3/(mol*s)'), n=2, Ea=(7979.76,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CLCH2 + CHCL3 => C2H5CL + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CLCH2 + CHCL3 => C2H5CL + CCL3 +""", +) + +entry( + index = 43193, + label = "C2H4Cl + CHCl3 => C2H5Cl + CCl3", + degeneracy = 1.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(37540,'cm^3/(mol*s)'), n=2, Ea=(7306.42,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CHCL + CHCL3 => C2H5CL + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CHCL + CHCL3 => C2H5CL + CCL3 +""", +) + +entry( + index = 43194, + label = "O2 + C2H5Cl-2 => HO2_r12 + C2H4Cl-2", + degeneracy = 6.0, + reversible = False, + kinetics = Arrhenius(A=(5.111e+06,'cm^3/(mol*s)'), n=2, Ea=(39646.7,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is O2 + C2H5CL => HO2 + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: O2 + C2H5CL => HO2 + CH2CLCH2 +""", +) + +entry( + index = 43195, + label = "HO2_r3 + C2H5Cl-2 => H2O2 + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(161600,'cm^3/(mol*s)'), n=2, Ea=(10412,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HO2 + C2H5CL => H2O2 + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HO2 + C2H5CL => H2O2 + CH2CLCH2 +""", +) + +entry( + index = 43196, + label = "HCO_r3 + C2H5Cl-2 => CH2O + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(378900,'cm^3/(mol*s)'), n=2, Ea=(11162.6,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HCO + C2H5CL => CH2O + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HCO + C2H5CL => CH2O + CH2CLCH2 +""", +) + +entry( + index = 43197, + label = "CH3_r3 + C2H5Cl-2 => CH4b + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(117100,'cm^3/(mol*s)'), n=2, Ea=(4569.15,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3 + C2H5CL => CH4 + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3 + C2H5CL => CH4 + CH2CLCH2 +""", +) + +entry( + index = 43198, + label = "C2H5 + C2H5Cl-2 => C2H6 + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(68950,'cm^3/(mol*s)'), n=2, Ea=(6941.2,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5 + C2H5CL => C2H6 + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5 + C2H5CL => C2H6 + CH2CLCH2 +""", +) + +entry( + index = 43199, + label = "C3H5 + C2H5Cl-2 => C3H6 + C2H4Cl-2", + degeneracy = 6.0, + reversible = False, + kinetics = Arrhenius(A=(72200,'cm^3/(mol*s)'), n=2, Ea=(14169.8,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C3H5-A + C2H5CL => C3H6 + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C3H5-A + C2H5CL => C3H6 + CH2CLCH2 +""", +) + +entry( + index = 43200, + label = "C3H7-2 + C2H5Cl-2 => C3H8b + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(40600,'cm^3/(mol*s)'), n=2, Ea=(5934.23,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is NC3H7 + C2H5CL => C3H8 + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: NC3H7 + C2H5CL => C3H8 + CH2CLCH2 +""", +) + +entry( + index = 43201, + label = "C3H7 + C2H5Cl-2 => C3H8 + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(40600,'cm^3/(mol*s)'), n=2, Ea=(7607.63,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is IC3H7 + C2H5CL => C3H8 + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: IC3H7 + C2H5CL => C3H8 + CH2CLCH2 +""", +) + +entry( + index = 43202, + label = "C2H3 + C2H5Cl-2 => C2H4 + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(203500,'cm^3/(mol*s)'), n=2, Ea=(4596.25,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H3 + C2H5CL => C2H4 + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H3 + C2H5CL => C2H4 + CH2CLCH2 +""", +) + +entry( + index = 43203, + label = "C3H3 + C2H5Cl-2 => C3H4-1 + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(81010,'cm^3/(mol*s)'), n=2, Ea=(14295.4,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C3H3 + C2H5CL => C3H4-A + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C3H3 + C2H5CL => C3H4-A + CH2CLCH2 +""", +) + +entry( + index = 43204, + label = "C4H3-3 + C2H5Cl-2 => C4H4-2 + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(122600,'cm^3/(mol*s)'), n=2, Ea=(5021.74,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C4H3 + C2H5CL => C4H4 + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C4H3 + C2H5CL => C4H4 + CH2CLCH2 +""", +) + +entry( + index = 43205, + label = "C4H5 + C2H5Cl-2 => C4H6-3 + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(81010,'cm^3/(mol*s)'), n=2, Ea=(4325.36,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C4H5 + C2H5CL => C4H6 + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C4H5 + C2H5CL => C4H6 + CH2CLCH2 +""", +) + +entry( + index = 43206, + label = "CH3O + C2H5Cl-2 => CH4O + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(84830,'cm^3/(mol*s)'), n=2, Ea=(9709.32,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2OH + C2H5CL => CH3OH + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2OH + C2H5CL => CH3OH + CH2CLCH2 +""", +) + +entry( + index = 43207, + label = "C2H3O + C2H5Cl-2 => C2H4O + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(406000,'cm^3/(mol*s)'), n=2, Ea=(12844.4,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CO + C2H5CL => CH3CHO + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CO + C2H5CL => CH3CHO + CH2CLCH2 +""", +) + +entry( + index = 43208, + label = "[CH]DCDO_p3 + C2H5Cl-2 => CH2CO + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(128400,'cm^3/(mol*s)'), n=2, Ea=(4280.83,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HCCO + C2H5CL => CH2CO + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HCCO + C2H5CL => CH2CO + CH2CLCH2 +""", +) + +entry( + index = 43209, + label = "CH3O-2 + C2H5Cl-2 => CH4O-2 + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(128400,'cm^3/(mol*s)'), n=2, Ea=(907.7,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3O + C2H5CL => CH3OH + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3O + C2H5CL => CH3OH + CH2CLCH2 +""", +) + +entry( + index = 43210, + label = "C2H3O-2 + C2H5Cl-2 => CH3CHO_r1 + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(68950,'cm^3/(mol*s)'), n=2, Ea=(10638,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CHO + C2H5CL => CH3CHO + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CHO + C2H5CL => CH3CHO + CH2CLCH2 +""", +) + +entry( + index = 43211, + label = "C3H5O-3 + C2H5Cl-2 => C3H6O-3 + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(68950,'cm^3/(mol*s)'), n=2, Ea=(6941.2,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3COCH2 + C2H5CL => CH3COCH3 + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3COCH2 + C2H5CL => CH3COCH3 + CH2CLCH2 +""", +) + +entry( + index = 43212, + label = "C6H5 + C2H5Cl-2 => C6H6 + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(40600,'cm^3/(mol*s)'), n=2, Ea=(-256.9,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C6H5 + C2H5CL => C6H6 + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C6H5 + C2H5CL => C6H6 + CH2CLCH2 +""", +) + +entry( + index = 43213, + label = "CH3O2 + C2H5Cl-2 => CH4O2 + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(228300,'cm^3/(mol*s)'), n=2, Ea=(11316.2,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3O2 + C2H5CL => CH3O2H + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3O2 + C2H5CL => CH3O2H + CH2CLCH2 +""", +) + +entry( + index = 43214, + label = "CH3CH2OO_r3 + C2H5Cl-2 => C2H6O2 + C2H4Cl-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(228300,'cm^3/(mol*s)'), n=2, Ea=(11569.2,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5O2 + C2H5CL => C2H5O2H + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5O2 + C2H5CL => C2H5O2H + CH2CLCH2 +""", +) + +entry( + index = 43215, + label = "CH2Cl + C2H5Cl-2 => CH3Cl + C2H4Cl-2", + degeneracy = 3.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(31520,'cm^3/(mol*s)'), n=2, Ea=(5935.21,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CL + C2H5CL => CH3CL + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL + C2H5CL => CH3CL + CH2CLCH2 +""", +) + +entry( + index = 43216, + label = "CHCl2 + C2H5Cl-2 => CH2Cl2 + C2H4Cl-2", + degeneracy = 3.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(7056,'cm^3/(mol*s)'), n=2, Ea=(5299.91,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CHCL2 + C2H5CL => CH2CL2 + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CHCL2 + C2H5CL => CH2CL2 + CH2CLCH2 +""", +) + +entry( + index = 43217, + label = "CCl3 + C2H5Cl-2 => CHCl3 + C2H4Cl-2", + degeneracy = 3.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(33770,'cm^3/(mol*s)'), n=2, Ea=(579.76,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CCL3 + C2H5CL => CHCL3 + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CCL3 + C2H5CL => CHCL3 + CH2CLCH2 +""", +) + +entry( + index = 43218, + label = "C2H4Cl + C2H5Cl-2 => C2H5Cl + C2H4Cl-2", + degeneracy = 3.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(64350,'cm^3/(mol*s)'), n=2, Ea=(8349.74,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CHCL + C2H5CL => C2H5CL + CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CHCL + C2H5CL => C2H5CL + CH2CLCH2 +""", +) + +entry( + index = 43219, + label = "O2 + C2H5Cl => HO2_r12 + C2H4Cl", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(3.408e+06,'cm^3/(mol*s)'), n=2, Ea=(37648.9,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is O2 + C2H5CL => HO2 + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: O2 + C2H5CL => HO2 + CH3CHCL +""", +) + +entry( + index = 43220, + label = "HO2_r3 + C2H5Cl => H2O2 + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(107800,'cm^3/(mol*s)'), n=2, Ea=(9117.2,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HO2 + C2H5CL => H2O2 + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HO2 + C2H5CL => H2O2 + CH3CHCL +""", +) + +entry( + index = 43221, + label = "HCO_r3 + C2H5Cl => CH2O + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(252600,'cm^3/(mol*s)'), n=2, Ea=(9788.33,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HCO + C2H5CL => CH2O + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HCO + C2H5CL => CH2O + CH3CHCL +""", +) + +entry( + index = 43222, + label = "CH3_r3 + C2H5Cl => CH4b + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(78060,'cm^3/(mol*s)'), n=2, Ea=(3252.09,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3 + C2H5CL => CH4 + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3 + C2H5CL => CH4 + CH3CHCL +""", +) + +entry( + index = 43223, + label = "C2H5 + C2H5Cl => C2H6 + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(45970,'cm^3/(mol*s)'), n=2, Ea=(5609.86,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5 + C2H5CL => C2H6 + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5 + C2H5CL => C2H6 + CH3CHCL +""", +) + +entry( + index = 43224, + label = "C3H5 + C2H5Cl => C3H6 + C2H4Cl", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(48130,'cm^3/(mol*s)'), n=2, Ea=(12686.6,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C3H5-A + C2H5CL => C3H6 + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C3H5-A + C2H5CL => C3H6 + CH3CHCL +""", +) + +entry( + index = 43225, + label = "C3H7-2 + C2H5Cl => C3H8b + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(27070,'cm^3/(mol*s)'), n=2, Ea=(4637.45,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is NC3H7 + C2H5CL => C3H8 + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: NC3H7 + C2H5CL => C3H8 + CH3CHCL +""", +) + +entry( + index = 43226, + label = "C3H7 + C2H5Cl => C3H8 + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(27070,'cm^3/(mol*s)'), n=2, Ea=(6305.66,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is IC3H7 + C2H5CL => C3H8 + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: IC3H7 + C2H5CL => C3H8 + CH3CHCL +""", +) + +entry( + index = 43227, + label = "C2H3 + C2H5Cl => C2H4 + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(135700,'cm^3/(mol*s)'), n=2, Ea=(3272.85,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H3 + C2H5CL => C2H4 + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H3 + C2H5CL => C2H4 + CH3CHCL +""", +) + +entry( + index = 43228, + label = "C3H3 + C2H5Cl => C3H4-1 + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(54010,'cm^3/(mol*s)'), n=2, Ea=(12674.5,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C3H3 + C2H5CL => C3H4-A + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C3H3 + C2H5CL => C3H4-A + CH3CHCL +""", +) + +entry( + index = 43229, + label = "C4H3-3 + C2H5Cl => C4H4-2 + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(81740,'cm^3/(mol*s)'), n=2, Ea=(3687.08,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C4H3 + C2H5CL => C4H4 + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C4H3 + C2H5CL => C4H4 + CH3CHCL +""", +) + +entry( + index = 43230, + label = "C4H5 + C2H5Cl => C4H6-3 + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(54010,'cm^3/(mol*s)'), n=2, Ea=(3012.76,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C4H5 + C2H5CL => C4H6 + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C4H5 + C2H5CL => C4H6 + CH3CHCL +""", +) + +entry( + index = 43231, + label = "CH3O + C2H5Cl => CH4O + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(56550,'cm^3/(mol*s)'), n=2, Ea=(8291.86,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2OH + C2H5CL => CH3OH + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2OH + C2H5CL => CH3OH + CH3CHCL +""", +) + +entry( + index = 43232, + label = "C2H3O + C2H5Cl => C2H4O + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(270700,'cm^3/(mol*s)'), n=2, Ea=(11426.3,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CO + C2H5CL => CH3CHO + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CO + C2H5CL => CH3CHO + CH3CHCL +""", +) + +entry( + index = 43233, + label = "[CH]DCDO_p3 + C2H5Cl => CH2CO + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(85590,'cm^3/(mol*s)'), n=2, Ea=(3119.82,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HCCO + C2H5CL => CH2CO + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HCCO + C2H5CL => CH2CO + CH3CHCL +""", +) + +entry( + index = 43234, + label = "CH3O-2 + C2H5Cl => CH4O-2 + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(85590,'cm^3/(mol*s)'), n=2, Ea=(-158.49,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3O + C2H5CL => CH3OH + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3O + C2H5CL => CH3OH + CH3CHCL +""", +) + +entry( + index = 43235, + label = "C2H3O-2 + C2H5Cl => CH3CHO_r1 + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(45970,'cm^3/(mol*s)'), n=2, Ea=(9194.01,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CHO + C2H5CL => CH3CHO + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CHO + C2H5CL => CH3CHO + CH3CHCL +""", +) + +entry( + index = 43236, + label = "C3H5O-3 + C2H5Cl => C3H6O-3 + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(45970,'cm^3/(mol*s)'), n=2, Ea=(5609.86,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3COCH2 + C2H5CL => CH3COCH3 + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3COCH2 + C2H5CL => CH3COCH3 + CH3CHCL +""", +) + +entry( + index = 43237, + label = "C6H5 + C2H5Cl => C6H6 + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(27070,'cm^3/(mol*s)'), n=2, Ea=(-1340.05,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C6H5 + C2H5CL => C6H6 + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C6H5 + C2H5CL => C6H6 + CH3CHCL +""", +) + +entry( + index = 43238, + label = "CH3O2 + C2H5Cl => CH4O2 + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(152200,'cm^3/(mol*s)'), n=2, Ea=(9905.93,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3O2 + C2H5CL => CH3O2H + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3O2 + C2H5CL => CH3O2H + CH3CHCL +""", +) + +entry( + index = 43239, + label = "CH3CH2OO_r3 + C2H5Cl => C2H6O2 + C2H4Cl", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(152200,'cm^3/(mol*s)'), n=2, Ea=(10099.6,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5O2 + C2H5CL => C2H5O2H + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5O2 + C2H5CL => C2H5O2H + CH3CHCL +""", +) + +entry( + index = 43240, + label = "CH2Cl + C2H5Cl => CH3Cl + C2H4Cl", + degeneracy = 2.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(21010,'cm^3/(mol*s)'), n=2, Ea=(4656.39,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CL + C2H5CL => CH3CL + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL + C2H5CL => CH3CL + CH3CHCL +""", +) + +entry( + index = 43241, + label = "CHCl2 + C2H5Cl => CH2Cl2 + C2H4Cl", + degeneracy = 2.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(4704,'cm^3/(mol*s)'), n=2, Ea=(4115.5,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CHCL2 + C2H5CL => CH2CL2 + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CHCL2 + C2H5CL => CH2CL2 + CH3CHCL +""", +) + +entry( + index = 43242, + label = "CCl3 + C2H5Cl => CHCl3 + C2H4Cl", + degeneracy = 2.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(22510,'cm^3/(mol*s)'), n=2, Ea=(-393.58,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CCL3 + C2H5CL => CHCL3 + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CCL3 + C2H5CL => CHCL3 + CH3CHCL +""", +) + +entry( + index = 43243, + label = "C2H4Cl-2 + C2H5Cl => C2H5Cl-2 + C2H4Cl", + degeneracy = 2.0, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(25850,'cm^3/(mol*s)'), n=2, Ea=(8049.74,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CLCH2 + C2H5CL => C2H5CL + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CLCH2 + C2H5CL => C2H5CL + CH3CHCL +""", +) + +entry( + index = 43244, + label = "H + C2H4Cl2 => H2 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(9.627e+06,'cm^3/(mol*s)'), n=2, Ea=(2111.29,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is H + CH2CLCH2CL => H2 + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: H + CH2CLCH2CL => H2 + CLCH2CHCL +""", +) + +entry( + index = 43245, + label = "HO2_r3 + C2H4Cl2 => H2O2 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(215500,'cm^3/(mol*s)'), n=2, Ea=(9646.41,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HO2 + CH2CLCH2CL => H2O2 + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HO2 + CH2CLCH2CL => H2O2 + CLCH2CHCL +""", +) + +entry( + index = 43246, + label = "HCO_r3 + C2H4Cl2 => CH2O + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(505200,'cm^3/(mol*s)'), n=2, Ea=(10099.6,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HCO + CH2CLCH2CL => CH2O + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HCO + CH2CLCH2CL => CH2O + CLCH2CHCL +""", +) + +entry( + index = 43247, + label = "C2H5 + C2H4Cl2 => C2H6 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(91930,'cm^3/(mol*s)'), n=2, Ea=(5609.86,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5 + CH2CLCH2CL => C2H6 + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5 + CH2CLCH2CL => C2H6 + CLCH2CHCL +""", +) + +entry( + index = 43248, + label = "C3H5 + C2H4Cl2 => C3H6 + C2H3Cl2", + degeneracy = 8.0, + reversible = False, + kinetics = Arrhenius(A=(96270,'cm^3/(mol*s)'), n=2, Ea=(12880.3,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C3H5-A + CH2CLCH2CL => C3H6 + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C3H5-A + CH2CLCH2CL => C3H6 + CLCH2CHCL +""", +) + +entry( + index = 43249, + label = "C3H7-2 + C2H4Cl2 => C3H8b + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(54130,'cm^3/(mol*s)'), n=2, Ea=(4637.45,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is NC3H7 + CH2CLCH2CL => C3H8 + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: NC3H7 + CH2CLCH2CL => C3H8 + CLCH2CHCL +""", +) + +entry( + index = 43250, + label = "C3H7 + C2H4Cl2 => C3H8 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(54130,'cm^3/(mol*s)'), n=2, Ea=(6499.36,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is IC3H7 + CH2CLCH2CL => C3H8 + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: IC3H7 + CH2CLCH2CL => C3H8 + CLCH2CHCL +""", +) + +entry( + index = 43251, + label = "C2H3 + C2H4Cl2 => C2H4 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(271300,'cm^3/(mol*s)'), n=2, Ea=(2975.38,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H3 + CH2CLCH2CL => C2H4 + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H3 + CH2CLCH2CL => C2H4 + CLCH2CHCL +""", +) + +entry( + index = 43252, + label = "C3H3 + C2H4Cl2 => C3H4-1 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(12377,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C3H3 + CH2CLCH2CL => C3H4-A + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C3H3 + CH2CLCH2CL => C3H4-A + CLCH2CHCL +""", +) + +entry( + index = 43253, + label = "C4H3-3 + C2H4Cl2 => C4H4-2 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(163500,'cm^3/(mol*s)'), n=2, Ea=(3410.37,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C4H3 + CH2CLCH2CL => C4H4 + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C4H3 + CH2CLCH2CL => C4H4 + CLCH2CHCL +""", +) + +entry( + index = 43254, + label = "C4H5 + C2H4Cl2 => C4H6-3 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(2715.3,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C4H5 + CH2CLCH2CL => C4H6 + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C4H5 + CH2CLCH2CL => C4H6 + CLCH2CHCL +""", +) + +entry( + index = 43255, + label = "CH3O + C2H4Cl2 => CH4O + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(113100,'cm^3/(mol*s)'), n=2, Ea=(8291.86,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2OH + CH2CLCH2CL => CH3OH + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2OH + CH2CLCH2CL => CH3OH + CLCH2CHCL +""", +) + +entry( + index = 43256, + label = "C2H3O + C2H4Cl2 => C2H4O + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(541300,'cm^3/(mol*s)'), n=2, Ea=(11737.6,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CO + CH2CLCH2CL => CH3CHO + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CO + CH2CLCH2CL => CH3CHO + CLCH2CHCL +""", +) + +entry( + index = 43257, + label = "[CH]DCDO_p3 + C2H4Cl2 => CH2CO + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(171200,'cm^3/(mol*s)'), n=2, Ea=(3410.37,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HCCO + CH2CLCH2CL => CH2CO + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HCCO + CH2CLCH2CL => CH2CO + CLCH2CHCL +""", +) + +entry( + index = 43258, + label = "CH3O-2 + C2H4Cl2 => CH4O-2 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(171200,'cm^3/(mol*s)'), n=2, Ea=(-89.31,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3O + CH2CLCH2CL => CH3OH + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3O + CH2CLCH2CL => CH3OH + CLCH2CHCL +""", +) + +entry( + index = 43259, + label = "C2H3O-2 + C2H4Cl2 => CH3CHO_r1 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(91930,'cm^3/(mol*s)'), n=2, Ea=(9194.01,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CHO + CH2CLCH2CL => CH3CHO + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CHO + CH2CLCH2CL => CH3CHO + CLCH2CHCL +""", +) + +entry( + index = 43260, + label = "C3H5O-3 + C2H4Cl2 => C3H6O-3 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(91930,'cm^3/(mol*s)'), n=2, Ea=(5609.86,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3COCH2 + CH2CLCH2CL => CH3COCH3 + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3COCH2 + CH2CLCH2CL => CH3COCH3 + CLCH2CHCL +""", +) + +entry( + index = 43261, + label = "C6H5 + C2H4Cl2 => C6H6 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(54130,'cm^3/(mol*s)'), n=2, Ea=(-1637.52,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C6H5 + CH2CLCH2CL => C6H6 + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C6H5 + CH2CLCH2CL => C6H6 + CLCH2CHCL +""", +) + +entry( + index = 43262, + label = "CH3O2 + C2H4Cl2 => CH4O2 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(304400,'cm^3/(mol*s)'), n=2, Ea=(10099.6,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3O2 + CH2CLCH2CL => CH3O2H + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3O2 + CH2CLCH2CL => CH3O2H + CLCH2CHCL +""", +) + +entry( + index = 43263, + label = "CH3CH2OO_r3 + C2H4Cl2 => C2H6O2 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(304400,'cm^3/(mol*s)'), n=2, Ea=(10099.6,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5O2 + CH2CLCH2CL => C2H5O2H + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5O2 + CH2CLCH2CL => C2H5O2H + CLCH2CHCL +""", +) + +entry( + index = 43264, + label = "CH2Cl + C2H4Cl2 => CH3Cl + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(42020,'cm^3/(mol*s)'), n=2, Ea=(4725.57,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CL + CH2CLCH2CL => CH3CL + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL + CH2CLCH2CL => CH3CL + CLCH2CHCL +""", +) + +entry( + index = 43265, + label = "CHCl2 + C2H4Cl2 => CH2Cl2 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(9407,'cm^3/(mol*s)'), n=2, Ea=(4461.39,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CHCL2 + CH2CLCH2CL => CH2CL2 + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CHCL2 + CH2CLCH2CL => CH2CL2 + CLCH2CHCL +""", +) + +entry( + index = 43266, + label = "CCl3 + C2H4Cl2 => CHCl3 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(45030,'cm^3/(mol*s)'), n=2, Ea=(-6.18,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CCL3 + CH2CLCH2CL => CHCL3 + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CCL3 + CH2CLCH2CL => CHCL3 + CLCH2CHCL +""", +) + +entry( + index = 43267, + label = "C2H4Cl-2 + C2H4Cl2 => C2H5Cl-2 + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(51700,'cm^3/(mol*s)'), n=2, Ea=(8291.86,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CLCH2 + CH2CLCH2CL => C2H5CL + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CLCH2 + CH2CLCH2CL => C2H5CL + CLCH2CHCL +""", +) + +entry( + index = 43268, + label = "C2H4Cl + C2H4Cl2 => C2H5Cl + C2H3Cl2", + degeneracy = 4.0, + reversible = False, + kinetics = Arrhenius(A=(85800,'cm^3/(mol*s)'), n=2, Ea=(7393.51,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CHCL + CH2CLCH2CL => C2H5CL + CLCH2CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CHCL + CH2CLCH2CL => C2H5CL + CLCH2CHCL +""", +) + +entry( + index = 43269, + label = "O2 + C2H4Cl2-2 => HO2_r12 + C2H3Cl2-2", + degeneracy = 6.0, + reversible = False, + kinetics = Arrhenius(A=(2.982e+06,'cm^3/(mol*s)'), n=2, Ea=(36419.4,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is O2 + CH3CHCL2 => HO2 + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: O2 + CH3CHCL2 => HO2 + CL2CHCH2 +""", +) + +entry( + index = 43270, + label = "H + C2H4Cl2-2 => H2 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(4.212e+06,'cm^3/(mol*s)'), n=2, Ea=(1375.58,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is H + CH3CHCL2 => H2 + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: H + CH3CHCL2 => H2 + CL2CHCH2 +""", +) + +entry( + index = 43271, + label = "OH + C2H4Cl2-2 => H2O + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(699000,'cm^3/(mol*s)'), n=2, Ea=(-4045.24,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is OH + CH3CHCL2 => H2O + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: OH + CH3CHCL2 => H2O + CL2CHCH2 +""", +) + +entry( + index = 43272, + label = "O_rad + C2H4Cl2-2 => HO + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(2.368e+06,'cm^3/(mol*s)'), n=2, Ea=(133.52,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is O + CH3CHCL2 => OH + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: O + CH3CHCL2 => OH + CL2CHCH2 +""", +) + +entry( + index = 43273, + label = "HO2_r3 + C2H4Cl2-2 => H2O2 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(94290,'cm^3/(mol*s)'), n=2, Ea=(8749.88,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HO2 + CH3CHCL2 => H2O2 + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HO2 + CH3CHCL2 => H2O2 + CL2CHCH2 +""", +) + +entry( + index = 43274, + label = "HCO_r3 + C2H4Cl2-2 => CH2O + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(221000,'cm^3/(mol*s)'), n=2, Ea=(9195.31,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HCO + CH3CHCL2 => CH2O + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HCO + CH3CHCL2 => CH2O + CL2CHCH2 +""", +) + +entry( + index = 43275, + label = "CH3_r3 + C2H4Cl2-2 => CH4b + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(68300,'cm^3/(mol*s)'), n=2, Ea=(2217.02,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3 + CH3CHCL2 => CH4 + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3 + CH3CHCL2 => CH4 + CL2CHCH2 +""", +) + +entry( + index = 43276, + label = "C2H5 + C2H4Cl2-2 => C2H6 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(4790.58,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5 + CH3CHCL2 => C2H6 + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5 + CH3CHCL2 => C2H6 + CL2CHCH2 +""", +) + +entry( + index = 43277, + label = "C3H5 + C2H4Cl2-2 => C3H6 + C2H3Cl2-2", + degeneracy = 6.0, + reversible = False, + kinetics = Arrhenius(A=(42120,'cm^3/(mol*s)'), n=2, Ea=(11931.1,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C3H5-A + CH3CHCL2 => C3H6 + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C3H5-A + CH3CHCL2 => C3H6 + CL2CHCH2 +""", +) + +entry( + index = 43278, + label = "C3H7-2 + C2H4Cl2-2 => C3H8b + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(3839.43,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is NC3H7 + CH3CHCL2 => C3H8 + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: NC3H7 + CH3CHCL2 => C3H8 + CL2CHCH2 +""", +) + +entry( + index = 43279, + label = "C3H7 + C2H4Cl2-2 => C3H8 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(5661.66,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is IC3H7 + CH3CHCL2 => C3H8 + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: IC3H7 + CH3CHCL2 => C3H8 + CL2CHCH2 +""", +) + +entry( + index = 43280, + label = "C2H3 + C2H4Cl2-2 => C2H4 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(118700,'cm^3/(mol*s)'), n=2, Ea=(2217.02,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H3 + CH3CHCL2 => C2H4 + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H3 + CH3CHCL2 => C2H4 + CL2CHCH2 +""", +) + +entry( + index = 43281, + label = "C3H3 + C2H4Cl2-2 => C3H4-1 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(47260,'cm^3/(mol*s)'), n=2, Ea=(11435.6,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C3H3 + CH3CHCL2 => C3H4-A + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C3H3 + CH3CHCL2 => C3H4-A + CL2CHCH2 +""", +) + +entry( + index = 43282, + label = "C4H3-3 + C2H4Cl2-2 => C4H4-2 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(71520,'cm^3/(mol*s)'), n=2, Ea=(2641.17,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C4H3 + CH3CHCL2 => C4H4 + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C4H3 + CH3CHCL2 => C4H4 + CL2CHCH2 +""", +) + +entry( + index = 43283, + label = "C4H5 + C2H4Cl2-2 => C4H6-3 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(47260,'cm^3/(mol*s)'), n=2, Ea=(1963.59,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C4H5 + CH3CHCL2 => C4H6 + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C4H5 + CH3CHCL2 => C4H6 + CL2CHCH2 +""", +) + +entry( + index = 43284, + label = "CH3O + C2H4Cl2-2 => CH4O + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(49480,'cm^3/(mol*s)'), n=2, Ea=(7419.58,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2OH + CH3CHCL2 => CH3OH + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2OH + CH3CHCL2 => CH3OH + CL2CHCH2 +""", +) + +entry( + index = 43285, + label = "C2H3O + C2H4Cl2-2 => C2H4O + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(236800,'cm^3/(mol*s)'), n=2, Ea=(10806.2,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CO + CH3CHCL2 => CH3CHO + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CO + CH3CHCL2 => CH3CHO + CL2CHCH2 +""", +) + +entry( + index = 43286, + label = "[CH]DCDO_p3 + C2H4Cl2-2 => CH2CO + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(74890,'cm^3/(mol*s)'), n=2, Ea=(2641.17,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is HCCO + CH3CHCL2 => CH2CO + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HCCO + CH3CHCL2 => CH2CO + CL2CHCH2 +""", +) + +entry( + index = 43287, + label = "CH3O-2 + C2H4Cl2-2 => CH4O-2 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(74890,'cm^3/(mol*s)'), n=2, Ea=(-758.46,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3O + CH3CHCL2 => CH3OH + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3O + CH3CHCL2 => CH3OH + CL2CHCH2 +""", +) + +entry( + index = 43288, + label = "C2H3O-2 + C2H4Cl2-2 => CH3CHO_r1 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(8305.42,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CHO + CH3CHCL2 => CH3CHO + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CHO + CH3CHCL2 => CH3CHO + CL2CHCH2 +""", +) + +entry( + index = 43289, + label = "C3H5O-3 + C2H4Cl2-2 => C3H6O-3 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(4790.58,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3COCH2 + CH3CHCL2 => CH3COCH3 + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3COCH2 + CH3CHCL2 => CH3COCH3 + CL2CHCH2 +""", +) + +entry( + index = 43290, + label = "C6H5 + C2H4Cl2-2 => C6H6 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(-2248.03,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C6H5 + CH3CHCL2 => C6H6 + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C6H5 + CH3CHCL2 => C6H6 + CL2CHCH2 +""", +) + +entry( + index = 43291, + label = "CH3O2 + C2H4Cl2-2 => CH4O2 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(133200,'cm^3/(mol*s)'), n=2, Ea=(9195.31,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3O2 + CH3CHCL2 => CH3O2H + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3O2 + CH3CHCL2 => CH3O2H + CL2CHCH2 +""", +) + +entry( + index = 43292, + label = "CH3CH2OO_r3 + C2H4Cl2-2 => C2H6O2 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(133200,'cm^3/(mol*s)'), n=2, Ea=(9195.31,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H5O2 + CH3CHCL2 => C2H5O2H + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5O2 + CH3CHCL2 => C2H5O2H + CL2CHCH2 +""", +) + +entry( + index = 43293, + label = "CH2Cl + C2H4Cl2-2 => CH3Cl + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(18380,'cm^3/(mol*s)'), n=2, Ea=(3925.57,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CL + CH3CHCL2 => CH3CL + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL + CH3CHCL2 => CH3CL + CL2CHCH2 +""", +) + +entry( + index = 43294, + label = "CHCl2 + C2H4Cl2-2 => CH2Cl2 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(4116,'cm^3/(mol*s)'), n=2, Ea=(3667.36,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CHCL2 + CH3CHCL2 => CH2CL2 + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CHCL2 + CH3CHCL2 => CH2CL2 + CL2CHCH2 +""", +) + +entry( + index = 43295, + label = "CCl3 + C2H4Cl2-2 => CHCl3 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(19700,'cm^3/(mol*s)'), n=2, Ea=(-678.14,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CCL3 + CH3CHCL2 => CHCL3 + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CCL3 + CH3CHCL2 => CHCL3 + CL2CHCH2 +""", +) + +entry( + index = 43296, + label = "C2H4Cl-2 + C2H4Cl2-2 => C2H5Cl-2 + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(22620,'cm^3/(mol*s)'), n=2, Ea=(7419.58,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CLCH2 + CH3CHCL2 => C2H5CL + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CLCH2 + CH3CHCL2 => C2H5CL + CL2CHCH2 +""", +) + +entry( + index = 43297, + label = "C2H4Cl + C2H4Cl2-2 => C2H5Cl + C2H3Cl2-2", + degeneracy = 3.0, + reversible = False, + kinetics = Arrhenius(A=(37540,'cm^3/(mol*s)'), n=2, Ea=(6538.17,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH3CHCL + CH3CHCL2 => C2H5CL + CL2CHCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH3CHCL + CH3CHCL2 => C2H5CL + CL2CHCH2 +""", +) + +entry( + index = 43298, + label = "CClF2 + BrH <=> CHClF2 + Br-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.51e+11,'cm^3/(mol*s)'), n=0, Ea=(2629,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HBR + CF2CL <=> CHF2CL + BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HBR + CF2CL <=> CHF2CL + BR +""", +) + +entry( + index = 43299, + label = "CBrF2 + BrH <=> CHBrF2 + Br-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(2557,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF2BR + HBR <=> CHF2BR + BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF2BR + HBR <=> CHF2BR + BR +""", +) + +entry( + index = 43300, + label = "CBrF2 + HCl <=> CHBrF2 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.86e+11,'cm^3/(mol*s)'), n=0, Ea=(5162,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF2BR + HCL <=> CHF2BR + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF2BR + HCL <=> CHF2BR + CL +""", +) + +entry( + index = 43301, + label = "CClF2 + HCl <=> CHClF2 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.86e+11,'cm^3/(mol*s)'), n=0, Ea=(5162,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF2CL + HCL <=> CHF2CL + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF2CL + HCL <=> CHF2CL + CL +""", +) + +entry( + index = 43302, + label = "Br-2 + H2 <=> BrH + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(19120,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is BR + H2 <=> HBR + H""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: BR + H2 <=> HBR + H +""", +) + +entry( + index = 43303, + label = "CH2 + HCl <=> CH3 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(865,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2 + HCL <=> CH3 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2 + HCL <=> CH3 + CL +""", +) + +entry( + index = 43304, + label = "H + CHF3 <=> H2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.83e+06,'cm^3/(mol*s)'), n=2.06, Ea=(12300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF3 + H <=> CF3 + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF3 + H <=> CF3 + H2 +""", +) + +entry( + index = 43305, + label = "H + CHF <=> H2 + CF-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF + H <=> CF + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF + H <=> CF + H2 +""", +) + +entry( + index = 43306, + label = "F + H2 <=> FH + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is H2 + F <=> H + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: H2 + F <=> H + HF +""", +) + +entry( + index = 43307, + label = "F + HO <=> FH + O_rad", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is OH + F <=> O + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: OH + F <=> O + HF +""", +) + +entry( + index = 43308, + label = "F + HO2_r12 <=> FH + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HO2 + F <=> O2 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HO2 + F <=> O2 + HF +""", +) + +entry( + index = 43309, + label = "F + H2O <=> FH + OH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is H2O + F <=> OH + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: H2O + F <=> OH + HF +""", +) + +entry( + index = 43310, + label = "F + H2O2 <=> FH + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is H2O2 + F <=> HO2 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: H2O2 + F <=> HO2 + HF +""", +) + +entry( + index = 43311, + label = "H + CH3F <=> H2 + CH2F", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3, Ea=(5300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3F + H <=> CH2F + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3F + H <=> CH2F + H2 +""", +) + +entry( + index = 43312, + label = "H + CH2F2 <=> H2 + CHF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1650,'cm^3/(mol*s)'), n=3, Ea=(5600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F2 + H <=> CHF2 + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F2 + H <=> CHF2 + H2 +""", +) + +entry( + index = 43313, + label = "O_rad + CH3F <=> HO + CH2F", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6.5e+07,'cm^3/(mol*s)'), n=1.5, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3F + O <=> CH2F + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3F + O <=> CH2F + OH +""", +) + +entry( + index = 43314, + label = "O_rad + CH2F2 <=> HO + CHF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.25e+07,'cm^3/(mol*s)'), n=1.5, Ea=(6100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F2 + O <=> CHF2 + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F2 + O <=> CHF2 + OH +""", +) + +entry( + index = 43315, + label = "O_rad + CHF3 <=> HO + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.07e+14,'cm^3/(mol*s)'), n=0, Ea=(18950,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF3 + O <=> CF3 + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF3 + O <=> CF3 + OH +""", +) + +entry( + index = 43316, + label = "OH + CH2F2 <=> H2O + CHF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2540,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F2 + OH <=> CHF2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F2 + OH <=> CHF2 + H2O +""", +) + +entry( + index = 43317, + label = "OH + CHF3 <=> H2O + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.55, Ea=(3670,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF3 + OH <=> CF3 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF3 + OH <=> CF3 + H2O +""", +) + +entry( + index = 43318, + label = "CH2F + H2O2 <=> CH3F + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F + H2O2 <=> CH3F + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F + H2O2 <=> CH3F + HO2 +""", +) + +entry( + index = 43319, + label = "CHF2 + H2O2 <=> CH2F2 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2 + H2O2 <=> CH2F2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2 + H2O2 <=> CH2F2 + HO2 +""", +) + +entry( + index = 43320, + label = "CF3 + H2O2 <=> CHF3 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3 + H2O2 <=> CHF3 + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3 + H2O2 <=> CHF3 + HO2 +""", +) + +entry( + index = 43321, + label = "CH3_r3 + CH3F <=> CH4b + CH2F", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3F + CH3 <=> CH2F + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3F + CH3 <=> CH2F + CH4 +""", +) + +entry( + index = 43322, + label = "CH3_r3 + CH2F2 <=> CH4b + CHF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F2 + CH3 <=> CHF2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F2 + CH3 <=> CHF2 + CH4 +""", +) + +entry( + index = 43323, + label = "CF3 + CH4b <=> CHF3 + CH3_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(8.34e+11,'cm^3/(mol*s)'), n=0, Ea=(10920,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3 + CH4 <=> CHF3 + CH3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3 + CH4 <=> CHF3 + CH3 +""", +) + +entry( + index = 43324, + label = "CF3 + CH3F <=> CHF3 + CH2F", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.75e+11,'cm^3/(mol*s)'), n=0, Ea=(11210,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3F + CF3 <=> CH2F + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3F + CF3 <=> CH2F + CHF3 +""", +) + +entry( + index = 43325, + label = "CH2F + CH2F2 <=> CH3F + CHF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F2 + CH2F <=> CHF2 + CH3F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F2 + CH2F <=> CHF2 + CH3F +""", +) + +entry( + index = 43326, + label = "CF3 + CH2F2 <=> CHF3 + CHF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.27e+11,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F2 + CF3 <=> CHF2 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F2 + CF3 <=> CHF2 + CHF3 +""", +) + +entry( + index = 43327, + label = "CH2F + CH4O-2 <=> CH3F + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3OH + CH2F <=> CH3O + CH3F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3OH + CH2F <=> CH3O + CH3F +""", +) + +entry( + index = 43328, + label = "CHF2 + CH4O-2 <=> CH2F2 + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3OH + CHF2 <=> CH3O + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3OH + CHF2 <=> CH3O + CH2F2 +""", +) + +entry( + index = 43329, + label = "CF3 + CH4O-2 <=> CHF3 + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(5500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3OH + CF3 <=> CH3O + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3OH + CF3 <=> CH3O + CHF3 +""", +) + +entry( + index = 43330, + label = "CH2F + CH4O <=> CH3F + CH3O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3OH + CH2F <=> CH2OH + CH3F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3OH + CH2F <=> CH2OH + CH3F +""", +) + +entry( + index = 43331, + label = "CHF2 + CH4O <=> CH2F2 + CH3O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(9300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3OH + CHF2 <=> CH2OH + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3OH + CHF2 <=> CH2OH + CH2F2 +""", +) + +entry( + index = 43332, + label = "CF3 + CH4O <=> CHF3 + CH3O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(5700,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3OH + CF3 <=> CH2OH + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3OH + CF3 <=> CH2OH + CHF3 +""", +) + +entry( + index = 43333, + label = "CH2F + CH2O <=> CH3F + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(8300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2O + CH2F <=> HCO + CH3F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2O + CH2F <=> HCO + CH3F +""", +) + +entry( + index = 43334, + label = "CHF2 + CH2O <=> CH2F2 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(7800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2O + CHF2 <=> HCO + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2O + CHF2 <=> HCO + CH2F2 +""", +) + +entry( + index = 43335, + label = "CF3 + CH2O <=> CHF3 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(4600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2O + CF3 <=> HCO + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2O + CF3 <=> HCO + CHF3 +""", +) + +entry( + index = 43336, + label = "CH2F + HO2_r12 <=> CH3F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F + HO2 <=> CH3F + O2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F + HO2 <=> CH3F + O2 +""", +) + +entry( + index = 43337, + label = "CHF2 + HO2_r12 <=> CH2F2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2 + HO2 <=> CH2F2 + O2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2 + HO2 <=> CH2F2 + O2 +""", +) + +entry( + index = 43338, + label = "CF3 + HO2_r12 <=> CHF3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CHF3 + O2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3 + HO2 <=> CHF3 + O2 +""", +) + +entry( + index = 43339, + label = "CF-2 + CH2O => CHF + HCO_r3", + degeneracy = 2.0, + reversible = False, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF + CH2O => CHF + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF + CH2O => CHF + HCO +""", +) + +entry( + index = 43340, + label = "H + CHFO <=> H2 + CFO_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF:O + H <=> CF:O + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF:O + H <=> CF:O + H2 +""", +) + +entry( + index = 43341, + label = "O_rad + CHFO <=> HO + CFO_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF:O + O <=> CF:O + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF:O + O <=> CF:O + OH +""", +) + +entry( + index = 43342, + label = "OH + CHFO <=> H2O + CFO_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.72e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF:O + OH <=> CF:O + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF:O + OH <=> CF:O + H2O +""", +) + +entry( + index = 43343, + label = "CFO_r3 + H2O2 <=> CHFO + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF:O + H2O2 <=> CHF:O + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF:O + H2O2 <=> CHF:O + HO2 +""", +) + +entry( + index = 43344, + label = "CH3_r3 + CHFO <=> CH4b + CFO_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF:O + CH3 <=> CF:O + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF:O + CH3 <=> CF:O + CH4 +""", +) + +entry( + index = 43345, + label = "CH2F + CHFO <=> CH3F + CFO_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF:O + CH2F <=> CF:O + CH3F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF:O + CH2F <=> CF:O + CH3F +""", +) + +entry( + index = 43346, + label = "CHF2 + CHFO <=> CH2F2 + CFO_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF:O + CHF2 <=> CF:O + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF:O + CHF2 <=> CF:O + CH2F2 +""", +) + +entry( + index = 43347, + label = "CF3 + CHFO <=> CHF3 + CFO_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF:O + CF3 <=> CF:O + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF:O + CF3 <=> CF:O + CHF3 +""", +) + +entry( + index = 43348, + label = "C2H3 + CHFO <=> C2H4 + CFO_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF:O + C2H3 <=> CF:O + C2H4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF:O + C2H3 <=> CF:O + C2H4 +""", +) + +entry( + index = 43349, + label = "H + CH3-CH2F <=> H2 + CH2F-CH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CH2F + H <=> CH2F-CH2 + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CH2F + H <=> CH2F-CH2 + H2 +""", +) + +entry( + index = 43350, + label = "O_rad + CH3-CH2F <=> HO + CH2F-CH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CH2F + O <=> CH2F-CH2 + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CH2F + O <=> CH2F-CH2 + OH +""", +) + +entry( + index = 43351, + label = "OH + CH3-CH2F <=> H2O + CH2F-CH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CH2F + OH <=> CH2F-CH2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CH2F + OH <=> CH2F-CH2 + H2O +""", +) + +entry( + index = 43352, + label = "H + C2H5F <=> H2 + CH3-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CH2F + H <=> CH3-CHF + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CH2F + H <=> CH3-CHF + H2 +""", +) + +entry( + index = 43353, + label = "O_rad + C2H5F <=> HO + CH3-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CH2F + O <=> CH3-CHF + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CH2F + O <=> CH3-CHF + OH +""", +) + +entry( + index = 43354, + label = "OH + C2H5F <=> H2O + CH3-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CH2F + OH <=> CH3-CHF + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CH2F + OH <=> CH3-CHF + H2O +""", +) + +entry( + index = 43355, + label = "H + CH3-CHF2 <=> H2 + CHF2-CH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CHF2-CH2 + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF2 + H <=> CHF2-CH2 + H2 +""", +) + +entry( + index = 43356, + label = "O_rad + CH3-CHF2 <=> HO + CHF2-CH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CHF2-CH2 + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF2 + O <=> CHF2-CH2 + OH +""", +) + +entry( + index = 43357, + label = "OH + CH3-CHF2 <=> H2O + CHF2-CH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1132,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CHF2-CH2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF2 + OH <=> CHF2-CH2 + H2O +""", +) + +entry( + index = 43358, + label = "H + CH3-CHF2_2 <=> H2 + CH3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(9300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CH3-CF2 + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF2 + H <=> CH3-CF2 + H2 +""", +) + +entry( + index = 43359, + label = "O_rad + CH3-CHF2_2 <=> HO + CH3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+07,'cm^3/(mol*s)'), n=1.6, Ea=(6300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CH3-CF2 + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF2 + O <=> CH3-CF2 + OH +""", +) + +entry( + index = 43360, + label = "OH + CH3-CHF2_2 <=> H2O + CH3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(1332,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CH3-CF2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF2 + OH <=> CH3-CF2 + H2O +""", +) + +entry( + index = 43361, + label = "H + CH3-CF3 <=> H2 + CF3-CH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=1.1, Ea=(12700,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CF3 + H <=> CF3-CH2 + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CF3 + H <=> CF3-CH2 + H2 +""", +) + +entry( + index = 43362, + label = "O_rad + CH3-CF3 <=> HO + CF3-CH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=1.1, Ea=(9700,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CF3 + O <=> CF3-CH2 + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CF3 + O <=> CF3-CH2 + OH +""", +) + +entry( + index = 43363, + label = "OH + CH3-CF3 <=> H2O + CF3-CH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4.08e+09,'cm^3/(mol*s)'), n=1.1, Ea=(4670,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CF3 + OH <=> CF3-CH2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CF3 + OH <=> CF3-CH2 + H2O +""", +) + +entry( + index = 43364, + label = "H + CH2F-CH2F <=> H2 + CH2F-CHF", + degeneracy = 4.0, + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CH2F + H <=> CH2F-CHF + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CH2F + H <=> CH2F-CHF + H2 +""", +) + +entry( + index = 43365, + label = "O_rad + CH2F-CH2F <=> HO + CH2F-CHF", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CH2F + O <=> CH2F-CHF + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CH2F + O <=> CH2F-CHF + OH +""", +) + +entry( + index = 43366, + label = "OH + CH2F-CH2F <=> H2O + CH2F-CHF", + degeneracy = 4.0, + kinetics = Arrhenius(A=(6.16e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1610,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CH2F + OH <=> CH2F-CHF + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CH2F + OH <=> CH2F-CHF + H2O +""", +) + +entry( + index = 43367, + label = "H + CH2F-CHF2 <=> H2 + CHF2-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + H <=> CHF2-CHF + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF2 + H <=> CHF2-CHF + H2 +""", +) + +entry( + index = 43368, + label = "O_rad + CH2F-CHF2 <=> HO + CHF2-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + O <=> CHF2-CHF + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF2 + O <=> CHF2-CHF + OH +""", +) + +entry( + index = 43369, + label = "OH + CH2F-CHF2 <=> H2O + CHF2-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.05e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + OH <=> CHF2-CHF + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF2 + OH <=> CHF2-CHF + H2O +""", +) + +entry( + index = 43370, + label = "H + C2H3F3 <=> H2 + CH2F-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(11000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + H <=> CH2F-CF2 + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF2 + H <=> CH2F-CF2 + H2 +""", +) + +entry( + index = 43371, + label = "O_rad + C2H3F3 <=> HO + CH2F-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.7, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + O <=> CH2F-CF2 + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF2 + O <=> CH2F-CF2 + OH +""", +) + +entry( + index = 43372, + label = "OH + C2H3F3 <=> H2O + CH2F-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.06e+07,'cm^3/(mol*s)'), n=1.7, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + OH <=> CH2F-CF2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF2 + OH <=> CH2F-CF2 + H2O +""", +) + +entry( + index = 43373, + label = "H + CH2F-CF3 <=> H2 + CF3-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(10500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CF3 + H <=> CF3-CHF + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CF3 + H <=> CF3-CHF + H2 +""", +) + +entry( + index = 43374, + label = "O_rad + CH2F-CF3 <=> HO + CF3-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(7500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CF3 + O <=> CF3-CHF + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CF3 + O <=> CF3-CHF + OH +""", +) + +entry( + index = 43375, + label = "OH + CH2F-CF3 <=> H2O + CF3-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.1e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2524,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CF3 + OH <=> CF3-CHF + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CF3 + OH <=> CF3-CHF + H2O +""", +) + +entry( + index = 43376, + label = "H + CHF2-CHF2 <=> H2 + CHF2-CF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(10600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CHF2 + H <=> CHF2-CF2 + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CHF2 + H <=> CHF2-CF2 + H2 +""", +) + +entry( + index = 43377, + label = "O_rad + CHF2-CHF2 <=> HO + CHF2-CF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(7600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CHF2 + O <=> CHF2-CF2 + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CHF2 + O <=> CHF2-CF2 + OH +""", +) + +entry( + index = 43378, + label = "OH + CHF2-CHF2 <=> H2O + CHF2-CF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2643,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CHF2 + OH <=> CHF2-CF2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CHF2 + OH <=> CHF2-CF2 + H2O +""", +) + +entry( + index = 43379, + label = "H + CHF2-CF3 <=> H2 + CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CF3 + H <=> CF3-CF2 + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CF3 + H <=> CF3-CF2 + H2 +""", +) + +entry( + index = 43380, + label = "O_rad + CHF2-CF3 <=> HO + CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CF3 + O <=> CF3-CF2 + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CF3 + O <=> CF3-CF2 + OH +""", +) + +entry( + index = 43381, + label = "OH + CHF2-CF3 <=> H2O + CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CF3 + OH <=> CF3-CF2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CF3 + OH <=> CF3-CF2 + H2O +""", +) + +entry( + index = 43382, + label = "CH3-CHF + H2O2 <=> C2H5F + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF + H2O2 <=> CH3-CH2F + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF + H2O2 <=> CH3-CH2F + HO2 +""", +) + +entry( + index = 43383, + label = "CH3-CF2 + H2O2 <=> CH3-CHF2_2 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2 +""", +) + +entry( + index = 43384, + label = "CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2 +""", +) + +entry( + index = 43385, + label = "CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2 +""", +) + +entry( + index = 43386, + label = "CH2F-CF2 + H2O2 <=> C2H3F3 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2 +""", +) + +entry( + index = 43387, + label = "CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2 +""", +) + +entry( + index = 43388, + label = "CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2 +""", +) + +entry( + index = 43389, + label = "CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2 +""", +) + +entry( + index = 43390, + label = "CF3-CHF + H2O2 <=> CH2F-CF3 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3-CHF + H2O2 <=> CH2F-CF3 + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3-CHF + H2O2 <=> CH2F-CF3 + HO2 +""", +) + +entry( + index = 43391, + label = "CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2 +""", +) + +entry( + index = 43392, + label = "CH3_r3 + CH3-CH2F <=> CH4b + CH2F-CH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CH2F + CH3 <=> CH2F-CH2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CH2F + CH3 <=> CH2F-CH2 + CH4 +""", +) + +entry( + index = 43393, + label = "CH3_r3 + C2H5F <=> CH4b + CH3-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CH2F + CH3 <=> CH3-CHF + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CH2F + CH3 <=> CH3-CHF + CH4 +""", +) + +entry( + index = 43394, + label = "C2H3 + C2H5F <=> C2H4 + CH3-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CH2F + C2H3 <=> CH3-CHF + C2H4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CH2F + C2H3 <=> CH3-CHF + C2H4 +""", +) + +entry( + index = 43395, + label = "CH3_r3 + CH3-CHF2 <=> CH4b + CHF2-CH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4 +""", +) + +entry( + index = 43396, + label = "CH3_r3 + CH3-CHF2_2 <=> CH4b + CH3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH3 <=> CH3-CF2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF2 + CH3 <=> CH3-CF2 + CH4 +""", +) + +entry( + index = 43397, + label = "C2H3 + CH3-CHF2_2 <=> C2H4 + CH3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4 +""", +) + +entry( + index = 43398, + label = "CH3_r3 + CH3-CF3 <=> CH4b + CF3-CH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CF3 + CH3 <=> CF3-CH2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CF3 + CH3 <=> CF3-CH2 + CH4 +""", +) + +entry( + index = 43399, + label = "CH3_r3 + CH2F-CH2F <=> CH4b + CH2F-CHF", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CH2F + CH3 <=> CH2F-CHF + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CH2F + CH3 <=> CH2F-CHF + CH4 +""", +) + +entry( + index = 43400, + label = "CH3_r3 + CH2F-CHF2 <=> CH4b + CHF2-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4 +""", +) + +entry( + index = 43401, + label = "CH3_r3 + C2H3F3 <=> CH4b + CH2F-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4 +""", +) + +entry( + index = 43402, + label = "C2H3 + C2H3F3 <=> C2H4 + CH2F-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4 +""", +) + +entry( + index = 43403, + label = "CH3_r3 + CH2F-CF3 <=> CH4b + CF3-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CF3 + CH3 <=> CF3-CHF + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CF3 + CH3 <=> CF3-CHF + CH4 +""", +) + +entry( + index = 43404, + label = "CH3_r3 + CHF2-CHF2 <=> CH4b + CHF2-CF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4 +""", +) + +entry( + index = 43405, + label = "C2H3 + CHF2-CHF2 <=> C2H4 + CHF2-CF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4 +""", +) + +entry( + index = 43406, + label = "CH3_r3 + CHF2-CF3 <=> CH4b + CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3 <=> CF3-CF2 + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CF3 + CH3 <=> CF3-CF2 + CH4 +""", +) + +entry( + index = 43407, + label = "C2H3 + CHF2-CF3 <=> C2H4 + CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4 +""", +) + +entry( + index = 43408, + label = "C2H5O-7 + CHF2-CF3 <=> CH3CH2OH_rO + CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H5O <=> CF3-CF2 + C2H5OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CF3 + C2H5O <=> CF3-CF2 + C2H5OH +""", +) + +entry( + index = 43409, + label = "C2H5O + CHF2-CF3 <=> C2H6O + CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CF3 + SC2H4OH <=> CF3-CF2 + C2H5OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CF3 + SC2H4OH <=> CF3-CF2 + C2H5OH +""", +) + +entry( + index = 43410, + label = "C2H5O-2 + CHF2-CF3 <=> C2H6O-2 + CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CF3 + PC2H4OH <=> CF3-CF2 + C2H5OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CF3 + PC2H4OH <=> CF3-CF2 + C2H5OH +""", +) + +entry( + index = 43411, + label = "CH2F + C2H5F <=> CH3F + CH3-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CH2F + CH2F <=> CH3-CHF + CH3F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CH2F + CH2F <=> CH3-CHF + CH3F +""", +) + +entry( + index = 43412, + label = "CH2F + CH3-CHF2_2 <=> CH3F + CH3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F +""", +) + +entry( + index = 43413, + label = "CH2F + C2H3F3 <=> CH3F + CH2F-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F +""", +) + +entry( + index = 43414, + label = "CHF2 + C2H5F <=> CH2F2 + CH3-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2 +""", +) + +entry( + index = 43415, + label = "CHF2 + CH3-CHF2_2 <=> CH2F2 + CH3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2 +""", +) + +entry( + index = 43416, + label = "CHF2 + C2H3F3 <=> CH2F2 + CH2F-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2 +""", +) + +entry( + index = 43417, + label = "CF3 + C2H5F <=> CHF3 + CH3-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CH2F + CF3 <=> CH3-CHF + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CH2F + CF3 <=> CH3-CHF + CHF3 +""", +) + +entry( + index = 43418, + label = "CF3 + CH3-CHF2_2 <=> CHF3 + CH3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3 +""", +) + +entry( + index = 43419, + label = "CF3 + C2H3F3 <=> CHF3 + CH2F-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3 +""", +) + +entry( + index = 43420, + label = "CF3 + CH2F-CF3 <=> CHF3 + CF3-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CF3 + CF3 <=> CF3-CHF + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CF3 + CF3 <=> CF3-CHF + CHF3 +""", +) + +entry( + index = 43421, + label = "CH3-CHF + HO2_r12 <=> C2H5F + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF + HO2 <=> CH3-CH2F + O2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF + HO2 <=> CH3-CH2F + O2 +""", +) + +entry( + index = 43422, + label = "CH3-CF2 + HO2_r12 <=> CH3-CHF2_2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 <=> CH3-CHF2 + O2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CF2 + HO2 <=> CH3-CHF2 + O2 +""", +) + +entry( + index = 43423, + label = "CH2F-CF2 + HO2_r12 <=> C2H3F3 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2 +""", +) + +entry( + index = 43424, + label = "CH3-CHF + CH2O <=> C2H5F + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF + CH2O <=> CH3-CH2F + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF + CH2O <=> CH3-CH2F + HCO +""", +) + +entry( + index = 43425, + label = "CH3-CF2 + CH2O <=> CH3-CHF2_2 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CF2 + CH2O <=> CH3-CHF2 + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CF2 + CH2O <=> CH3-CHF2 + HCO +""", +) + +entry( + index = 43426, + label = "CH2F-CH2 + CH2O <=> CH3-CH2F + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CH2 + CH2O <=> CH3-CH2F + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CH2 + CH2O <=> CH3-CH2F + HCO +""", +) + +entry( + index = 43427, + label = "CH2F-CHF + CH2O <=> CH2F-CH2F + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF + CH2O <=> CH2F-CH2F + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF + CH2O <=> CH2F-CH2F + HCO +""", +) + +entry( + index = 43428, + label = "CH2F-CF2 + CH2O <=> C2H3F3 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO +""", +) + +entry( + index = 43429, + label = "CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO +""", +) + +entry( + index = 43430, + label = "CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO +""", +) + +entry( + index = 43431, + label = "CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO +""", +) + +entry( + index = 43432, + label = "CF3-CH2 + CH2O <=> CH3-CF3 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3-CH2 + CH2O <=> CH3-CF3 + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3-CH2 + CH2O <=> CH3-CF3 + HCO +""", +) + +entry( + index = 43433, + label = "CF3-CHF + CH2O <=> CH2F-CF3 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3-CHF + CH2O <=> CH2F-CF3 + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3-CHF + CH2O <=> CH2F-CF3 + HCO +""", +) + +entry( + index = 43434, + label = "CF3-CF2 + CH2O <=> CHF2-CF3 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3-CF2 + CH2O <=> CHF2-CF3 + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3-CF2 + CH2O <=> CHF2-CF3 + HCO +""", +) + +entry( + index = 43435, + label = "H + CH2CHF_2 <=> H2 + C2H2F-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CHF:CH[Z] + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2:CHF + H <=> CHF:CH[Z] + H2 +""", +) + +entry( + index = 43436, + label = "H + CH2CHF <=> H2 + CH2CF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH2:CF + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2:CHF + H <=> CH2:CF + H2 +""", +) + +entry( + index = 43437, + label = "H + CH2CF2 <=> H2 + C2HF2-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(670000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CF2:CH + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2:CF2 + H <=> CF2:CH + H2 +""", +) + +entry( + index = 43438, + label = "H + CHFCHF[Z] <=> H2 + C2HF2-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + H <=> CHF:CF[Z] + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF:CHF[Z] + H <=> CHF:CF[Z] + H2 +""", +) + +entry( + index = 43439, + label = "H + CHFCF2 <=> H2 + C2F3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CF2:CF + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF:CF2 + H <=> CF2:CF + H2 +""", +) + +entry( + index = 43440, + label = "OH + CH2CHF_2 <=> H2O + C2H2F-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2:CHF + OH <=> CHF:CH[Z] + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2:CHF + OH <=> CHF:CH[Z] + H2O +""", +) + +entry( + index = 43441, + label = "OH + CH2CHF <=> H2O + CH2CF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2:CHF + OH <=> CH2:CF + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2:CHF + OH <=> CH2:CF + H2O +""", +) + +entry( + index = 43442, + label = "OH + CHFCHF[Z] <=> H2O + C2HF2-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF:CHF[Z] + OH <=> CHF:CF[Z] + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF:CHF[Z] + OH <=> CHF:CF[Z] + H2O +""", +) + +entry( + index = 43443, + label = "OH + CH2CF2 <=> H2O + C2HF2-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2:CF2 + OH <=> CF2:CH + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2:CF2 + OH <=> CF2:CH + H2O +""", +) + +entry( + index = 43444, + label = "OH + CHFCF2 <=> H2O + C2F3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CF2:CF + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF:CF2 + OH <=> CF2:CF + H2O +""", +) + +entry( + index = 43445, + label = "H + CHFCO <=> H2 + C2FO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHFCO + H <=> CFCO + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHFCO + H <=> CFCO + H2 +""", +) + +entry( + index = 43446, + label = "OH + CHFCO <=> H2O + C2FO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHFCO + OH <=> CFCO + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHFCO + OH <=> CFCO + H2O +""", +) + +entry( + index = 43447, + label = "F + CH4b <=> FH + CH3_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(5.9e+12,'cm^3/(mol*s)'), n=0.5, Ea=(450,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH4 + F <=> CH3 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH4 + F <=> CH3 + HF +""", +) + +entry( + index = 43448, + label = "F + CH3F <=> FH + CH2F", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.35e+14,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3F + F <=> CH2F + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3F + F <=> CH2F + HF +""", +) + +entry( + index = 43449, + label = "F + CH2F2 <=> FH + CHF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(1850,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F2 + F <=> CHF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F2 + F <=> CHF2 + HF +""", +) + +entry( + index = 43450, + label = "F + CHF3 <=> FH + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3700,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF3 + F <=> CF3 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF3 + F <=> CF3 + HF +""", +) + +entry( + index = 43451, + label = "F + CH4O-2 <=> FH + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.62e+09,'cm^3/(mol*s)'), n=1.44, Ea=(-205,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3OH + F <=> CH3O + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3OH + F <=> CH3O + HF +""", +) + +entry( + index = 43452, + label = "F + CH4O <=> FH + CH3O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4.62e+07,'cm^3/(mol*s)'), n=1.97, Ea=(-300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3OH + F <=> CH2OH + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3OH + F <=> CH2OH + HF +""", +) + +entry( + index = 43453, + label = "F + CH2O <=> FH + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2O + F <=> HCO + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2O + F <=> HCO + HF +""", +) + +entry( + index = 43454, + label = "F + CHFO <=> FH + CFO_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF:O + F <=> CF:O + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF:O + F <=> CF:O + HF +""", +) + +entry( + index = 43455, + label = "F + C2H6 <=> FH + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H6 + F <=> C2H5 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H6 + F <=> C2H5 + HF +""", +) + +entry( + index = 43456, + label = "F + CH3-CH2F <=> FH + CH2F-CH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CH2F + F <=> CH2F-CH2 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CH2F + F <=> CH2F-CH2 + HF +""", +) + +entry( + index = 43457, + label = "F + CH3-CHF2 <=> FH + CHF2-CH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CHF2-CH2 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF2 + F <=> CHF2-CH2 + HF +""", +) + +entry( + index = 43458, + label = "F + CH3-CF3 <=> FH + CF3-CH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CF3 + F <=> CF3-CH2 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CF3 + F <=> CF3-CH2 + HF +""", +) + +entry( + index = 43459, + label = "F + C2H5F <=> FH + CH3-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CH2F + F <=> CH3-CHF + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CH2F + F <=> CH3-CHF + HF +""", +) + +entry( + index = 43460, + label = "F + CH2F-CH2F <=> FH + CH2F-CHF", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CH2F + F <=> CH2F-CHF + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CH2F + F <=> CH2F-CHF + HF +""", +) + +entry( + index = 43461, + label = "F + CH2F-CHF2 <=> FH + CHF2-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + F <=> CHF2-CHF + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF2 + F <=> CHF2-CHF + HF +""", +) + +entry( + index = 43462, + label = "F + CH2F-CF3 <=> FH + CF3-CHF", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CF3 + F <=> CF3-CHF + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CF3 + F <=> CF3-CHF + HF +""", +) + +entry( + index = 43463, + label = "F + CH3-CHF2_2 <=> FH + CH3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CH3-CF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF2 + F <=> CH3-CF2 + HF +""", +) + +entry( + index = 43464, + label = "F + C2H3F3 <=> FH + CH2F-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF2 + F <=> CH2F-CF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF2 + F <=> CH2F-CF2 + HF +""", +) + +entry( + index = 43465, + label = "F + CHF2-CHF2 <=> FH + CHF2-CF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CHF2 + F <=> CHF2-CF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CHF2 + F <=> CHF2-CF2 + HF +""", +) + +entry( + index = 43466, + label = "F + CHF2-CF3 <=> FH + CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CF3 + F <=> CF3-CF2 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CF3 + F <=> CF3-CF2 + HF +""", +) + +entry( + index = 43467, + label = "F + C2H4 <=> FH + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H4 + F <=> C2H3 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H4 + F <=> C2H3 + HF +""", +) + +entry( + index = 43468, + label = "H + CF3CHO <=> H2 + C2F3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CHO + H <=> CF3CO + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CHO + H <=> CF3CO + H2 +""", +) + +entry( + index = 43469, + label = "OH + CF3CHO <=> H2O + C2F3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CHO + OH <=> CF3CO + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CHO + OH <=> CF3CO + H2O +""", +) + +entry( + index = 43470, + label = "O_rad + CF3CHO <=> HO + C2F3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CHO + O <=> CF3CO + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CHO + O <=> CF3CO + OH +""", +) + +entry( + index = 43471, + label = "CH3_r3 + CF3CHO <=> CH4b + C2F3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CHO + CH3 <=> CF3CO + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CHO + CH3 <=> CF3CO + CH4 +""", +) + +entry( + index = 43472, + label = "CF3 + CF3CHO <=> CHF3 + C2F3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CHO + CF3 <=> CHF3 + CF3CO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CHO + CF3 <=> CHF3 + CF3CO +""", +) + +entry( + index = 43473, + label = "F + CF3CHO <=> FH + C2F3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CHO + F <=> CF3CO + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CHO + F <=> CF3CO + HF +""", +) + +entry( + index = 43474, + label = "CH3_r3 + BrH <=> CH4b + Br-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.39e+12,'cm^3/(mol*s)'), n=0, Ea=(-143,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HBR + CH3 <=> BR + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HBR + CH3 <=> BR + CH4 +""", +) + +entry( + index = 43475, + label = "C2H5 + BrH <=> C2H6 + Br-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.49, Ea=(-2810,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HBR + C2H5 <=> BR + C2H6""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HBR + C2H5 <=> BR + C2H6 +""", +) + +entry( + index = 43476, + label = "CH3O + BrH <=> CH4O + Br-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-785,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HBR + CH2OH <=> BR + CH3OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HBR + CH2OH <=> BR + CH3OH +""", +) + +entry( + index = 43477, + label = "CF3 + BrH <=> CHF3 + Br-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(2560,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3 + HBR <=> CHF3 + BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3 + HBR <=> CHF3 + BR +""", +) + +entry( + index = 43478, + label = "Br-2 + HO2_r12 <=> BrH + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.69e+09,'cm^3/(mol*s)'), n=1, Ea=(468,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is BR + HO2 <=> HBR + O2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: BR + HO2 <=> HBR + O2 +""", +) + +entry( + index = 43479, + label = "OH + BrH <=> H2O + Br-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(-310,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HBR + OH <=> BR + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HBR + OH <=> BR + H2O +""", +) + +entry( + index = 43480, + label = "O_rad + BrH <=> HO + Br-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(3060,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HBR + O <=> BR + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HBR + O <=> BR + OH +""", +) + +entry( + index = 43481, + label = "HO2_r3 + BrH <=> H2O2 + Br-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(420,'cm^3/(mol*s)'), n=2.93, Ea=(7677,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HBR + HO2 <=> BR + H2O2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HBR + HO2 <=> BR + H2O2 +""", +) + +entry( + index = 43482, + label = "Br-2 + CH2O <=> BrH + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is BR + CH2O <=> HBR + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: BR + CH2O <=> HBR + HCO +""", +) + +entry( + index = 43483, + label = "Br-2 + CH3 <=> BrH + CH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(22968,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3 + BR <=> CH2 + HBR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3 + BR <=> CH2 + HBR +""", +) + +entry( + index = 43484, + label = "BrO + HO2_r12 <=> BrHO-2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+12,'cm^3/(mol*s)'), n=0, Ea=(-990,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is BRO + HO2 <=> BROH + O2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: BRO + HO2 <=> BROH + O2 +""", +) + +entry( + index = 43485, + label = "BrO + CH4b <=> BrHO-2 + CH3_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(7830,'cm^3/(mol*s)'), n=2.71, Ea=(11000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH4 + BRO <=> CH3 + BROH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH4 + BRO <=> CH3 + BROH +""", +) + +entry( + index = 43486, + label = "BrO + CH2O <=> BrHO-2 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(11100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2O + BRO <=> HCO + BROH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2O + BRO <=> HCO + BROH +""", +) + +entry( + index = 43487, + label = "H + BrHO-2 <=> H2 + BrO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.91, Ea=(8020,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is H + BROH <=> BRO + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: H + BROH <=> BRO + H2 +""", +) + +entry( + index = 43488, + label = "BrO + BrH <=> BrHO-2 + Br-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HBR + BRO <=> BR + BROH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HBR + BRO <=> BR + BROH +""", +) + +entry( + index = 43489, + label = "O_rad + BrHO-2 <=> HO + BrO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is O + BROH <=> OH + BRO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: O + BROH <=> OH + BRO +""", +) + +entry( + index = 43490, + label = "OH + BrHO-2 <=> H2O + BrO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(190,'cm^3/(mol*s)'), n=3.12, Ea=(-1250,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is OH + BROH <=> H2O + BRO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: OH + BROH <=> H2O + BRO +""", +) + +entry( + index = 43491, + label = "HO2_r3 + BrHO-2 <=> H2O2 + BrO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.55, Ea=(13100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HO2 + BROH <=> BRO + H2O2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HO2 + BROH <=> BRO + H2O2 +""", +) + +entry( + index = 43492, + label = "OH + CH3Br <=> H2O + CH2Br-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.6e+07,'cm^3/(mol*s)'), n=1.3, Ea=(500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is OH + CH3BR <=> H2O + CH2BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: OH + CH3BR <=> H2O + CH2BR +""", +) + +entry( + index = 43493, + label = "O_rad + CH3Br <=> HO + CH2Br-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.33, Ea=(4210,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is O + CH3BR <=> CH2BR + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: O + CH3BR <=> CH2BR + OH +""", +) + +entry( + index = 43494, + label = "CH3_r3 + CH3Br <=> CH4b + CH2Br-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3 + CH3BR <=> CH4 + CH2BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3 + CH3BR <=> CH4 + CH2BR +""", +) + +entry( + index = 43495, + label = "HO2_r3 + CH3Br <=> H2O2 + CH2Br-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(16700,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3BR + HO2 <=> CH2BR + H2O2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3BR + HO2 <=> CH2BR + H2O2 +""", +) + +entry( + index = 43496, + label = "BrO + CH3Br <=> BrHO-2 + CH2Br-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10700,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3BR + BRO <=> CH2BR + BROH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3BR + BRO <=> CH2BR + BROH +""", +) + +entry( + index = 43497, + label = "CH2Br-2 + CH2O <=> CH3Br + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.6e+11,'cm^3/(mol*s)'), n=0, Ea=(6200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2BR + CH2O <=> CH3BR + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2BR + CH2O <=> CH3BR + HCO +""", +) + +entry( + index = 43498, + label = "CH2Br-2 + C2H6 <=> CH3Br + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2BR + C2H6 <=> CH3BR + C2H5""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2BR + C2H6 <=> CH3BR + C2H5 +""", +) + +entry( + index = 43499, + label = "CH2Br-2 + C2H4 <=> CH3Br + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2BR + C2H4 <=> C2H3 + CH3BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2BR + C2H4 <=> C2H3 + CH3BR +""", +) + +entry( + index = 43500, + label = "CH2Br-2 + H2 <=> CH3Br + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(13100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2BR + H2 <=> CH3BR + H""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2BR + H2 <=> CH3BR + H +""", +) + +entry( + index = 43501, + label = "CH2Br-2 + BrH <=> CH3Br + Br-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(1750,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2BR + HBR <=> CH3BR + BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2BR + HBR <=> CH3BR + BR +""", +) + +entry( + index = 43502, + label = "F + BrH <=> FH + Br-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.71e+13,'cm^3/(mol*s)'), n=0, Ea=(165,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is F + HBR <=> HF + BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: F + HBR <=> HF + BR +""", +) + +entry( + index = 43503, + label = "Br-2 + C2H4O <=> BrH + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.83e+12,'cm^3/(mol*s)'), n=0, Ea=(715,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is BR + CH3CHO <=> HBR + CH3CO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: BR + CH3CHO <=> HBR + CH3CO +""", +) + +entry( + index = 43504, + label = "Br-2 + CHF2-CF3 <=> BrH + CF3-CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(19300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is BR + CHF2-CF3 <=> HBR + CF3-CF2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: BR + CHF2-CF3 <=> HBR + CF3-CF2 +""", +) + +entry( + index = 43505, + label = "Br-2 + CH2F2 <=> BrH + CHF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.38e+13,'cm^3/(mol*s)'), n=0, Ea=(16580,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is BR + CH2F2 <=> HBR + CHF2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: BR + CH2F2 <=> HBR + CHF2 +""", +) + +entry( + index = 43506, + label = "Br-2 + CH3F <=> BrH + CH2F", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.45e+13,'cm^3/(mol*s)'), n=0, Ea=(16100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is BR + CH3F <=> HBR + CH2F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: BR + CH3F <=> HBR + CH2F +""", +) + +entry( + index = 43507, + label = "CH2Br-2 + HO2_r12 <=> CH3Br + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2BR + HO2 <=> CH3BR + O2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2BR + HO2 <=> CH3BR + O2 +""", +) + +entry( + index = 43508, + label = "CH2Br-2 + CHF3 <=> CH3Br + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2BR + CHF3 <=> CH3BR + CF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2BR + CHF3 <=> CH3BR + CF3 +""", +) + +entry( + index = 43509, + label = "Br-2 + C2H4 <=> BrH + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is BR + C2H4 <=> C2H3 + HBR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: BR + C2H4 <=> C2H3 + HBR +""", +) + +entry( + index = 43510, + label = "CH3O-2 + BrH <=> CH4O-2 + Br-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(485000,'cm^3/(mol*s)'), n=1.9, Ea=(2590,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3O + HBR <=> CH3OH + BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3O + HBR <=> CH3OH + BR +""", +) + +entry( + index = 43511, + label = "F + CH3Br <=> FH + CH2Br-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(830,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is F + CH3BR <=> HF + CH2BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: F + CH3BR <=> HF + CH2BR +""", +) + +entry( + index = 43512, + label = "F + C3H8b <=> FH + C3H7-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C3H8 + F <=> NC3H7 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C3H8 + F <=> NC3H7 + HF +""", +) + +entry( + index = 43513, + label = "F + C3H8 <=> FH + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C3H8 + F <=> IC3H7 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C3H8 + F <=> IC3H7 + HF +""", +) + +entry( + index = 43514, + label = "CF3 + C3H8b <=> CHF3 + C3H7-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C3H8 + CF3 <=> NC3H7 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C3H8 + CF3 <=> NC3H7 + CHF3 +""", +) + +entry( + index = 43515, + label = "CF3 + C3H8 <=> CHF3 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C3H8 + CF3 <=> IC3H7 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C3H8 + CF3 <=> IC3H7 + CHF3 +""", +) + +entry( + index = 43516, + label = "CF3-CF2 + C3H8b <=> CHF2-CF3 + C3H7-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C3H8 + CF3-CF2 <=> NC3H7 + CHF2-CF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C3H8 + CF3-CF2 <=> NC3H7 + CHF2-CF3 +""", +) + +entry( + index = 43517, + label = "CF3-CF2 + C3H8 <=> CHF2-CF3 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C3H8 + CF3-CF2 <=> IC3H7 + CHF2-CF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C3H8 + CF3-CF2 <=> IC3H7 + CHF2-CF3 +""", +) + +entry( + index = 43518, + label = "Br-2 + C3H8b <=> BrH + C3H7-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C3H8 + BR <=> NC3H7 + HBR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C3H8 + BR <=> NC3H7 + HBR +""", +) + +entry( + index = 43519, + label = "Br-2 + C3H8 <=> BrH + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(8600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C3H8 + BR <=> IC3H7 + HBR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C3H8 + BR <=> IC3H7 + HBR +""", +) + +entry( + index = 43520, + label = "F + C2H6O-2 <=> FH + C2H5O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H5OH + F <=> PC2H4OH + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H5OH + F <=> PC2H4OH + HF +""", +) + +entry( + index = 43521, + label = "F + C2H6O <=> FH + C2H5O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H5OH + F <=> SC2H4OH + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H5OH + F <=> SC2H4OH + HF +""", +) + +entry( + index = 43522, + label = "F + CH3CH2OH_rO <=> FH + C2H5O-7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H5OH + F <=> C2H5O + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H5OH + F <=> C2H5O + HF +""", +) + +entry( + index = 43523, + label = "CF3 + C2H6O <=> CHF3 + C2H5O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H5OH + CF3 <=> SC2H4OH + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H5OH + CF3 <=> SC2H4OH + CHF3 +""", +) + +entry( + index = 43524, + label = "Br-2 + C2H6O <=> BrH + C2H5O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H5OH + BR <=> SC2H4OH + HBR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H5OH + BR <=> SC2H4OH + HBR +""", +) + +entry( + index = 43525, + label = "Cl + HO2_r12 <=> HCl + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)'), n=0, Ea=(-338,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CL + HO2 <=> HCL + O2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CL + HO2 <=> HCL + O2 +""", +) + +entry( + index = 43526, + label = "Cl + CH4b <=> HCl + CH3_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3.09e+13,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CL + CH4 <=> CH3 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CL + CH4 <=> CH3 + HCL +""", +) + +entry( + index = 43527, + label = "Cl + CH2O <=> HCl + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CL + CH2O <=> HCO + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CL + CH2O <=> HCO + HCL +""", +) + +entry( + index = 43528, + label = "Cl + C2H6 <=> HCl + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(4.37e+13,'cm^3/(mol*s)'), n=0, Ea=(100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CL + C2H6 <=> C2H5 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CL + C2H6 <=> C2H5 + HCL +""", +) + +entry( + index = 43529, + label = "Cl + C2H4 <=> HCl + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3.01e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CL + C2H4 <=> C2H3 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CL + C2H4 <=> C2H3 + HCL +""", +) + +entry( + index = 43530, + label = "Cl + C2H2 <=> HCl + C2H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(30200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CL + C2H2 <=> C2H + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CL + C2H2 <=> C2H + HCL +""", +) + +entry( + index = 43531, + label = "ClO + H2 <=> ClHO + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.03e+11,'cm^3/(mol*s)'), n=0, Ea=(14100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CLO + H2 <=> HOCL + H""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CLO + H2 <=> HOCL + H +""", +) + +entry( + index = 43532, + label = "ClO + CH4b <=> ClHO + CH3_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(6.03e+11,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CLO + CH4 <=> CH3 + HOCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CLO + CH4 <=> CH3 + HOCL +""", +) + +entry( + index = 43533, + label = "ClO + CH2O <=> ClHO + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CLO + CH2O <=> HCO + HOCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CLO + CH2O <=> HCO + HOCL +""", +) + +entry( + index = 43534, + label = "O_rad + ClHO <=> HO + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.03e+12,'cm^3/(mol*s)'), n=0, Ea=(4370,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HOCL + O <=> OH + CLO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HOCL + O <=> OH + CLO +""", +) + +entry( + index = 43535, + label = "OH + ClHO <=> H2O + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(990,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HOCL + OH <=> H2O + CLO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HOCL + OH <=> H2O + CLO +""", +) + +entry( + index = 43536, + label = "Cl + ClHO <=> HCl + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.28e+12,'cm^3/(mol*s)'), n=0, Ea=(100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HOCL + CL <=> HCL + CLO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HOCL + CL <=> HCL + CLO +""", +) + +entry( + index = 43537, + label = "H + HCl <=> H2 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.69e+13,'cm^3/(mol*s)'), n=0, Ea=(4135,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HCL + H <=> H2 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HCL + H <=> H2 + CL +""", +) + +entry( + index = 43538, + label = "O_rad + HCl <=> HO + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.24e+12,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HCL + O <=> OH + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HCL + O <=> OH + CL +""", +) + +entry( + index = 43539, + label = "OH + HCl <=> H2O + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HCL + OH <=> CL + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HCL + OH <=> CL + H2O +""", +) + +entry( + index = 43540, + label = "Cl + CH3Cl <=> HCl + CH2Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CL + CL <=> CH2CL + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CL + CL <=> CH2CL + HCL +""", +) + +entry( + index = 43541, + label = "O_rad + CH3Cl <=> HO + CH2Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(7300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CL + O <=> CH2CL + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CL + O <=> CH2CL + OH +""", +) + +entry( + index = 43542, + label = "OH + CH3Cl <=> H2O + CH2Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.05e+08,'cm^3/(mol*s)'), n=1.38, Ea=(2387,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CL + OH <=> CH2CL + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CL + OH <=> CH2CL + H2O +""", +) + +entry( + index = 43543, + label = "HO2_r3 + CH3Cl <=> H2O2 + CH2Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(21660,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CL + HO2 <=> CH2CL + H2O2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CL + HO2 <=> CH2CL + H2O2 +""", +) + +entry( + index = 43544, + label = "O2 + CH3Cl <=> HO2_r12 + CH2Cl", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2.02e+13,'cm^3/(mol*s)'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CL + O2 <=> CH2CL + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CL + O2 <=> CH2CL + HO2 +""", +) + +entry( + index = 43545, + label = "CH3_r3 + CH3Cl <=> CH4b + CH2Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(9400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CL + CH3 <=> CH4 + CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CL + CH3 <=> CH4 + CH2CL +""", +) + +entry( + index = 43546, + label = "Cl + CH2Cl2 <=> HCl + CHCl2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.79e+13,'cm^3/(mol*s)'), n=0, Ea=(2940,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CL2 + CL <=> CHCL2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CL2 + CL <=> CHCL2 + HCL +""", +) + +entry( + index = 43547, + label = "OH + CH2Cl2 <=> H2O + CHCl2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.15e+07,'cm^3/(mol*s)'), n=1.58, Ea=(1236,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CL2 + OH <=> CHCL2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CL2 + OH <=> CHCL2 + H2O +""", +) + +entry( + index = 43548, + label = "O2 + CH2Cl2 <=> HO2_r12 + CHCl2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.35e+13,'cm^3/(mol*s)'), n=0, Ea=(51800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CL2 + O2 <=> CHCL2 + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CL2 + O2 <=> CHCL2 + HO2 +""", +) + +entry( + index = 43549, + label = "Cl + CHCl3 <=> HCl + CCl3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL3 + CL <=> HCL + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL3 + CL <=> HCL + CCL3 +""", +) + +entry( + index = 43550, + label = "O_rad + CHCl3 <=> HO + CCl3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0.22, Ea=(9450,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL3 + O <=> OH + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL3 + O <=> OH + CCL3 +""", +) + +entry( + index = 43551, + label = "OH + CHCl3 <=> H2O + CCl3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(11600,'cm^3/(mol*s)'), n=2.78, Ea=(188,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL3 + OH <=> H2O + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL3 + OH <=> H2O + CCL3 +""", +) + +entry( + index = 43552, + label = "O2 + CHCl3 <=> HO2_r12 + CCl3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(47200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL3 + O2 <=> HO2 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL3 + O2 <=> HO2 + CCL3 +""", +) + +entry( + index = 43553, + label = "HO2_r3 + CHCl3 <=> H2O2 + CCl3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+10,'cm^3/(mol*s)'), n=0, Ea=(14200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL3 + HO2 <=> H2O2 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL3 + HO2 <=> H2O2 + CCL3 +""", +) + +entry( + index = 43554, + label = "CH2Cl + H2 <=> CH3Cl + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.9e+12,'cm^3/(mol*s)'), n=0, Ea=(14059,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CL + H2 <=> CH3CL + H""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CL + H2 <=> CH3CL + H +""", +) + +entry( + index = 43555, + label = "CHCl2 + H2 <=> CH2Cl2 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.63e+12,'cm^3/(mol*s)'), n=0, Ea=(15295,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL2 + H2 <=> CH2CL2 + H""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL2 + H2 <=> CH2CL2 + H +""", +) + +entry( + index = 43556, + label = "CCl3 + H2 <=> CHCl3 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.01e+12,'cm^3/(mol*s)'), n=0, Ea=(14300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CCL3 + H2 <=> CHCL3 + H""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CCL3 + H2 <=> CHCL3 + H +""", +) + +entry( + index = 43557, + label = "CCl3 + CH4b <=> CHCl3 + CH3_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CCL3 + CH4 <=> CHCL3 + CH3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CCL3 + CH4 <=> CHCL3 + CH3 +""", +) + +entry( + index = 43558, + label = "Cl + CHClO <=> HCl + CClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.25e+13,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCLO + CL <=> CCLO + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCLO + CL <=> CCLO + HCL +""", +) + +entry( + index = 43559, + label = "O_rad + CHClO <=> HO + CClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.8e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCLO + O <=> CCLO + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCLO + O <=> CCLO + OH +""", +) + +entry( + index = 43560, + label = "OH + CHClO <=> H2O + CClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCLO + OH <=> CCLO + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCLO + OH <=> CCLO + H2O +""", +) + +entry( + index = 43561, + label = "Cl + C2H5Cl <=> HCl + C2H4Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.55e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H5CL + CL <=> HCL + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H5CL + CL <=> HCL + CH3CHCL +""", +) + +entry( + index = 43562, + label = "Cl + C2H5Cl-2 <=> HCl + C2H4Cl-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.12e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H5CL + CL <=> HCL + CH2CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H5CL + CL <=> HCL + CH2CH2CL +""", +) + +entry( + index = 43563, + label = "OH + C2H5Cl <=> H2O + C2H4Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.1e+06,'cm^3/(mol*s)'), n=2, Ea=(994,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H5CL + OH <=> H2O + CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H5CL + OH <=> H2O + CH3CHCL +""", +) + +entry( + index = 43564, + label = "OH + C2H5Cl-2 <=> H2O + C2H4Cl-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(2240,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H5CL + OH <=> H2O + CH2CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H5CL + OH <=> H2O + CH2CH2CL +""", +) + +entry( + index = 43565, + label = "Cl + C2H4Cl2-2 <=> HCl + C2H3Cl2-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CHCL2 + CL <=> CH2CHCL2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CHCL2 + CL <=> CH2CHCL2 + HCL +""", +) + +entry( + index = 43566, + label = "OH + C2H4Cl2-2 <=> H2O + C2H3Cl2-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(2240,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CHCL2 + OH <=> CH2CHCL2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CHCL2 + OH <=> CH2CHCL2 + H2O +""", +) + +entry( + index = 43567, + label = "OH + C2H4Cl2-3 <=> H2O + C2H3Cl2-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(11600,'cm^3/(mol*s)'), n=2.78, Ea=(188,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CHCL2 + OH <=> CH3CCL2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CHCL2 + OH <=> CH3CCL2 + H2O +""", +) + +entry( + index = 43568, + label = "Cl + C2H3Cl3 <=> HCl + C2H2Cl3", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CCL3 + CL <=> CH2CCL3 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CCL3 + CL <=> CH2CCL3 + HCL +""", +) + +entry( + index = 43569, + label = "OH + C2H3Cl3 <=> H2O + C2H2Cl3", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(2240,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CCL3 + OH <=> CH2CCL3 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CCL3 + OH <=> CH2CCL3 + H2O +""", +) + +entry( + index = 43570, + label = "Cl + C2H4Cl2 <=> HCl + C2H3Cl2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CLCH2CL + CL <=> CH2CLCHCL + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CLCH2CL + CL <=> CH2CLCHCL + HCL +""", +) + +entry( + index = 43571, + label = "OH + C2H4Cl2 <=> H2O + C2H3Cl2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(9.15e+07,'cm^3/(mol*s)'), n=1.58, Ea=(1236,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CLCH2CL + OH <=> H2O + CH2CLCHCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CLCH2CL + OH <=> H2O + CH2CLCHCL +""", +) + +entry( + index = 43572, + label = "Cl + C2H3Cl3-2 <=> HCl + C2H2Cl3-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CLCHCL2 + CL <=> CHCLCHCL2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CLCHCL2 + CL <=> CHCLCHCL2 + HCL +""", +) + +entry( + index = 43573, + label = "Cl + C2H3Cl3-3 <=> HCl + C2H2Cl3-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CLCHCL2 + CL <=> CH2CLCCL2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CLCHCL2 + CL <=> CH2CLCCL2 + HCL +""", +) + +entry( + index = 43574, + label = "OH + C2H3Cl3-2 <=> H2O + C2H2Cl3-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.15e+07,'cm^3/(mol*s)'), n=1.58, Ea=(1236,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CLCHCL2 + OH <=> H2O + CHCLCHCL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CLCHCL2 + OH <=> H2O + CHCLCHCL2 +""", +) + +entry( + index = 43575, + label = "OH + C2H3Cl3-3 <=> H2O + C2H2Cl3-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(11600,'cm^3/(mol*s)'), n=2.78, Ea=(188,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CLCHCL2 + OH <=> H2O + CH2CLCCL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CLCHCL2 + OH <=> H2O + CH2CLCCL2 +""", +) + +entry( + index = 43576, + label = "Cl + C2H2Cl4 <=> HCl + C2HCl4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CLCCL3 + CL <=> CHCLCCL3 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CLCCL3 + CL <=> CHCLCCL3 + HCL +""", +) + +entry( + index = 43577, + label = "OH + C2H2Cl4 <=> H2O + C2HCl4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.15e+07,'cm^3/(mol*s)'), n=1.58, Ea=(1236,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CLCCL3 + OH <=> H2O + CHCLCCL3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CLCCL3 + OH <=> H2O + CHCLCCL3 +""", +) + +entry( + index = 43578, + label = "Cl + C2H2Cl4-2 <=> HCl + C2HCl4-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL2CHCL2 + CL <=> CHCL2CCL2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL2CHCL2 + CL <=> CHCL2CCL2 + HCL +""", +) + +entry( + index = 43579, + label = "OH + C2H2Cl4-2 <=> H2O + C2HCl4-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(11600,'cm^3/(mol*s)'), n=2.78, Ea=(188,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL2CHCL2 + OH <=> CHCL2CCL2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL2CHCL2 + OH <=> CHCL2CCL2 + H2O +""", +) + +entry( + index = 43580, + label = "Cl + C2HCl5 <=> HCl + C2Cl5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.3e+12,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HCL5 + CL <=> C2CL5 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HCL5 + CL <=> C2CL5 + HCL +""", +) + +entry( + index = 43581, + label = "O_rad + C2H3Cl <=> HO + C2H2Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.34e+08,'cm^3/(mol*s)'), n=1.55, Ea=(9400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H3CL + O <=> CHCHCL + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H3CL + O <=> CHCHCL + OH +""", +) + +entry( + index = 43582, + label = "Cl + C2H3Cl-2 <=> HCl + C2H2Cl-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H3CL + CL <=> CH2CCL + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H3CL + CL <=> CH2CCL + HCL +""", +) + +entry( + index = 43583, + label = "Cl + C2H3Cl <=> HCl + C2H2Cl", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H3CL + CL <=> CHCHCL + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H3CL + CL <=> CHCHCL + HCL +""", +) + +entry( + index = 43584, + label = "Cl + C2H2Cl2 <=> HCl + C2HCl2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.33e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CCL2 + CL <=> CHCCL2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CCL2 + CL <=> CHCCL2 + HCL +""", +) + +entry( + index = 43585, + label = "H + C2H2Cl2 <=> H2 + C2HCl2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.58e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CCL2 + H <=> CHCCL2 + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CCL2 + H <=> CHCCL2 + H2 +""", +) + +entry( + index = 43586, + label = "O_rad + C2H2Cl2 <=> HO + C2HCl2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.55, Ea=(7400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CCL2 + O <=> CHCCL2 + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CCL2 + O <=> CHCCL2 + OH +""", +) + +entry( + index = 43587, + label = "Cl + C2H2Cl2-2 <=> HCl + C2HCl2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCLCHCL + CL <=> CHCLCCL + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCLCHCL + CL <=> CHCLCCL + HCL +""", +) + +entry( + index = 43588, + label = "Cl + C2HCl3 <=> HCl + C2Cl3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HCL3 + CL <=> C2CL3 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HCL3 + CL <=> C2CL3 + HCL +""", +) + +entry( + index = 43589, + label = "O_rad + C2HCl3 <=> HO + C2Cl3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+09,'cm^3/(mol*s)'), n=1.55, Ea=(10300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HCL3 + O <=> C2CL3 + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HCL3 + O <=> C2CL3 + OH +""", +) + +entry( + index = 43590, + label = "H + C2HCl2F3 <=> H2 + C2Cl2F3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CCL2H + H <=> CF3CCL2 + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CCL2H + H <=> CF3CCL2 + H2 +""", +) + +entry( + index = 43591, + label = "OH + C2HCl2F3 <=> H2O + C2Cl2F3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.7, Ea=(740,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CCL2H + OH <=> CF3CCL2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CCL2H + OH <=> CF3CCL2 + H2O +""", +) + +entry( + index = 43592, + label = "O_rad + C2HCl2F3 <=> HO + C2Cl2F3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CCL2H + O <=> CF3CCL2 + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CCL2H + O <=> CF3CCL2 + OH +""", +) + +entry( + index = 43593, + label = "F + C2HCl2F3 <=> FH + C2Cl2F3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.93e+08,'cm^3/(mol*s)'), n=1.35, Ea=(240,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CCL2H + F <=> CF3CCL2 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CCL2H + F <=> CF3CCL2 + HF +""", +) + +entry( + index = 43594, + label = "Cl + C2HCl2F3 <=> HCl + C2Cl2F3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(3480,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CCL2H + CL <=> CF3CCL2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CCL2H + CL <=> CF3CCL2 + HCL +""", +) + +entry( + index = 43595, + label = "CF3 + C2HCl2F3 <=> CHF3 + C2Cl2F3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.26e+11,'cm^3/(mol*s)'), n=0, Ea=(8150,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CCL2H + CF3 <=> CF3CCL2 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CCL2H + CF3 <=> CF3CCL2 + CHF3 +""", +) + +entry( + index = 43596, + label = "C2Cl2F3 + CH4b <=> C2HCl2F3 + CH3_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CCL2 + CH4 <=> CF3CCL2H + CH3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CCL2 + CH4 <=> CF3CCL2H + CH3 +""", +) + +entry( + index = 43597, + label = "C2Cl2F3 + CH2O <=> C2HCl2F3 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CCL2 + CH2O <=> CF3CCL2H + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CCL2 + CH2O <=> CF3CCL2H + HCO +""", +) + +entry( + index = 43598, + label = "C2Cl2F3 + C2H6 <=> C2HCl2F3 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CCL2 + C2H6 <=> CF3CCL2H + C2H5""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CCL2 + C2H6 <=> CF3CCL2H + C2H5 +""", +) + +entry( + index = 43599, + label = "O_rad + CHCl2F <=> HO + CCl2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7350,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHFCL2 + O <=> CFCL2 + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHFCL2 + O <=> CFCL2 + OH +""", +) + +entry( + index = 43600, + label = "Cl + CHCl2F <=> HCl + CCl2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+12,'cm^3/(mol*s)'), n=0, Ea=(3340,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHFCL2 + CL <=> CFCL2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHFCL2 + CL <=> CFCL2 + HCL +""", +) + +entry( + index = 43601, + label = "F + CHCl2F <=> FH + CCl2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.57e+13,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHFCL2 + F <=> CFCL2 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHFCL2 + F <=> CFCL2 + HF +""", +) + +entry( + index = 43602, + label = "H + CHCl2F <=> H2 + CCl2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.66e+06,'cm^3/(mol*s)'), n=2.03, Ea=(6650,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHFCL2 + H <=> CFCL2 + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHFCL2 + H <=> CFCL2 + H2 +""", +) + +entry( + index = 43603, + label = "OH + CHCl2F <=> H2O + CCl2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.08e+06,'cm^3/(mol*s)'), n=1.7, Ea=(1210,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHFCL2 + OH <=> CFCL2 + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHFCL2 + OH <=> CFCL2 + H2O +""", +) + +entry( + index = 43604, + label = "O_rad + CHClF2 <=> HO + CClF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(8350,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2CL + O <=> CF2CL + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2CL + O <=> CF2CL + OH +""", +) + +entry( + index = 43605, + label = "F + CHClF2 <=> FH + CClF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=0, Ea=(2070,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2CL + F <=> CF2CL + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2CL + F <=> CF2CL + HF +""", +) + +entry( + index = 43606, + label = "H + CHClF2 <=> H2 + CClF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62e+06,'cm^3/(mol*s)'), n=2.05, Ea=(8980,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2CL + H <=> CF2CL + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2CL + H <=> CF2CL + H2 +""", +) + +entry( + index = 43607, + label = "OH + CHClF2 <=> H2O + CClF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.89e+06,'cm^3/(mol*s)'), n=1.8, Ea=(2340,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2CL + OH <=> CF2CL + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2CL + OH <=> CF2CL + H2O +""", +) + +entry( + index = 43608, + label = "CF3 + CHClF2 <=> CHF3 + CClF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10770,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2CL + CF3 <=> CF2CL + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2CL + CF3 <=> CF2CL + CHF3 +""", +) + +entry( + index = 43609, + label = "CH3_r3 + CHClF2 <=> CH4b + CClF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2CL + CH3 <=> CF2CL + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2CL + CH3 <=> CF2CL + CH4 +""", +) + +entry( + index = 43610, + label = "F + CH3Cl <=> FH + CH2Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4.97e+13,'cm^3/(mol*s)'), n=0, Ea=(840,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CL + F <=> CH2CL + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CL + F <=> CH2CL + HF +""", +) + +entry( + index = 43611, + label = "F + CH2Cl2 <=> FH + CHCl2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.4e+12,'cm^3/(mol*s)'), n=0, Ea=(160,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CL2 + F <=> CHCL2 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CL2 + F <=> CHCL2 + HF +""", +) + +entry( + index = 43612, + label = "F + CHCl3 <=> FH + CCl3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(1090,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL3 + F <=> CCL3 + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL3 + F <=> CCL3 + HF +""", +) + +entry( + index = 43613, + label = "CF3 + CH3Cl <=> CHF3 + CH2Cl", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(9970,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CL + CF3 <=> CH2CL + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CL + CF3 <=> CH2CL + CHF3 +""", +) + +entry( + index = 43614, + label = "CF3 + CH2Cl2 <=> CHF3 + CHCl2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.51e+10,'cm^3/(mol*s)'), n=0, Ea=(6550,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CL2 + CF3 <=> CHCL2 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CL2 + CF3 <=> CHCL2 + CHF3 +""", +) + +entry( + index = 43615, + label = "CF3 + CHCl3 <=> CHF3 + CCl3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.41e+10,'cm^3/(mol*s)'), n=0, Ea=(6650,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL3 + CF3 <=> CCL3 + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL3 + CF3 <=> CCL3 + CHF3 +""", +) + +entry( + index = 43616, + label = "Cl + CH3F <=> HCl + CH2F", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(2310,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3F + CL <=> CH2F + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3F + CL <=> CH2F + HCL +""", +) + +entry( + index = 43617, + label = "Cl + CH2F2 <=> HCl + CHF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.03e+12,'cm^3/(mol*s)'), n=0, Ea=(3140,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F2 + CL <=> CHF2 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F2 + CL <=> CHF2 + HCL +""", +) + +entry( + index = 43618, + label = "Cl + CHF3 <=> HCl + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF3 + CL <=> CF3 + HCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF3 + CL <=> CF3 + HCL +""", +) + +entry( + index = 43619, + label = "CCl3 + CH3F <=> CHCl3 + CH2F", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3F + CCL3 <=> CH2F + CHCL3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3F + CCL3 <=> CH2F + CHCL3 +""", +) + +entry( + index = 43620, + label = "CCl3 + CH2F2 <=> CHCl3 + CHF2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(14500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F2 + CCL3 <=> CHF2 + CHCL3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F2 + CCL3 <=> CHF2 + CHCL3 +""", +) + +entry( + index = 43621, + label = "F + HCl <=> FH + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.51e+13,'cm^3/(mol*s)'), n=0, Ea=(350,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HCL + F <=> HF + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HCL + F <=> HF + CL +""", +) + +entry( + index = 43622, + label = "CH3_r3 + CHBrF2 <=> CH4b + CBrF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(6060,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2BR + CH3 <=> CF2BR + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2BR + CH3 <=> CF2BR + CH4 +""", +) + +entry( + index = 43623, + label = "H + CHBrF2 <=> H2 + CBrF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62e+06,'cm^3/(mol*s)'), n=2.05, Ea=(5440,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2BR + H <=> CF2BR + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2BR + H <=> CF2BR + H2 +""", +) + +entry( + index = 43624, + label = "OH + CHBrF2 <=> H2O + CBrF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.89e+06,'cm^3/(mol*s)'), n=1.8, Ea=(1420,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2BR + OH <=> CF2BR + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2BR + OH <=> CF2BR + H2O +""", +) + +entry( + index = 43625, + label = "OH + C3H7Cl <=> H2O + C3H6Cl", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.53e+07,'cm^3/(mol*s)'), n=2, Ea=(994,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is IC3H7CL + OH <=> H2O + C3H6CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: IC3H7CL + OH <=> H2O + C3H6CL +""", +) + +entry( + index = 43626, + label = "C2ClF4 + H2O2 <=> C2HClF4 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2F4CL + H2O2 <=> C2HF4CL + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2F4CL + H2O2 <=> C2HF4CL + HO2 +""", +) + +entry( + index = 43627, + label = "C2ClF4 + C3H8b <=> C2HClF4 + C3H7-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C3H8 + C2F4CL <=> NC3H7 + C2HF4CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C3H8 + C2F4CL <=> NC3H7 + C2HF4CL +""", +) + +entry( + index = 43628, + label = "C2ClF4 + C3H8 <=> C2HClF4 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C3H8 + C2F4CL <=> IC3H7 + C2HF4CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C3H8 + C2F4CL <=> IC3H7 + C2HF4CL +""", +) + +entry( + index = 43629, + label = "C2ClF4 + HO2_r12 <=> C2HClF4 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2F4CL + HO2 <=> C2HF4CL + O2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2F4CL + HO2 <=> C2HF4CL + O2 +""", +) + +entry( + index = 43630, + label = "C2ClF4 + CH2O <=> C2HClF4 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2F4CL + CH2O <=> C2HF4CL + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2F4CL + CH2O <=> C2HF4CL + HCO +""", +) + +entry( + index = 43631, + label = "H + C2HClF4 <=> H2 + C2ClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4CL + H <=> C2F4CL + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4CL + H <=> C2F4CL + H2 +""", +) + +entry( + index = 43632, + label = "O_rad + C2HClF4 <=> HO + C2ClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4CL + O <=> C2F4CL + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4CL + O <=> C2F4CL + OH +""", +) + +entry( + index = 43633, + label = "OH + C2HClF4 <=> H2O + C2ClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4CL + OH <=> C2F4CL + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4CL + OH <=> C2F4CL + H2O +""", +) + +entry( + index = 43634, + label = "CH3_r3 + C2HClF4 <=> CH4b + C2ClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4CL + CH3 <=> C2F4CL + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4CL + CH3 <=> C2F4CL + CH4 +""", +) + +entry( + index = 43635, + label = "C2H3 + C2HClF4 <=> C2H4 + C2ClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4CL + C2H3 <=> C2F4CL + C2H4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4CL + C2H3 <=> C2F4CL + C2H4 +""", +) + +entry( + index = 43636, + label = "C2H5 + C2HClF4 <=> C2H6 + C2ClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4CL + C2H5 <=> C2F4CL + C2H6""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4CL + C2H5 <=> C2F4CL + C2H6 +""", +) + +entry( + index = 43637, + label = "C2H5O-7 + C2HClF4 <=> CH3CH2OH_rO + C2ClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4CL + C2H5O <=> C2F4CL + C2H5OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4CL + C2H5O <=> C2F4CL + C2H5OH +""", +) + +entry( + index = 43638, + label = "C2H5O + C2HClF4 <=> C2H6O + C2ClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4CL + SC2H4OH <=> C2F4CL + C2H5OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4CL + SC2H4OH <=> C2F4CL + C2H5OH +""", +) + +entry( + index = 43639, + label = "C2H5O-2 + C2HClF4 <=> C2H6O-2 + C2ClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4CL + PC2H4OH <=> C2F4CL + C2H5OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4CL + PC2H4OH <=> C2F4CL + C2H5OH +""", +) + +entry( + index = 43640, + label = "CH2F + C2HClF4 <=> CH3F + C2ClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4CL + CH2F <=> C2F4CL + CH3F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4CL + CH2F <=> C2F4CL + CH3F +""", +) + +entry( + index = 43641, + label = "CHF2 + C2HClF4 <=> CH2F2 + C2ClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4CL + CHF2 <=> C2F4CL + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4CL + CHF2 <=> C2F4CL + CH2F2 +""", +) + +entry( + index = 43642, + label = "CF3 + C2HClF4 <=> CHF3 + C2ClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4CL + CF3 <=> C2F4CL + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4CL + CF3 <=> C2F4CL + CHF3 +""", +) + +entry( + index = 43643, + label = "Br-2 + C2HClF4 <=> BrH + C2ClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(19300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4CL + BR <=> HBR + C2F4CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4CL + BR <=> HBR + C2F4CL +""", +) + +entry( + index = 43644, + label = "Cl + C2HClF4 <=> HCl + C2ClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(29500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4CL + CL <=> HCL + C2F4CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4CL + CL <=> HCL + C2F4CL +""", +) + +entry( + index = 43645, + label = "F + C2HClF4 <=> FH + C2ClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4CL + F <=> C2F4CL + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4CL + F <=> C2F4CL + HF +""", +) + +entry( + index = 43646, + label = "C2BrF4 + H2O2 <=> C2HBrF4 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2F4BR + H2O2 <=> C2HF4BR + HO2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2F4BR + H2O2 <=> C2HF4BR + HO2 +""", +) + +entry( + index = 43647, + label = "C2BrF4 + C3H8b <=> C2HBrF4 + C3H7-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C3H8 + C2F4BR <=> NC3H7 + C2HF4BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C3H8 + C2F4BR <=> NC3H7 + C2HF4BR +""", +) + +entry( + index = 43648, + label = "C2BrF4 + C3H8 <=> C2HBrF4 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C3H8 + C2F4BR <=> IC3H7 + C2HF4BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C3H8 + C2F4BR <=> IC3H7 + C2HF4BR +""", +) + +entry( + index = 43649, + label = "C2BrF4 + HO2_r12 <=> C2HBrF4 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2F4BR + HO2 <=> C2HF4BR + O2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2F4BR + HO2 <=> C2HF4BR + O2 +""", +) + +entry( + index = 43650, + label = "C2BrF4 + CH2O <=> C2HBrF4 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2F4BR + CH2O <=> C2HF4BR + HCO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2F4BR + CH2O <=> C2HF4BR + HCO +""", +) + +entry( + index = 43651, + label = "H + C2HBrF4 <=> H2 + C2BrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4BR + H <=> C2F4BR + H2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4BR + H <=> C2F4BR + H2 +""", +) + +entry( + index = 43652, + label = "O_rad + C2HBrF4 <=> HO + C2BrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4BR + O <=> C2F4BR + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4BR + O <=> C2F4BR + OH +""", +) + +entry( + index = 43653, + label = "OH + C2HBrF4 <=> H2O + C2BrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4BR + OH <=> C2F4BR + H2O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4BR + OH <=> C2F4BR + H2O +""", +) + +entry( + index = 43654, + label = "CH3_r3 + C2HBrF4 <=> CH4b + C2BrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4BR + CH3 <=> C2F4BR + CH4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4BR + CH3 <=> C2F4BR + CH4 +""", +) + +entry( + index = 43655, + label = "C2H3 + C2HBrF4 <=> C2H4 + C2BrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4BR + C2H3 <=> C2F4BR + C2H4""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4BR + C2H3 <=> C2F4BR + C2H4 +""", +) + +entry( + index = 43656, + label = "C2H5 + C2HBrF4 <=> C2H6 + C2BrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4BR + C2H5 <=> C2F4BR + C2H6""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4BR + C2H5 <=> C2F4BR + C2H6 +""", +) + +entry( + index = 43657, + label = "C2H5O-7 + C2HBrF4 <=> CH3CH2OH_rO + C2BrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4BR + C2H5O <=> C2F4BR + C2H5OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4BR + C2H5O <=> C2F4BR + C2H5OH +""", +) + +entry( + index = 43658, + label = "C2H5O + C2HBrF4 <=> C2H6O + C2BrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4BR + SC2H4OH <=> C2F4BR + C2H5OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4BR + SC2H4OH <=> C2F4BR + C2H5OH +""", +) + +entry( + index = 43659, + label = "C2H5O-2 + C2HBrF4 <=> C2H6O-2 + C2BrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4BR + PC2H4OH <=> C2F4BR + C2H5OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4BR + PC2H4OH <=> C2F4BR + C2H5OH +""", +) + +entry( + index = 43660, + label = "CH2F + C2HBrF4 <=> CH3F + C2BrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4BR + CH2F <=> C2F4BR + CH3F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4BR + CH2F <=> C2F4BR + CH3F +""", +) + +entry( + index = 43661, + label = "CHF2 + C2HBrF4 <=> CH2F2 + C2BrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4BR + CHF2 <=> C2F4BR + CH2F2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4BR + CHF2 <=> C2F4BR + CH2F2 +""", +) + +entry( + index = 43662, + label = "CF3 + C2HBrF4 <=> CHF3 + C2BrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4BR + CF3 <=> C2F4BR + CHF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4BR + CF3 <=> C2F4BR + CHF3 +""", +) + +entry( + index = 43663, + label = "Br-2 + C2HBrF4 <=> BrH + C2BrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(19300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4BR + BR <=> HBR + C2F4BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4BR + BR <=> HBR + C2F4BR +""", +) + +entry( + index = 43664, + label = "Cl + C2HBrF4 <=> HCl + C2BrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(29500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4BR + CL <=> HCL + C2F4BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4BR + CL <=> HCL + C2F4BR +""", +) + +entry( + index = 43665, + label = "F + C2HBrF4 <=> FH + C2BrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HF4BR + F <=> C2F4BR + HF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HF4BR + F <=> C2F4BR + HF +""", +) + +entry( + index = 43666, + label = "CBrF2 + C2H4 <=> CHBrF2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H4 + CF2BR <=> C2H3 + CHF2BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H4 + CF2BR <=> C2H3 + CHF2BR +""", +) + diff --git a/input/kinetics/families/R_Addition_COm/training/dictionary.txt b/input/kinetics/families/R_Addition_COm/training/dictionary.txt index 7dc2c89f33..aab0091182 100644 --- a/input/kinetics/families/R_Addition_COm/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_COm/training/dictionary.txt @@ -244,3 +244,13 @@ multiplicity 2 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} +CClO +multiplicity 2 +1 *2 Cl u0 p3 c0 {3,S} +2 *3 O u0 p2 c0 {3,D} +3 *1 C u1 p0 c0 {1,S} {2,D} + +Cl +multiplicity 2 +1 *2 Cl u1 p3 c0 + diff --git a/input/kinetics/families/R_Addition_COm/training/reactions.py b/input/kinetics/families/R_Addition_COm/training/reactions.py index cac267f343..838431b664 100644 --- a/input/kinetics/families/R_Addition_COm/training/reactions.py +++ b/input/kinetics/families/R_Addition_COm/training/reactions.py @@ -573,3 +573,17 @@ """, ) +entry( + index = 18, + label = "CClO <=> CO + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+14,'s^-1'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CCLO <=> CO + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CCLO <=> CO + CL +""", +) + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index 9744cb7143..2a139855bd 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -85349,3 +85349,277 @@ multiplicity 2 10 H u0 p0 c0 {8,S} 11 H u0 p0 c0 {5,S} +CH2ClO +multiplicity 2 +1 *3 Cl u0 p3 c0 {3,S} +2 *2 O u1 p2 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +Cl +multiplicity 2 +1 *3 Cl u1 p3 c0 + +CH2ClO-2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 *2 O u1 p2 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} + +CHClO +1 Cl u0 p3 c0 {3,S} +2 *2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +C2H3Cl2 +multiplicity 2 +1 *3 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C2H3Cl +1 Cl u0 p3 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2H3Cl-2 +1 Cl u0 p3 c0 {3,S} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H4Cl +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H4Cl-2 +multiplicity 2 +1 *3 Cl u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H4Cl-3 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H3Cl2-2 +multiplicity 2 +1 *3 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *2 C u1 p0 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C2H2Cl3 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 *3 Cl u0 p3 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 *2 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} + +C2H2Cl2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 *2 C u0 p0 c0 {4,D} {5,S} {6,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2HCl3 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 *1 C u0 p0 c0 {1,S} {5,D} {6,S} +5 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +C2H2Cl3-2 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C2H2Cl2-2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 *1 C u0 p0 c0 {4,D} {5,S} {6,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2H2Cl3-3 +multiplicity 2 +1 *3 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C2HCl3-2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +5 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +C2H2Cl3-4 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {5,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {7,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +C2H2Cl2-3 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *2 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +C2H2Cl3-5 +multiplicity 2 +1 *3 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {5,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +C2HCl4 +multiplicity 2 +1 *3 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 Cl u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *2 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +C2Cl4 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {6,S} +4 Cl u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *2 C u0 p0 c0 {3,S} {4,S} {5,D} + +C2HCl4-2 +multiplicity 2 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {6,S} +4 Cl u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 *2 C u1 p0 c0 {3,S} {4,S} {5,S} +7 *3 H u0 p0 c0 {5,S} + +C2HCl4-3 +multiplicity 2 +1 Cl u0 p3 c0 {5,S} +2 *3 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {6,S} +4 Cl u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 *2 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +C2Cl5 +multiplicity 2 +1 Cl u0 p3 c0 {6,S} +2 Cl u0 p3 c0 {6,S} +3 *3 Cl u0 p3 c0 {6,S} +4 Cl u0 p3 c0 {7,S} +5 Cl u0 p3 c0 {7,S} +6 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *2 C u1 p0 c0 {4,S} {5,S} {6,S} + +C2H2Cl +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} + +C2HCl +1 Cl u0 p3 c0 {3,S} +2 *1 C u0 p0 c0 {3,T} {4,S} +3 *2 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +C2H2Cl-2 +multiplicity 2 +1 *3 Cl u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +C2HCl2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 *3 Cl u0 p3 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +C2HCl-2 +1 Cl u0 p3 c0 {3,S} +2 *2 C u0 p0 c0 {3,T} {4,S} +3 *1 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +C2HCl2-2 +multiplicity 2 +1 *3 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *2 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 3ef2416d1e..5e6bf6c4b1 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -58637,3 +58637,325 @@ """, ) +entry( + index = 2938, + label = "CH2ClO <=> CH2O + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.53e+31,'s^-1'), n=-6.41, Ea=(22560,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CLO <=> CH2O + CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CLO <=> CH2O + CL +""", +) + +entry( + index = 2939, + label = "CH2ClO-2 <=> CHClO + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.83e+27,'s^-1'), n=-5.13, Ea=(21170,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CH2CLO <=> CLCHO + H""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CLO <=> CLCHO + H +""", +) + +entry( + index = 2940, + label = "C2H3Cl2 <=> C2H3Cl + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.5e+13,'s^-1'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is CLCH2CHCL <=> C2H3CL + CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CLCH2CHCL <=> C2H3CL + CL +""", +) + +entry( + index = 2941, + label = "H + C2H3Cl-2 <=> C2H4Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5800,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is H + C2H3CL <=> CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: H + C2H3CL <=> CH2CLCH2 +""", +) + +entry( + index = 2942, + label = "Cl + C2H4 <=> C2H4Cl-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=1.31, Ea=(-1029,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H4 + CL <=> CH2CLCH2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H4 + CL <=> CH2CLCH2 +""", +) + +entry( + index = 2943, + label = "H + C2H3Cl <=> C2H4Cl-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0.86, Ea=(149,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = """The chemkin file reaction is C2H3CL + H <=> CH3CHCL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H3CL + H <=> CH3CHCL +""", +) + +entry( + index = 2944, + label = "Cl + C2H4 <=> C2H4Cl-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H4 + CL <=> CH2CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H4 + CL <=> CH2CH2CL +""", +) + +entry( + index = 2945, + label = "H + C2H3Cl-2 <=> C2H4Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.01e+23,'cm^3/(mol*s)'), n=-4.21, Ea=(8470,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H3CL + H <=> CH2CH2CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H3CL + H <=> CH2CH2CL +""", +) + +entry( + index = 2946, + label = "C2H3Cl2 <=> C2H3Cl + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.72e+14,'s^-1'), n=0, Ea=(27300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CLCHCL <=> C2H3CL + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CLCHCL <=> C2H3CL + CL +""", +) + +entry( + index = 2947, + label = "Cl + C2H3Cl-2 <=> C2H3Cl2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H3CL + CL <=> CH2CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H3CL + CL <=> CH2CHCL2 +""", +) + +entry( + index = 2948, + label = "C2H2Cl3 <=> C2H2Cl2 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.35e+14,'s^-1'), n=0, Ea=(19400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CCL3 <=> CH2CCL2 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CCL3 <=> CH2CCL2 + CL +""", +) + +entry( + index = 2949, + label = "H + C2HCl3 <=> C2H2Cl3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.51e+23,'cm^3/(mol*s)'), n=-4.18, Ea=(7520,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HCL3 + H <=> CH2CLCCL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HCL3 + H <=> CH2CLCCL2 +""", +) + +entry( + index = 2950, + label = "Cl + C2H2Cl2-2 <=> C2H2Cl3-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CCL2 + CL <=> CH2CLCCL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CCL2 + CL <=> CH2CLCCL2 +""", +) + +entry( + index = 2951, + label = "H + C2HCl3-2 <=> C2H2Cl3-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.87e+22,'cm^3/(mol*s)'), n=-4.09, Ea=(10890,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HCL3 + H <=> CHCLCHCL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HCL3 + H <=> CHCLCHCL2 +""", +) + +entry( + index = 2952, + label = "Cl + C2H2Cl2-3 <=> C2H2Cl3-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCLCHCL + CL <=> CHCLCHCL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCLCHCL + CL <=> CHCLCHCL2 +""", +) + +entry( + index = 2953, + label = "Cl + C2HCl3-2 <=> C2HCl4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HCL3 + CL <=> CHCLCCL3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HCL3 + CL <=> CHCLCCL3 +""", +) + +entry( + index = 2954, + label = "H + C2Cl4 <=> C2HCl4-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.07e+07,'cm^3/(mol*s)'), n=0, Ea=(2700,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2CL4 + H <=> CHCL2CCL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2CL4 + H <=> CHCL2CCL2 +""", +) + +entry( + index = 2955, + label = "C2HCl4-3 <=> C2HCl3 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.51e+13,'s^-1'), n=0, Ea=(15500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL2CCL2 <=> C2HCL3 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL2CCL2 <=> C2HCL3 + CL +""", +) + +entry( + index = 2956, + label = "C2Cl5 <=> C2Cl4 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.51e+13,'s^-1'), n=0, Ea=(15500,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2CL5 <=> C2CL4 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2CL5 <=> C2CL4 + CL +""", +) + +entry( + index = 2957, + label = "C2H2Cl <=> C2HCl + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13,'s^-1'), n=0, Ea=(40600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CCL <=> C2HCL + H""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CCL <=> C2HCL + H +""", +) + +entry( + index = 2958, + label = "Cl + C2H2 <=> C2H2Cl-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H2 + CL <=> CHCHCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H2 + CL <=> CHCHCL +""", +) + +entry( + index = 2959, + label = "C2HCl2 <=> C2HCl-2 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.72e+14,'s^-1'), n=0, Ea=(19600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCCL2 <=> C2HCL + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCCL2 <=> C2HCL + CL +""", +) + +entry( + index = 2960, + label = "C2HCl2-2 <=> C2HCl + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.35e+14,'s^-1'), n=0, Ea=(19200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCLCCL <=> C2HCL + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCLCCL <=> C2HCL + CL +""", +) + diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py index 4ba03d9175..3473837998 100644 --- a/input/kinetics/families/R_Recombination/groups.py +++ b/input/kinetics/families/R_Recombination/groups.py @@ -2738,19 +2738,6 @@ """ ) -forbidden( - label = "Cl", - group = -""" -1 * Cl u1 -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - forbidden( label = "O4", group = diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index bbc94a8a92..753eed1892 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -2869,18 +2869,18 @@ multiplicity 2 8 H u0 p0 c0 {2,S} C4H8-3 -1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} C3H3O multiplicity 2 @@ -2967,16 +2967,16 @@ multiplicity 2 9 H u0 p0 c0 {4,S} C4H6-9 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {4,D} {9,S} {10,S} -4 C u0 p0 c0 {2,D} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} C4H5-4 multiplicity 2 @@ -3030,17 +3030,17 @@ multiplicity 2 10 H u0 p0 c0 {5,S} C4H6O-2 -1 O u0 p2 c0 {5,D} -2 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {10,S} -5 C u0 p0 c0 {1,D} {4,S} {11,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} C6H3 multiplicity 2 @@ -3055,65 +3055,65 @@ multiplicity 2 9 H u0 p0 c0 {6,S} C6H4 -1 C u0 p0 c0 {2,D} {3,S} {7,S} -2 *1 C u0 p0 c0 {1,D} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {3,T} {5,S} -5 C u0 p0 c0 {4,S} {6,T} -6 C u0 p0 c0 {5,T} {10,S} -7 H u0 p0 c0 {1,S} -8 *2 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 *1 C u0 p0 c0 {1,D} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {10,S} +7 H u0 p0 c0 {1,S} +8 *2 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} C7H8O -1 *1 O u0 p2 c0 {2,S} {16,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {8,B} {15,S} -6 C u0 p0 c0 {4,B} {7,B} {12,S} -7 C u0 p0 c0 {6,B} {8,B} {13,S} -8 C u0 p0 c0 {5,B} {7,B} {14,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {1,S} +1 *1 O u0 p2 c0 {2,S} {16,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {8,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {6,B} {8,B} {13,S} +8 C u0 p0 c0 {5,B} {7,B} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} C7H6O -1 O u0 p2 c0 {8,D} -2 *1 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {6,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {13,S} -5 C u0 p0 c0 {6,B} {7,B} {10,S} -6 C u0 p0 c0 {3,B} {5,B} {9,S} -7 C u0 p0 c0 {4,B} {5,B} {11,S} -8 *2 C u0 p0 c0 {1,D} {2,S} {14,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {8,S} +1 O u0 p2 c0 {8,D} +2 *1 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {6,B} {7,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {9,S} +7 C u0 p0 c0 {4,B} {5,B} {11,S} +8 *2 C u0 p0 c0 {1,D} {2,S} {14,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} C7H6O-2 -1 O u0 p2 c0 {8,D} -2 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {5,B} {9,S} -4 C u0 p0 c0 {2,B} {7,B} {13,S} -5 C u0 p0 c0 {3,B} {6,B} {10,S} -6 C u0 p0 c0 {5,B} {7,B} {11,S} -7 C u0 p0 c0 {4,B} {6,B} {12,S} +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {4,B} {6,B} {12,S} 8 *1 C u0 p0 c0 {1,D} {2,S} {14,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} 14 *2 H u0 p0 c0 {8,S} C7H5O @@ -3148,16 +3148,16 @@ multiplicity 2 C5H6O 1 *1 O u0 p2 c0 {2,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} -3 C u0 p0 c0 {2,S} {5,D} {8,S} -4 C u0 p0 c0 {2,S} {6,D} {9,S} -5 C u0 p0 c0 {3,D} {6,S} {10,S} -6 C u0 p0 c0 {4,D} {5,S} {11,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} 12 *2 H u0 p0 c0 {1,S} C2H5O @@ -3174,257 +3174,257 @@ multiplicity 2 C2H5O3 multiplicity 2 1 *1 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {10,S} -3 O u1 p2 c0 {1,S} -4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} 5 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} CH3F -1 F u0 p3 c0 {2,S} +1 F u0 p3 c0 {2,S} 2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 *2 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} CH2F2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} 3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} 4 *2 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} CF2O 1 *1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 O u0 p2 c0 {4,D} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} 4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} C2H5F -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} 3 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} 4 *2 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} C2H5F-2 -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} 3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S} 4 *2 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} C2H4F2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} 4 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} 5 *2 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} C2H4F2-2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} 4 *1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} 5 *2 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} C2H4F2-3 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} 4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 *2 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} C2H3F3 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} 5 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} 6 *2 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} C2H3F3-2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} 5 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} 6 *2 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} C2H3F3-3 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 *1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} 6 *2 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} C2H2F4 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} 6 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} 7 *2 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} C2HF5 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {7,S} -5 F u0 p3 c0 {7,S} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} 7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} 8 *2 H u0 p0 c0 {7,S} C2H5F-3 -1 F u0 p3 c0 {2,S} +1 F u0 p3 c0 {2,S} 2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} C2H4F2-4 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} 3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} 4 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} C2H4F2-5 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} 3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} 4 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} C2H3F3-4 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {5,S} +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} 4 *1 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} 5 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} C2H3F3-5 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} 4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} C2H2F4-2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {6,S} +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} 5 *1 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} 6 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {6,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} C2HF5-2 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {7,S} -5 F u0 p3 c0 {7,S} +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} 6 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} 7 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} -8 H u0 p0 c0 {7,S} +8 H u0 p0 c0 {7,S} C2H3F -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,D} {5,S} {6,S} +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} 3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} 4 *2 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} C2H3F-2 -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,D} {5,S} +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} 3 *1 C u0 p0 c0 {2,D} {4,S} {6,S} 4 *2 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} C2H2F2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} 4 *1 C u0 p0 c0 {3,D} {5,S} {6,S} 5 *2 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} C2H2F2-2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,D} {6,S} +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} 4 *1 C u0 p0 c0 {2,S} {3,D} {5,S} 5 *2 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} C2HF3 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {2,S} {5,D} +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} 5 *1 C u0 p0 c0 {3,S} {4,D} {6,S} 6 *2 H u0 p0 c0 {5,S} C2F2-2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} 3 *1 C u0 p1 c0 {1,S} {4,S} 4 *2 C u0 p1 c0 {2,S} {3,S} CBrF3 1 *1 Br u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} 5 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} Br @@ -3434,9 +3434,9 @@ multiplicity 2 CH3Br 1 *1 Br u0 p3 c0 {2,S} 2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} CH2Br multiplicity 2 @@ -3446,52 +3446,509 @@ multiplicity 2 4 H u0 p0 c0 {2,S} C2H5Br -1 Br u0 p3 c0 {3,S} +1 Br u0 p3 c0 {3,S} 2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} 3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} C2H5Br-2 1 *1 Br u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} 3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} C2H3Br 1 *1 Br u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} 3 *2 C u0 p0 c0 {1,S} {2,D} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} C3H2BrF3 1 *1 Br u0 p3 c0 {6,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {5,S} -5 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} 6 *2 C u0 p0 c0 {1,S} {5,S} {7,D} -7 C u0 p0 c0 {6,D} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} C3H3F3O -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 O u0 p2 c0 {7,D} +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {7,D} 5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} 7 *2 C u0 p0 c0 {4,D} {5,S} {6,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} + +CBrClF2 +1 Br u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CClF2 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 * C u1 p0 c0 {1,S} {2,S} {3,S} + +CBrF2 +multiplicity 2 +1 Br u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 * C u1 p0 c0 {1,S} {2,S} {3,S} + +Cl +multiplicity 2 +1 * Cl u1 p3 c0 + +C2Cl2F4 +1 Cl u0 p3 c0 {7,S} +2 Cl u0 p3 c0 {8,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +8 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} + +C2BrClF4 +1 Br u0 p3 c0 {7,S} +2 Cl u0 p3 c0 {8,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +8 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} + +C2Br2F4 +1 Br u0 p3 c0 {7,S} +2 Br u0 p3 c0 {8,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +8 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} + +CHBrF2 +1 Br u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CHClF2 +1 Cl u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +ClHO +1 Cl u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +ClO +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 * O u1 p2 c0 {1,S} + +CH3Cl +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2Cl2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CH2Cl +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 * C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CHCl3 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CHCl2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 * C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +CCl4 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 Cl u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CCl3 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {4,S} +4 * C u1 p0 c0 {1,S} {2,S} {3,S} + +CHClO +1 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +C2H5Cl +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H4Cl2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C2H3Cl3 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +C2H4Cl2-2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C2H3Cl3-2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +C2H2Cl4 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 Cl u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} + +C2H2Cl4-2 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {6,S} +4 Cl u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +C2HCl5 +1 Cl u0 p3 c0 {6,S} +2 Cl u0 p3 c0 {6,S} +3 Cl u0 p3 c0 {7,S} +4 Cl u0 p3 c0 {7,S} +5 Cl u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {6,S} + +C2H4Cl +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 * C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H3Cl2 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 * C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H2Cl3 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 * C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +C2HCl4 +multiplicity 2 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {6,S} +4 Cl u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 * C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +C2H2Cl2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2H2Cl +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 * C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2HCl3 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +C2HCl2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 * C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + +C2HCl2-2 +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 * C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +C2Cl4 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {6,S} +4 Cl u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} + +C2Cl3 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 * C u1 p0 c0 {3,S} {4,D} + +C2HCl2F3 +1 Cl u0 p3 c0 {6,S} +2 Cl u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {6,S} + +CClF +1 Cl u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p1 c0 {1,S} {2,S} + +C2Cl3F3 +1 Cl u0 p3 c0 {7,S} +2 Cl u0 p3 c0 {7,S} +3 Cl u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} + +C2Cl2F3 +multiplicity 2 +1 Cl u0 p3 c0 {7,S} +2 Cl u0 p3 c0 {7,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 F u0 p3 c0 {6,S} +6 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +7 * C u1 p0 c0 {1,S} {2,S} {6,S} + +CCl3F +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 Cl u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CCl2F +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 * C u1 p0 c0 {1,S} {2,S} {3,S} + +CClFO +1 Cl u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} + +C3H7Cl +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C2Cl6 +1 Cl u0 p3 c0 {7,S} +2 Cl u0 p3 c0 {7,S} +3 Cl u0 p3 c0 {7,S} +4 Cl u0 p3 c0 {8,S} +5 Cl u0 p3 c0 {8,S} +6 Cl u0 p3 c0 {8,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} + +C2Cl5 +multiplicity 2 +1 Cl u0 p3 c0 {6,S} +2 Cl u0 p3 c0 {6,S} +3 Cl u0 p3 c0 {6,S} +4 Cl u0 p3 c0 {7,S} +5 Cl u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 * C u1 p0 c0 {4,S} {5,S} {6,S} + +C2ClF4 +multiplicity 2 +1 Cl u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 * C u1 p0 c0 {4,S} {5,S} {6,S} + +C2HClF4 +1 Cl u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +8 H u0 p0 c0 {7,S} + +C2BrF4 +multiplicity 2 +1 Br u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 * C u1 p0 c0 {4,S} {5,S} {6,S} + +C2HBrF4 +1 Br u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +8 H u0 p0 c0 {7,S} + +C2H4Cl-2 +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 * C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H3Cl +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index 4b04ad2b27..1503bc27b8 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -5006,3 +5006,1237 @@ """, ) +entry( + index = 234, + label = "CBrClF2 <=> CClF2 + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.26e+15,'s^-1'), n=0, Ea=(62600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF2BRCL <=> CF2CL + BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF2BRCL <=> CF2CL + BR +""", +) + +entry( + index = 235, + label = "CBrClF2 <=> CBrF2 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+15,'s^-1'), n=0, Ea=(78010,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF2BRCL <=> CF2BR + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF2BRCL <=> CF2BR + CL +""", +) + +entry( + index = 236, + label = "CClF2 + CClF2 <=> C2Cl2F4", + degeneracy = 0.5, + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF2CL + CF2CL <=> C2F4CL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF2CL + CF2CL <=> C2F4CL2 +""", +) + +entry( + index = 237, + label = "CBrF2 + CClF2 <=> C2BrClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF2CL + CF2BR <=> C2F4BRCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF2CL + CF2BR <=> C2F4BRCL +""", +) + +entry( + index = 238, + label = "CBrF2 + CBrF2 <=> C2Br2F4", + degeneracy = 0.5, + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF2BR + CF2BR <=> C2F4BR2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF2BR + CF2BR <=> C2F4BR2 +""", +) + +entry( + index = 239, + label = "Br + CHF2 <=> CHBrF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2 + BR <=> CHF2BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2 + BR <=> CHF2BR +""", +) + +entry( + index = 240, + label = "Cl + CHF2 <=> CHClF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2 + CL <=> CHF2CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2 + CL <=> CHF2CL +""", +) + +entry( + index = 241, + label = "H + CH2F <=> CH3F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.03e+21,'cm^3/(mol*s)'), n=-3.38, Ea=(3460,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F + H <=> CH3F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F + H <=> CH3F +""", +) + +entry( + index = 242, + label = "H + CHF2 <=> CH2F2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7690,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2 + H <=> CH2F2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2 + H <=> CH2F2 +""", +) + +entry( + index = 243, + label = "F + CFO <=> CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF:O + F <=> CF2:O""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF:O + F <=> CF2:O +""", +) + +entry( + index = 244, + label = "H + CH2F-CH2 <=> CH3-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.19e+35,'cm^3/(mol*s)'), n=-8.51, Ea=(8140,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CH2F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CH2 + H <=> CH3-CH2F +""", +) + +entry( + index = 245, + label = "H + CH3-CHF <=> CH3-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.57e+38,'cm^3/(mol*s)'), n=-9.24, Ea=(7360,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3-CH2F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CHF + H <=> CH3-CH2F +""", +) + +entry( + index = 246, + label = "H + CH2F-CHF <=> CH2F-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.56e+45,'cm^3/(mol*s)'), n=-10.8, Ea=(8070,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F-CH2F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CHF + H <=> CH2F-CH2F +""", +) + +entry( + index = 247, + label = "H + CHF2-CH2 <=> CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.96e+37,'cm^3/(mol*s)'), n=-9.05, Ea=(7160,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CHF2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CH2 + H <=> CH3-CHF2 +""", +) + +entry( + index = 248, + label = "H + CH3-CF2 <=> CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.11e+40,'cm^3/(mol*s)'), n=-9.59, Ea=(7190,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3-CHF2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3-CF2 + H <=> CH3-CHF2 +""", +) + +entry( + index = 249, + label = "H + CHF2-CHF <=> CH2F-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-10.6, Ea=(7520,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F-CHF2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CHF + H <=> CH2F-CHF2 +""", +) + +entry( + index = 250, + label = "H + CH2F-CF2 <=> CH2F-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.74e+43,'cm^3/(mol*s)'), n=-10.5, Ea=(7670,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F-CHF2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F-CF2 + H <=> CH2F-CHF2 +""", +) + +entry( + index = 251, + label = "H + CF3-CH2 <=> CH3-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.27e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(7360,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3-CF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3-CH2 + H <=> CH3-CF3 +""", +) + +entry( + index = 252, + label = "H + CHF2-CF2 <=> CHF2-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.77e+46,'cm^3/(mol*s)'), n=-10.8, Ea=(8980,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2-CHF2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2-CF2 + H <=> CHF2-CHF2 +""", +) + +entry( + index = 253, + label = "H + CF3-CF2 <=> CHF2-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2-CF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3-CF2 + H <=> CHF2-CF3 +""", +) + +entry( + index = 254, + label = "CH2F + CH3 <=> CH3-CH2F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.57e+31,'cm^3/(mol*s)'), n=-6.27, Ea=(4440,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH3-CH2F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3 + CH2F <=> CH3-CH2F +""", +) + +entry( + index = 255, + label = "CH2F + CH2F <=> CH2F-CH2F", + degeneracy = 0.5, + kinetics = Arrhenius(A=(2.37e+24,'cm^3/(mol*s)'), n=-3.79, Ea=(2290,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2F-CH2F""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F + CH2F <=> CH2F-CH2F +""", +) + +entry( + index = 256, + label = "CHF2 + CH3 <=> CH3-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+35,'cm^3/(mol*s)'), n=-7.69, Ea=(5760,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH3-CHF2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3 + CHF2 <=> CH3-CHF2 +""", +) + +entry( + index = 257, + label = "CHF2 + CH2F <=> CH2F-CHF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.61e+38,'cm^3/(mol*s)'), n=-8.36, Ea=(6940,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2F-CHF2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2F + CHF2 <=> CH2F-CHF2 +""", +) + +entry( + index = 258, + label = "CF3 + CH3 <=> CH3-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.78e+33,'cm^3/(mol*s)'), n=-6.64, Ea=(5020,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH3-CF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3 + CF3 <=> CH3-CF3 +""", +) + +entry( + index = 259, + label = "CHF2 + CHF2 <=> CHF2-CHF2", + degeneracy = 0.5, + kinetics = Arrhenius(A=(2.26e+24,'cm^3/(mol*s)'), n=-3.5, Ea=(3360,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF2-CHF2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2 + CHF2 <=> CHF2-CHF2 +""", +) + +entry( + index = 260, + label = "CF3 + CHF2 <=> CHF2-CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CHF2-CF3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2 + CF3 <=> CHF2-CF3 +""", +) + +entry( + index = 261, + label = "H + CH2CF <=> CH2CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2:CF + H <=> CH2:CHF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2:CF + H <=> CH2:CHF +""", +) + +entry( + index = 262, + label = "H + CHFCH[Z] <=> CH2CHF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF:CH[Z] + H <=> CH2:CHF""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF:CH[Z] + H <=> CH2:CHF +""", +) + +entry( + index = 263, + label = "H + CF2CH <=> CH2CF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF2:CH + H <=> CH2:CF2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF2:CH + H <=> CH2:CF2 +""", +) + +entry( + index = 264, + label = "H + CHFCF[Z] <=> CHFCHF[Z]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF:CF[Z] + H <=> CHF:CHF[Z]""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF:CF[Z] + H <=> CHF:CHF[Z] +""", +) + +entry( + index = 265, + label = "H + CF2CF <=> CHFCF2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF2:CF + H <=> CHF:CF2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF2:CF + H <=> CHF:CF2 +""", +) + +entry( + index = 266, + label = "CF + CF <=> C2F2-2", + degeneracy = 0.5, + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF + CF <=> C2F2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF + CF <=> C2F2 +""", +) + +entry( + index = 267, + label = "CBrF3 <=> CF3 + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(62800,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3BR <=> CF3 + BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3BR <=> CF3 + BR +""", +) + +entry( + index = 268, + label = "CH3Br <=> CH3 + Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.58e+13,'s^-1'), n=0, Ea=(71700,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3BR <=> CH3 + BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3BR <=> CH3 + BR +""", +) + +entry( + index = 269, + label = "CH3 + CH2Br <=> C2H5Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+11,'cm^3/(mol*s)'), n=0, Ea=(-4300,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2BR + CH3 <=> C2H5BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2BR + CH3 <=> C2H5BR +""", +) + +entry( + index = 270, + label = "Br + C2H5 <=> C2H5Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H5 + BR <=> C2H5BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H5 + BR <=> C2H5BR +""", +) + +entry( + index = 271, + label = "Br + C2H3 <=> C2H3Br", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H3 + BR <=> C2H3BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H3 + BR <=> C2H3BR +""", +) + +entry( + index = 272, + label = "ClHO <=> OH + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.76e+20,'s^-1'), n=-3.01, Ea=(56720,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HOCL <=> CL + OH""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HOCL <=> CL + OH +""", +) + +entry( + index = 273, + label = "ClHO <=> H + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.12e+14,'s^-1'), n=-2.09, Ea=(93690,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HOCL <=> H + CLO""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: HOCL <=> H + CLO +""", +) + +entry( + index = 274, + label = "CH3Cl <=> CH3 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.31e+37,'s^-1'), n=-6.92, Ea=(90650,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CL <=> CH3 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CL <=> CH3 + CL +""", +) + +entry( + index = 275, + label = "CH2Cl2 <=> CH2Cl + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6e+40,'s^-1'), n=-7.84, Ea=(83600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CL2 <=> CH2CL + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CL2 <=> CH2CL + CL +""", +) + +entry( + index = 276, + label = "CHCl3 <=> CHCl2 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+19,'s^-1'), n=-1.88, Ea=(72040,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL3 <=> CHCL2 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL3 <=> CHCL2 + CL +""", +) + +entry( + index = 277, + label = "CCl4 <=> CCl3 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.89e+32,'s^-1'), n=-5.41, Ea=(73395,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CCL4 <=> CCL3 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CCL4 <=> CCL3 + CL +""", +) + +entry( + index = 278, + label = "H + CH2Cl <=> CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.04e+25,'cm^3/(mol*s)'), n=-4.47, Ea=(3490,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CL + H <=> CH3CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CL + H <=> CH3CL +""", +) + +entry( + index = 279, + label = "H + CHCl2 <=> CH2Cl2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.81e+26,'cm^3/(mol*s)'), n=-4.82, Ea=(3810,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL2 + H <=> CH2CL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL2 + H <=> CH2CL2 +""", +) + +entry( + index = 280, + label = "CHClO <=> CHO + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.86e+29,'s^-1'), n=-5.15, Ea=(92920,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCLO <=> HCO + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCLO <=> HCO + CL +""", +) + +entry( + index = 281, + label = "CH2Cl + CH3 <=> C2H5Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.27e+40,'cm^3/(mol*s)'), n=-8.49, Ea=(10590,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3 + CH2CL <=> C2H5CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3 + CH2CL <=> C2H5CL +""", +) + +entry( + index = 282, + label = "CHCl2 + CH3 <=> C2H4Cl2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.28e+41,'cm^3/(mol*s)'), n=-8.68, Ea=(11620,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3 + CHCL2 <=> CH3CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3 + CHCL2 <=> CH3CHCL2 +""", +) + +entry( + index = 283, + label = "CCl3 + CH3 <=> C2H3Cl3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.54e+46,'cm^3/(mol*s)'), n=-10.66, Ea=(11740,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3 + CCL3 <=> CH3CCL3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3 + CCL3 <=> CH3CCL3 +""", +) + +entry( + index = 284, + label = "CH2Cl + CH2Cl <=> C2H4Cl2-2", + degeneracy = 0.5, + kinetics = Arrhenius(A=(7.84e+45,'cm^3/(mol*s)'), n=-10.21, Ea=(13150,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CL + CH2CL <=> CH2CLCH2CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CL + CH2CL <=> CH2CLCH2CL +""", +) + +entry( + index = 285, + label = "CHCl2 + CH2Cl <=> C2H3Cl3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.41e+43,'cm^3/(mol*s)'), n=-10.22, Ea=(12910,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CL + CHCL2 <=> CH2CLCHCL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CL + CHCL2 <=> CH2CLCHCL2 +""", +) + +entry( + index = 286, + label = "CCl3 + CH2Cl <=> C2H2Cl4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.01e+45,'cm^3/(mol*s)'), n=-10.15, Ea=(10670,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CL + CCL3 <=> CH2CLCCL3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CL + CCL3 <=> CH2CLCCL3 +""", +) + +entry( + index = 287, + label = "CHCl2 + CHCl2 <=> C2H2Cl4-2", + degeneracy = 0.5, + kinetics = Arrhenius(A=(9.08e+45,'cm^3/(mol*s)'), n=-10.56, Ea=(13170,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL2 + CHCL2 <=> CHCL2CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL2 + CHCL2 <=> CHCL2CHCL2 +""", +) + +entry( + index = 288, + label = "C2HCl5 <=> CHCl2 + CCl3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.98e+17,'s^-1'), n=0, Ea=(76710,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HCL5 <=> CHCL2 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HCL5 <=> CHCL2 + CCL3 +""", +) + +entry( + index = 289, + label = "C2H5Cl <=> C2H5 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.35e+43,'s^-1'), n=-8.5, Ea=(96980,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H5CL <=> C2H5 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2H5CL <=> C2H5 + CL +""", +) + +entry( + index = 290, + label = "C2H4Cl2 <=> C2H4Cl + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.17e+42,'s^-1'), n=-8.1, Ea=(92670,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CHCL2 <=> CH3CHCL + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CHCL2 <=> CH3CHCL + CL +""", +) + +entry( + index = 291, + label = "C2H3Cl3 <=> C2H3Cl2 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.17e+42,'s^-1'), n=-8.1, Ea=(92670,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH3CCL3 <=> CH3CCL2 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH3CCL3 <=> CH3CCL2 + CL +""", +) + +entry( + index = 292, + label = "C2H2Cl4-2 <=> C2H2Cl3 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.2e+15,'s^-1'), n=0, Ea=(67600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL2CHCL2 <=> CHCLCHCL2 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHCL2CHCL2 <=> CHCLCHCL2 + CL +""", +) + +entry( + index = 293, + label = "C2HCl5 <=> C2HCl4 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.26e+25,'s^-1'), n=-2.86, Ea=(69610,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HCL5 <=> CHCL2CCL2 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HCL5 <=> CHCL2CCL2 + CL +""", +) + +entry( + index = 294, + label = "C2H2Cl2 <=> C2H2Cl + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.1e+14,'s^-1'), n=0, Ea=(80600,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CCL2 <=> CH2CCL + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CH2CCL2 <=> CH2CCL + CL +""", +) + +entry( + index = 295, + label = "C2HCl3 <=> C2HCl2 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.89e+24,'s^-1'), n=-2.77, Ea=(91140,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HCL3 <=> CHCLCCL + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HCL3 <=> CHCLCCL + CL +""", +) + +entry( + index = 296, + label = "C2HCl3 <=> C2HCl2-2 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.4e+23,'s^-1'), n=-2.7, Ea=(90020,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2HCL3 <=> CHCCL2 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2HCL3 <=> CHCCL2 + CL +""", +) + +entry( + index = 297, + label = "C2Cl4 <=> C2Cl3 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.34e+26,'s^-1'), n=-3.24, Ea=(90180,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2CL4 <=> C2CL3 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2CL4 <=> C2CL3 + CL +""", +) + +entry( + index = 298, + label = "C2HCl2F3 <=> CHCl2 + CF3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+16,'s^-1'), n=0, Ea=(89000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CCL2H <=> CF3 + CHCL2""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CCL2H <=> CF3 + CHCL2 +""", +) + +entry( + index = 299, + label = "Cl + CF <=> CClF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF + CL <=> CFCL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF + CL <=> CFCL +""", +) + +entry( + index = 300, + label = "CCl3 + CF3 <=> C2Cl3F3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3 + CCL3 <=> CF3CCL3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3 + CCL3 <=> CF3CCL3 +""", +) + +entry( + index = 301, + label = "Cl + C2Cl2F3 <=> C2Cl3F3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CCL2 + CL <=> CF3CCL3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CCL2 + CL <=> CF3CCL3 +""", +) + +entry( + index = 302, + label = "H + C2Cl2F3 <=> C2HCl2F3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF3CCL2 + H <=> CF3CCL2H""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF3CCL2 + H <=> CF3CCL2H +""", +) + +entry( + index = 303, + label = "CCl3F <=> CCl2F + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+16,'s^-1'), n=0, Ea=(52460,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CFCL3 <=> CFCL2 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CFCL3 <=> CFCL2 + CL +""", +) + +entry( + index = 304, + label = "H + CClF2 <=> CHClF2", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3990,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CF2CL + H <=> CHF2CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CF2CL + H <=> CHF2CL +""", +) + +entry( + index = 305, + label = "CClFO <=> CFO + Cl", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(3e+14,'s^-1'), n=0, Ea=(83000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CFCLO <=> CF:O + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CFCLO <=> CF:O + CL +""", +) + +entry( + index = 306, + label = "C3H7Cl <=> C3H7-2 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.35e+43,'s^-1'), n=-8.5, Ea=(96980,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is IC3H7CL <=> IC3H7 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: IC3H7CL <=> IC3H7 + CL +""", +) + +entry( + index = 307, + label = "C2Cl6 <=> C2Cl5 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(69200,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2CL6 <=> C2CL5 + CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2CL6 <=> C2CL5 + CL +""", +) + +entry( + index = 308, + label = "C2Cl6 <=> CCl3 + CCl3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.31e+17,'s^-1'), n=0, Ea=(68400,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2CL6 <=> CCL3 + CCL3""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2CL6 <=> CCL3 + CCL3 +""", +) + +entry( + index = 309, + label = "H + C2ClF4 <=> C2HClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2F4CL + H <=> C2HF4CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2F4CL + H <=> C2HF4CL +""", +) + +entry( + index = 310, + label = "CClF2 + CHF2 <=> C2HClF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2 + CF2CL <=> C2HF4CL""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2 + CF2CL <=> C2HF4CL +""", +) + +entry( + index = 311, + label = "H + C2BrF4 <=> C2HBrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2F4BR + H <=> C2HF4BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: C2F4BR + H <=> C2HF4BR +""", +) + +entry( + index = 312, + label = "CBrF2 + CHF2 <=> C2HBrF4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHF2 + CF2BR <=> C2HF4BR""", + longDesc = +""" +Training reaction from kinetics library: CF2BrCl +Original entry: CHF2 + CF2BR <=> C2HF4BR +""", +) + +entry( + index = 313, + label = "ClHO <=> H + ClO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.1e+14,'s^-1'), n=-2.09, Ea=(93690,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is HOCL <=> H + CLO""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: HOCL <=> H + CLO +""", +) + +entry( + index = 314, + label = "H + CH2Cl <=> CH3Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+25,'cm^3/(mol*s)'), n=-4.47, Ea=(3490,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CL + H <=> CH3CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL + H <=> CH3CL +""", +) + +entry( + index = 315, + label = "CH2Cl + CH2Cl <=> C2H4Cl2-2", + degeneracy = 0.5, + kinetics = Arrhenius(A=(7.84e+45,'cm^3/(mol*s)'), n=-10.21, Ea=(13150,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CL + CH2CL <=> CH2CLCH2CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL + CH2CL <=> CH2CLCH2CL +""", +) + +entry( + index = 316, + label = "CH3 + CH2Cl <=> C2H5Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.27e+40,'cm^3/(mol*s)'), n=-8.49, Ea=(10590,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CL + CH3 <=> C2H5CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CL + CH3 <=> C2H5CL +""", +) + +entry( + index = 317, + label = "H + CHCl2 <=> CH2Cl2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.8e+26,'cm^3/(mol*s)'), n=-4.82, Ea=(3810,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CHCL2 + H <=> CH2CL2""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CHCL2 + H <=> CH2CL2 +""", +) + +entry( + index = 318, + label = "CHClO <=> CHO + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.86e+29,'s^-1'), n=-5.15, Ea=(92920,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CLCHO <=> HCO + CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CLCHO <=> HCO + CL +""", +) + +entry( + index = 319, + label = "C2H5Cl <=> C2H5 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(83000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H5CL <=> C2H5 + CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H5CL <=> C2H5 + CL +""", +) + +entry( + index = 320, + label = "C2H4Cl2-2 <=> C2H4Cl-2 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.2e+15,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is CH2CLCH2CL <=> CH2CLCH2 + CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: CH2CLCH2CL <=> CH2CLCH2 + CL +""", +) + +entry( + index = 321, + label = "C2H3Cl <=> C2H3 + Cl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+38,'s^-1'), n=-7.13, Ea=(96370,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """The chemkin file reaction is C2H3CL <=> C2H3 + CL""", + longDesc = +""" +Training reaction from kinetics library: CH3Cl +Original entry: C2H3CL <=> C2H3 + CL +""", +) +