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Added non-R-add training reactions from kislovB library.
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@zjburas
zjburas committed Nov 28, 2017
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144 changes: 144 additions & 0 deletions input/kinetics/families/H_Abstraction/training/dictionary.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -2249,3 +2249,147 @@ multiplicity 2
8 H u0 p0 c0 {3,S}
9 H u0 p0 c0 {3,S}

C7H8
1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
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 *2 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 {4,S}

C7H7
multiplicity 2
1 C u0 p0 c0 {2,B} {3,B} {7,S}
2 C u0 p0 c0 {1,B} {4,B} {8,S}
3 C u0 p0 c0 {1,B} {6,B} {12,S}
4 C u0 p0 c0 {2,B} {5,B} {9,S}
5 C u0 p0 c0 {4,B} {6,B} {10,S}
6 C u0 p0 c0 {3,B} {5,B} {11,S}
7 *3 C u1 p0 c0 {1,S} {13,S} {14,S}
8 H u0 p0 c0 {2,S}
9 H u0 p0 c0 {4,S}
10 H u0 p0 c0 {5,S}
11 H u0 p0 c0 {6,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {7,S}
14 H u0 p0 c0 {7,S}

C7H8-2
1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
2 C u0 p0 c0 {1,S} {3,B} {4,B}
3 *1 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 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {1,S}
10 H u0 p0 c0 {1,S}
11 *2 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 {4,S}

C7H7-2
multiplicity 2
1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
2 C u0 p0 c0 {1,S} {3,B} {7,B}
3 C u0 p0 c0 {2,B} {4,B} {13,S}
4 C u0 p0 c0 {3,B} {5,B} {12,S}
5 C u0 p0 c0 {4,B} {6,B} {11,S}
6 C u0 p0 c0 {5,B} {7,B} {14,S}
7 *3 C u1 p0 c0 {2,B} {6,B}
8 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 {5,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {6,S}

C9H8
1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S}
2 C u0 p0 c0 {1,S} {3,B} {4,B}
3 *1 C u0 p0 c0 {2,B} {5,B} {12,S}
4 C u0 p0 c0 {2,B} {7,B} {16,S}
5 C u0 p0 c0 {3,B} {6,B} {13,S}
6 C u0 p0 c0 {5,B} {7,B} {14,S}
7 C u0 p0 c0 {4,B} {6,B} {15,S}
8 C u0 p0 c0 {1,S} {9,T}
9 C u0 p0 c0 {8,T} {17,S}
10 H u0 p0 c0 {1,S}
11 H u0 p0 c0 {1,S}
12 *2 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {6,S}
15 H u0 p0 c0 {7,S}
16 H u0 p0 c0 {4,S}
17 H u0 p0 c0 {9,S}

C9H7
multiplicity 2
1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S}
2 C u0 p0 c0 {1,S} {3,B} {7,B}
3 C u0 p0 c0 {2,B} {4,B} {14,S}
4 C u0 p0 c0 {3,B} {5,B} {13,S}
5 C u0 p0 c0 {4,B} {6,B} {12,S}
6 C u0 p0 c0 {5,B} {7,B} {15,S}
7 *3 C u1 p0 c0 {2,B} {6,B}
8 C u0 p0 c0 {1,S} {9,T}
9 C u0 p0 c0 {8,T} {16,S}
10 H u0 p0 c0 {1,S}
11 H u0 p0 c0 {1,S}
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {3,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {9,S}

C9H8-2
1 C u0 p0 c0 {2,B} {3,B} {7,S}
2 *1 C u0 p0 c0 {1,B} {4,B} {10,S}
3 C u0 p0 c0 {1,B} {6,B} {14,S}
4 C u0 p0 c0 {2,B} {5,B} {11,S}
5 C u0 p0 c0 {4,B} {6,B} {12,S}
6 C u0 p0 c0 {3,B} {5,B} {13,S}
7 C u0 p0 c0 {1,S} {9,D} {15,S}
8 C u0 p0 c0 {9,D} {16,S} {17,S}
9 C u0 p0 c0 {7,D} {8,D}
10 *2 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {6,S}
14 H u0 p0 c0 {3,S}
15 H u0 p0 c0 {7,S}
16 H u0 p0 c0 {8,S}
17 H u0 p0 c0 {8,S}

C9H7-2
multiplicity 2
1 C u0 p0 c0 {2,B} {5,S} {8,B}
2 C u0 p0 c0 {1,B} {3,B} {12,S}
3 C u0 p0 c0 {2,B} {4,B} {11,S}
4 C u0 p0 c0 {3,B} {6,B} {10,S}
5 C u0 p0 c0 {1,S} {9,D} {14,S}
6 C u0 p0 c0 {4,B} {8,B} {13,S}
7 C u0 p0 c0 {9,D} {15,S} {16,S}
8 *3 C u1 p0 c0 {1,B} {6,B}
9 C u0 p0 c0 {5,D} {7,D}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {2,S}
13 H u0 p0 c0 {6,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {7,S}
16 H u0 p0 c0 {7,S}

92 changes: 92 additions & 0 deletions input/kinetics/families/H_Abstraction/training/reactions.py
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Original file line number Diff line number Diff line change
Expand Up @@ -3024,3 +3024,95 @@
""",
)



entry(
index = 1240,
label = "C6H6 + CH3_p23 <=> CH4b + C6H5",
degeneracy = 1.0,
kinetics = Arrhenius(
A = (5151, 'cm^3/(mol*s)'),
n = 2.896,
Ea = (15.308, 'kcal/mol'),
T0 = (1, 'K'),
),
rank = 3,
shortDesc = u"""Training reaction from kinetics library: kislovB""",
longDesc =
u"""
Taken from entry: benzene_1 + methyl_7 <=> phenyl_16 + CH4_26
""",
)

entry(
index = 1241,
label = "C7H8 + H <=> H2 + C7H7",
degeneracy = 1.0,
kinetics = Arrhenius(
A = (1.152e+06, 'cm^3/(mol*s)'),
n = 1.985,
Ea = (6.175, 'kcal/mol'),
T0 = (1, 'K'),
),
rank = 3,
shortDesc = u"""Training reaction from kinetics library: kislovB""",
longDesc =
u"""
Taken from entry: C7H8_17 + H_15 <=> C7H7_10 + H2_23
""",
)

entry(
index = 1242,
label = "C7H8-2 + H <=> H2 + C7H7-2",
degeneracy = 1.0,
kinetics = Arrhenius(
A = (1.738e+07, 'cm^3/(mol*s)'),
n = 1.889,
Ea = (15.461, 'kcal/mol'),
T0 = (1, 'K'),
),
rank = 3,
shortDesc = u"""Training reaction from kinetics library: kislovB""",
longDesc =
u"""
Taken from entry: C7H8_17 + H_15 <=> C7H7_11 + H2_23
""",
)

entry(
index = 1243,
label = "C9H8 + H <=> H2 + C9H7",
degeneracy = 1.0,
kinetics = Arrhenius(
A = (5.54e+07, 'cm^3/(mol*s)'),
n = 1.901,
Ea = (15.418, 'kcal/mol'),
T0 = (1, 'K'),
),
rank = 3,
shortDesc = u"""Training reaction from kinetics library: kislovB""",
longDesc =
u"""
Taken from entry: C9H8_20 + H_15 <=> C9H7_18 + H2_23
""",
)

entry(
index = 1244,
label = "C9H8-2 + H <=> H2 + C9H7-2",
degeneracy = 1.0,
kinetics = Arrhenius(
A = (6.725e+07, 'cm^3/(mol*s)'),
n = 1.892,
Ea = (16.619, 'kcal/mol'),
T0 = (1, 'K'),
),
rank = 3,
shortDesc = u"""Training reaction from kinetics library: kislovB""",
longDesc =
u"""
Taken from entry: C9H8_21 + H_15 <=> C9H7_22 + H2_23
""",
)

90 changes: 90 additions & 0 deletions input/kinetics/families/R_Recombination/training/dictionary.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -711,3 +711,93 @@ multiplicity 2
18 H u0 p0 c0 {10,S}
19 H u0 p0 c0 {10,S}

C6H5
multiplicity 2
1 C u0 p0 c0 {2,B} {3,B} {8,S}
2 C u0 p0 c0 {1,B} {4,B} {7,S}
3 C u0 p0 c0 {1,B} {5,B} {9,S}
4 C u0 p0 c0 {2,B} {6,B} {10,S}
5 C u0 p0 c0 {3,B} {6,B} {11,S}
6 * C u1 p0 c0 {4,B} {5,B}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {3,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {5,S}

C9H8
1 *2 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S}
2 *1 C u0 p0 c0 {1,S} {3,B} {4,B}
3 C u0 p0 c0 {2,B} {6,B} {15,S}
4 C u0 p0 c0 {2,B} {7,B} {16,S}
5 C u0 p0 c0 {6,B} {7,B} {13,S}
6 C u0 p0 c0 {3,B} {5,B} {12,S}
7 C u0 p0 c0 {4,B} {5,B} {14,S}
8 C u0 p0 c0 {1,S} {9,T}
9 C u0 p0 c0 {8,T} {17,S}
10 H u0 p0 c0 {1,S}
11 H u0 p0 c0 {1,S}
12 H u0 p0 c0 {6,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {7,S}
15 H u0 p0 c0 {3,S}
16 H u0 p0 c0 {4,S}
17 H u0 p0 c0 {9,S}

C9H8-2
1 *1 C u0 p0 c0 {2,B} {3,B} {7,S}
2 C u0 p0 c0 {1,B} {5,B} {13,S}
3 C u0 p0 c0 {1,B} {6,B} {14,S}
4 C u0 p0 c0 {5,B} {6,B} {11,S}
5 C u0 p0 c0 {2,B} {4,B} {10,S}
6 C u0 p0 c0 {3,B} {4,B} {12,S}
7 *2 C u0 p0 c0 {1,S} {9,D} {15,S}
8 C u0 p0 c0 {9,D} {16,S} {17,S}
9 C u0 p0 c0 {7,D} {8,D}
10 H u0 p0 c0 {5,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {6,S}
13 H u0 p0 c0 {2,S}
14 H u0 p0 c0 {3,S}
15 H u0 p0 c0 {7,S}
16 H u0 p0 c0 {8,S}
17 H u0 p0 c0 {8,S}

C9H7
multiplicity 2
1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S}
2 C u0 p0 c0 {1,S} {3,B} {4,B}
3 C u0 p0 c0 {2,B} {5,B} {8,S}
4 C u0 p0 c0 {2,B} {6,B} {12,S}
5 C u0 p0 c0 {3,B} {7,B} {15,S}
6 C u0 p0 c0 {4,B} {7,B} {13,S}
7 C u0 p0 c0 {5,B} {6,B} {14,S}
8 C u0 p0 c0 {3,S} {9,D} {16,S}
9 * C u1 p0 c0 {1,S} {8,D}
10 H u0 p0 c0 {1,S}
11 H u0 p0 c0 {1,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {6,S}
14 H u0 p0 c0 {7,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {8,S}

C9H8-3
1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
2 C u0 p0 c0 {1,S} {3,B} {5,B}
3 C u0 p0 c0 {2,B} {6,S} {7,B}
4 *1 C u0 p0 c0 {1,S} {6,D} {12,S}
5 C u0 p0 c0 {2,B} {8,B} {13,S}
6 C u0 p0 c0 {3,S} {4,D} {17,S}
7 C u0 p0 c0 {3,B} {9,B} {16,S}
8 C u0 p0 c0 {5,B} {9,B} {14,S}
9 C u0 p0 c0 {7,B} {8,B} {15,S}
10 H u0 p0 c0 {1,S}
11 H u0 p0 c0 {1,S}
12 *2 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {8,S}
15 H u0 p0 c0 {9,S}
16 H u0 p0 c0 {7,S}
17 H u0 p0 c0 {6,S}

41 changes: 41 additions & 0 deletions input/kinetics/families/R_Recombination/training/reactions.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -561,3 +561,44 @@
""",
)



entry(
index = 36,
label = "C6H5 + C3H3 <=> C9H8",
degeneracy = 1.0,
kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')),
rank = 3,
shortDesc = u"""Training reaction from kinetics library: kislovB""",
longDesc =
u"""
Taken from entry: phenyl_16 + C3H3_9 <=> C9H8_20
""",
)

entry(
index = 37,
label = "C6H5 + C3H3-2 <=> C9H8-2",
degeneracy = 1.0,
kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')),
rank = 3,
shortDesc = u"""Training reaction from kinetics library: kislovB""",
longDesc =
u"""
Taken from entry: phenyl_16 + C3H3_9 <=> C9H8_21
""",
)

entry(
index = 38,
label = "C9H7 + H <=> C9H8-3",
degeneracy = 1.0,
kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')),
rank = 3,
shortDesc = u"""Training reaction from kinetics library: kislovB""",
longDesc =
u"""
Taken from entry: C9H7_19 + H_15 <=> indene_25
""",
)

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