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Cyclic database improvements #92

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Merged
connie merged 9 commits into from
Feb 28, 2016
Merged

Cyclic database improvements #92

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aafb956
Diels_alder_addition: ban the benzyl radical isomers from reacting
connie Jan 14, 2016
be83ce7
Update polycyclic groups in thermo database
connie Feb 23, 2016
7aa6f2e
Add Aromatic and Benzene groups to ring thermo groups with zero value.
connie Feb 28, 2016
f7f7e19
Add ranks to some thermo cyclic groups.
connie Feb 28, 2016
6a9de3d
Training reactions from vinylCPD_H library
connie Feb 28, 2016
915c69f
Training reactions from C3 kinetics library
connie Feb 28, 2016
f7c02b2
Training reactions from C10H11 kinetics library
connie Feb 28, 2016
6a96f13
Training reactions from Fulvene_H kinetics library
connie Feb 28, 2016
3c5c4cd
Training reactions from naphthalene_H kinetics library
connie Feb 28, 2016
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28 changes: 28 additions & 0 deletions input/kinetics/families/Diels_alder_addition/groups.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1706,3 +1706,31 @@

""",
)

forbidden(
label= 'benzyl_isomer1',
group=
"""
1 C 0 {2,D}
2 C 0 {1,D} {3,S} {7,S}
3 C 0 {2,S} {4,D}
4 C 0 {3,D} {5,S}
5 C 1 {4,S} {6,S}
6 C 0 {5,S} {7,D}
7 C 0 {2,S} {6,D}
"""
)

forbidden(
label= 'benzyl_isomer2',
group=
"""
1 C 0 {2,D}
2 C 0 {1,D} {3,S} {7,S}
3 C 1 {2,S} {4,S}
4 C 0 {3,S} {5,D}
5 C 0 {4,D} {6,S}
6 C 0 {5,S} {7,D}
7 C 0 {2,S} {6,D}
"""
)
114 changes: 114 additions & 0 deletions input/kinetics/families/H_shift_cyclopentadiene/training/dictionary.txt
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Original file line number Diff line number Diff line change
@@ -0,0 +1,114 @@
C9H8-2
1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
2 *1 C u0 p0 c0 {1,S} {3,D} {5,S}
3 *5 C u0 p0 c0 {2,D} {6,S} {7,S}
4 *3 C u0 p0 c0 {1,S} {6,D} {12,S}
5 C u0 p0 c0 {2,S} {8,D} {13,S}
6 *4 C u0 p0 c0 {3,S} {4,D} {14,S}
7 C u0 p0 c0 {3,S} {9,D} {15,S}
8 C u0 p0 c0 {5,D} {9,S} {17,S}
9 C u0 p0 c0 {7,D} {8,S} {16,S}
10 *6 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 {5,S}
14 H u0 p0 c0 {6,S}
15 H u0 p0 c0 {7,S}
16 H u0 p0 c0 {9,S}
17 H u0 p0 c0 {8,S}

C7H9
multiplicity 2
1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S}
2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S}
3 *2 C u0 p0 c0 {1,S} {5,D} {11,S}
4 *5 C u0 p0 c0 {1,S} {6,D} {12,S}
5 *3 C u0 p0 c0 {3,D} {6,S} {13,S}
6 *4 C u0 p0 c0 {4,D} {5,S} {14,S}
7 C u1 p0 c0 {2,S} {15,S} {16,S}
8 *6 H u0 p0 c0 {1,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}
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 {7,S}

C7H9-4
multiplicity 2
1 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S}
2 *2 C u0 p0 c0 {4,S} {5,S} {8,S} {11,S}
3 *5 C u0 p0 c0 {1,S} {4,D} {6,S}
4 *1 C u0 p0 c0 {2,S} {3,D} {12,S}
5 *3 C u0 p0 c0 {2,S} {6,D} {13,S}
6 *4 C u0 p0 c0 {3,S} {5,D} {14,S}
7 C u1 p0 c0 {1,S} {15,S} {16,S}
8 *6 H u0 p0 c0 {2,S}
9 H u0 p0 c0 {1,S}
10 H u0 p0 c0 {1,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {4,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 {7,S}

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

C7H9-3
multiplicity 2
1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S}
2 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S}
3 *5 C u0 p0 c0 {1,S} {2,S} {5,D}
4 *2 C u0 p0 c0 {1,S} {6,D} {12,S}
5 *4 C u0 p0 c0 {3,D} {6,S} {13,S}
6 *3 C u0 p0 c0 {4,D} {5,S} {14,S}
7 C u1 p0 c0 {2,S} {15,S} {16,S}
8 *6 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {1,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {4,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 {7,S}

C7H9-2
multiplicity 2
1 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {11,S}
2 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S}
3 *1 C u0 p0 c0 {1,S} {2,S} {5,D}
4 *3 C u0 p0 c0 {1,S} {6,D} {12,S}
5 *5 C u0 p0 c0 {3,D} {6,S} {13,S}
6 *4 C u0 p0 c0 {4,D} {5,S} {14,S}
7 C u1 p0 c0 {2,S} {15,S} {16,S}
8 *6 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {1,S}
12 H u0 p0 c0 {4,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 {7,S}

43 changes: 43 additions & 0 deletions input/kinetics/families/H_shift_cyclopentadiene/training/reactions.py
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Original file line number Diff line number Diff line change
Expand Up @@ -7,3 +7,46 @@
Put kinetic parameters for reactions to use as a training set for fitting
group additivity values in this file.
"""


entry(
index = 1,
label = "C7H9 <=> C7H9-2",
degeneracy = 1,
kinetics = Arrhenius(A=(4.39e+07, 's^-1'), n=1.58, Ea=(21.7, 'kcal/mol'), T0=(1, 'K')),
rank = 3,
shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""",
longDesc =
u"""
Taken from entry: addB <=> product21
""",
)

entry(
index = 2,
label = "C7H9-3 <=> C7H9-4",
degeneracy = 1,
kinetics = Arrhenius(A=(5.06e+07, 's^-1'), n=1.74, Ea=(24.3, 'kcal/mol'), T0=(1, 'K')),
rank = 3,
shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""",
longDesc =
u"""
Taken from entry: product21 <=> product22
""",
)



entry(
index = 3,
label = "C9H8 <=> C9H8-2",
degeneracy = 1,
kinetics = Arrhenius(A=(5.2e+09, 's^-1'), n=0.96, Ea=(6.8, 'kcal/mol'), T0=(1, 'K')),
rank = 3,
shortDesc = u"""Training reaction from kinetics library: C10H11""",
longDesc =
u"""
Taken from entry: pdt22 <=> INDENE
""",
)

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