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Aromatics libraries #222

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merged 20 commits into from
Nov 17, 2017
Merged

Aromatics libraries #222

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00d3460
Corrected rxn 6 in Fulvene_H library, the product of which referred to
zjburas Nov 14, 2017
0be4dfa
Fixed a mistake in the adjacency list of one of the species in the C3…
zjburas Nov 14, 2017
5b3db12
Fixed mislabeled product in C10H11 library
zjburas Nov 14, 2017
2e8bf8a
Fixed adjacency list for INDENYL_ADD4 in C10H11 kinetic library
zjburas Nov 14, 2017
c1de690
Removed parentheses in species names from kislovB library, otherwise …
zjburas Nov 14, 2017
5db5759
Created kinetic library for phenyl radical + propene PES based on 2012
zjburas Nov 14, 2017
03b68e6
Created kinetic library, biCPD_H_shift, for sigmatropic 1,5-H shifts on
zjburas Nov 14, 2017
752a9ba
Created kinetic library, 2015_Buras_C2H3_C4H6_highP, for vinyl radical +
zjburas Nov 14, 2017
f50d2fb
Created kinetic library, 2017_Mebel_C6H5_C4H4_highP, for phenyl radical
zjburas Nov 14, 2017
f4a8333
Created kinetic library, 2016_Mebel_C9H9_highP, for C9H9 PES calculated
zjburas Nov 14, 2017
10a57ab
Created kinetic library, 2016_Mebel_Indene_CH3_highP, for methylation of
zjburas Nov 14, 2017
ba9c43f
Created kinetic library, 2005_Ismail_C6H5_C4H6_highP, for phenyl radical
zjburas Nov 14, 2017
f5b287c
Created kinetic library, 2016_Mebel_C10H9_highP, for C10H9 PES
zjburas Nov 14, 2017
c7fefc1
Created kinetic library, 2012_Matsugi_C3H3_C7H7_highP, for benzyl +
zjburas Nov 14, 2017
27cdf87
Created new kinetic library, phenyl_diacetylene_effective, for effective
zjburas Nov 14, 2017
a6b7a03
Created kinetic library, 2017_Mebel_C6H4C2H_C2H2_highP, for part of
zjburas Nov 14, 2017
51a513f
Created kinetic library, 2017_Mebel_C6H5C2H2_C2H2_highP, for part of
zjburas Nov 14, 2017
9e028ee
Created kinetic library, 2017_Mebel_C6H5_C2H2_highP, for phenyl radical
zjburas Nov 14, 2017
ccc265e
Created kinetic library, 2009_Sharma_C5H5_CH3_highP, for CPD'yl + CH3
zjburas Nov 14, 2017
2581df0
Remove unhelpful long descriptions in kinetics libraries
mliu49 Nov 17, 2017
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53 changes: 0 additions & 53 deletions input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -13,142 +13,90 @@
label = "I <=> II",
degeneracy = 1,
kinetics = Arrhenius(A=(2.309e+10, 's^-1'), n=0.360, Ea=(34.586, 'kcal/mol'), T0=(1, 'K')),
longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
index = 2,
label = "II <=> III",
degeneracy = 1,
kinetics = Arrhenius(A=(5.000e+11, 's^-1'), n=0.056, Ea=(29.257, 'kcal/mol'), T0=(1, 'K')),
longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
index = 3,
label = "II <=> A",
degeneracy = 1,
kinetics = Arrhenius(A=(1.162e+12, 's^-1'), n=-0.046, Ea=(38.474, 'kcal/mol'), T0=(1, 'K')),
longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
index = 4,
label = "A <=> IV",
degeneracy = 1,
kinetics = Arrhenius(A=(8.067e+10, 's^-1'), n=0.649, Ea=(8.03, 'kcal/mol'), T0=(1, 'K')),
longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
index = 5,
label = "II <=> VIII",
degeneracy = 1,
kinetics = Arrhenius(A=(2.084e+09, 's^-1'), n=0.809, Ea=(39.151, 'kcal/mol'), T0=(1, 'K')),
longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
index = 6,
label = "IV <=> VI",
degeneracy = 1,
kinetics = Arrhenius(A=(2.676e+10, 's^-1'), n=1.256, Ea=(85.885, 'kcal/mol'), T0=(1, 'K')),
longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
index = 7,
label = "B <=> IX",
degeneracy = 1,
kinetics = Arrhenius(A=(1.45e+12, 's^-1'), n=0.194, Ea=(32.274, 'kcal/mol'), T0=(1, 'K')),
longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
index = 8,
label = "V <=> VI",
degeneracy = 1,
kinetics = Arrhenius(A=(1.55e+11, 's^-1'), n=-0.049, Ea=(30.306, 'kcal/mol'), T0=(1, 'K')),
longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
index = 9,
label = "IX <=> VII",
degeneracy = 1,
kinetics = Arrhenius(A=(1.454e+12, 's^-1'), n=0.178, Ea=(0.205, 'kcal/mol'), T0=(1, 'K')),
longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
index = 10,
label = "VIII <=> IX",
degeneracy = 1,
kinetics = Arrhenius(A=(2.655e+13, 's^-1'), n=-0.215, Ea=(51.959, 'kcal/mol'), T0=(1, 'K')),
longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
index = 11,
label = "VIII <=> X",
degeneracy = 1,
kinetics = Arrhenius(A=(3.180e+12, 's^-1'), n=-0.304, Ea=(37.327, 'kcal/mol'), T0=(1, 'K')),
longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
index = 12,
label = "X <=> IX",
degeneracy = 1,
kinetics = Arrhenius(A=(1.865e+11, 's^-1'), n=0.577, Ea=(29.169, 'kcal/mol'), T0=(1, 'K')),
longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
index = 13,
label = "X <=> XI",
degeneracy = 1,
kinetics = Arrhenius(A=(3.355e+12, 's^-1'), n=0.294, Ea=(35.954, 'kcal/mol'), T0=(1, 'K')),
longDesc =
u"""
Originally from reaction library: Unclassified
""",
)

entry(
Expand All @@ -164,7 +112,6 @@
),
longDesc =
u"""
Originally from reaction library: Unclassified
CBS-QB3 calculated
""",
)
Expand Down
153 changes: 153 additions & 0 deletions input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/dictionary.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,153 @@
R4
multiplicity 2
1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S}
2 C u0 p0 c0 {1,S} {4,D} {8,S}
3 C u0 p0 c0 {1,S} {5,D} {9,S}
4 C u0 p0 c0 {2,D} {5,S} {10,S}
5 C u0 p0 c0 {3,D} {4,S} {11,S}
6 C u1 p0 c0 {1,S} {12,S} {13,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 {5,S}
12 H u0 p0 c0 {6,S}
13 H u0 p0 c0 {6,S}

R1
multiplicity 2
1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
2 C u0 p0 c0 {1,S} {4,D} {6,S}
3 C u0 p0 c0 {1,S} {5,D} {9,S}
4 C u0 p0 c0 {2,D} {5,S} {11,S}
5 C u0 p0 c0 {3,D} {4,S} {10,S}
6 C u1 p0 c0 {2,S} {12,S} {13,S}
7 H u0 p0 c0 {1,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {3,S}
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 {6,S}

R2
multiplicity 2
1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
2 C u1 p0 c0 {1,S} {3,S} {4,S}
3 C u0 p0 c0 {2,S} {5,D} {10,S}
4 C u0 p0 c0 {2,S} {6,D} {13,S}
5 C u0 p0 c0 {3,D} {6,S} {11,S}
6 C u0 p0 c0 {4,D} {5,S} {12,S}
7 H u0 p0 c0 {1,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {1,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {5,S}
12 H u0 p0 c0 {6,S}
13 H u0 p0 c0 {4,S}

c-C5H5
multiplicity 2
1 C u1 p0 c0 {2,S} {5,S} {6,S}
2 C u0 p0 c0 {1,S} {3,D} {7,S}
3 C u0 p0 c0 {2,D} {4,S} {8,S}
4 C u0 p0 c0 {3,S} {5,D} {9,S}
5 C u0 p0 c0 {1,S} {4,D} {10,S}
6 H u0 p0 c0 {1,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {3,S}
9 H u0 p0 c0 {4,S}
10 H u0 p0 c0 {5,S}

H
multiplicity 2
1 H u1 p0 c0

R3
multiplicity 2
1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S}
2 C u0 p0 c0 {3,D} {5,S} {6,S}
3 C u0 p0 c0 {1,S} {2,D} {9,S}
4 C u0 p0 c0 {1,S} {5,D} {10,S}
5 C u0 p0 c0 {2,S} {4,D} {11,S}
6 C u1 p0 c0 {2,S} {12,S} {13,S}
7 H u0 p0 c0 {1,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}
12 H u0 p0 c0 {6,S}
13 H u0 p0 c0 {6,S}

CH3
multiplicity 2
1 C u1 p0 c0 {2,S} {3,S} {4,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}

C5H5CH3-5
1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S}
2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
3 C u0 p0 c0 {1,S} {5,D} {11,S}
4 C u0 p0 c0 {1,S} {6,D} {12,S}
5 C u0 p0 c0 {3,D} {6,S} {13,S}
6 C u0 p0 c0 {4,D} {5,S} {14,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 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {6,S}

C5H5CH3-1
1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S}
2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S}
3 C u0 p0 c0 {1,S} {2,S} {5,D}
4 C u0 p0 c0 {1,S} {6,D} {12,S}
5 C u0 p0 c0 {3,D} {6,S} {13,S}
6 C u0 p0 c0 {4,D} {5,S} {14,S}
7 H u0 p0 c0 {1,S}
8 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 {2,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {6,S}

C5H5CH3-2
1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S}
2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S}
3 C u0 p0 c0 {2,S} {4,D} {6,S}
4 C u0 p0 c0 {1,S} {3,D} {12,S}
5 C u0 p0 c0 {1,S} {6,D} {13,S}
6 C u0 p0 c0 {3,S} {5,D} {14,S}
7 H u0 p0 c0 {1,S}
8 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 {2,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {6,S}

fulvene
1 C u0 p0 c0 {2,D} {7,S} {8,S}
2 C u0 p0 c0 {1,D} {3,S} {6,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 {2,S} {5,D} {12,S}
7 H u0 p0 c0 {1,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}
12 H u0 p0 c0 {6,S}

H2
1 H u0 p0 c0 {2,S}
2 H u0 p0 c0 {1,S}
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