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added rxn 26 2ffoh h_abs
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@NellyMitnik
NellyMitnik committed Aug 13, 2024
1 parent 780d9f6 commit 36abdff
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26 changes: 25 additions & 1 deletion input/kinetics/libraries/2FFOH_H_Abstraction/dictionary.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -249,4 +249,28 @@ mathane
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}

But-2-yn-1-yl_radical
multiplicity 2
1 C u0 p0 c0 {2,D} {5,S} {6,S}
2 C u0 p0 c0 {1,D} {3,D}
3 C u1 p0 c0 {2,D} {4,S}
4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {1,S}
7 H u0 p0 c0 {4,S}
8 H u0 p0 c0 {4,S}
9 H u0 p0 c0 {4,S}

buta-1,2-diene
1 C u0 p0 c0 {2,D} {5,S} {6,S}
2 C u0 p0 c0 {1,D} {3,D}
3 C u0 p0 c0 {2,D} {4,S} {7,S}
4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {1,S}
7 H u0 p0 c0 {3,S}
8 H u0 p0 c0 {4,S}
9 H u0 p0 c0 {4,S}
10 H u0 p0 c0 {4,S}
47 changes: 47 additions & 0 deletions input/kinetics/libraries/2FFOH_H_Abstraction/reactions.py
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Expand Up @@ -744,6 +744,53 @@
""",
)

entry(
index = 18,
label = "But-2-yn-1-yl_radical + 2FFOH <=> buta-1,2-diene + P2",
degeneracy = 1.0,
kinetics = Arrhenius(A=(3.72695e-09,'cm^3/(mol*s)'), n=5.22517, Ea=(34.3294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
longDesc =
"""
RXN 26
TS method summary for TS0 in r1 + furfuryl <=> p1 + P2:
Methods that successfully generated a TS guess:
user guess 0,autotst,autotst,autotst,autotst,
The method that generated the best TS guess and its output used for the optimization: autotst
TS external symmetry: 1, TS optical isomers: 2
Optimized TS geometry:
O -2.11445900 0.38651300 -0.51032200
O -0.50329500 -1.10952200 -2.19324400
C -0.35274400 -1.21315500 -0.80782100
C 2.76546300 -0.10787200 -1.57916000
C -1.44781800 -0.69648200 0.00496800
C -1.92816100 -0.97682800 1.25529700
C -2.95501700 -0.01799100 1.52107400
C -3.03113100 0.77942300 0.42452400
C 1.95068600 1.64348900 1.76801300
C 1.92318200 0.20244600 -0.39110500
C 1.98450900 0.92482400 0.65456900
H -0.05679300 -2.22707700 -0.54393000
H 0.71566000 -0.51371000 -0.49292500
H 3.64535000 0.54054800 -1.62104400
H 2.19495300 0.01527100 -2.50363100
H 3.10783900 -1.14754300 -1.55355200
H -1.59402300 -1.77283100 1.90115900
H -3.56084800 0.05991500 2.40978600
H -3.65021100 1.61654300 0.15147700
H 1.55123600 2.65240600 1.77707400
H 2.33791600 1.25406900 2.70399200
H -0.98239000 -0.29243800 -2.37519900
1D rotors:
* Invalidated! pivots: [2, 3], dihedral: [22, 2, 3, 5], invalidation reason: Two consecutive points are inconsistent by more than 5.35 kJ/molTwo consecutive points are inconsistent by more than 5.35 kJ/mol
pivots: [3, 5], dihedral: [2, 3, 5, 1], rotor symmetry: 1, max scan energy: 24.68 kJ/mol
pivots: [4, 10], dihedral: [14, 4, 10, 11], rotor symmetry: 3, max scan energy: 2.05 kJ/mol
""",
)




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102 changes: 102 additions & 0 deletions input/thermo/libraries/2FFOH_thermo.py
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Original file line number Diff line number Diff line change
Expand Up @@ -22267,4 +22267,106 @@
H -0.64835000 0.73598100 -0.72208600
H 1.41007400 0.41178000 0.10800700
""",
)

entry(
index = 352,
label = "P396",
molecule =
"""
multiplicity 2
1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
2 C u0 p0 c0 {4,D} {8,S} {9,S}
3 C u1 p0 c0 {1,S} {4,D}
4 C u0 p0 c0 {2,D} {3,D}
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}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.66992,0.0310786,-5.82074e-05,1.03855e-07,-7.19554e-11,35408.4,10.7347], Tmin=(10,'K'), Tmax=(493.95,'K')),
NASAPolynomial(coeffs=[2.91404,0.0270516,-1.51608e-05,4.16312e-09,-4.47808e-13,35606.8,15.1014], Tmin=(493.95,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (294.391,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (207.862,'J/(mol*K)'),
),
shortDesc = """""",
longDesc =
"""
Bond corrections: {'C-C': 1, 'C=C': 2, 'C-H': 5}
1D rotors:
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 7], invalidation reason:
* Invalidated! pivots: [1, 2], dihedral: [5, 1, 2, 3], invalidation reason: not a torsional mode (angles = 121.02, 179.89 degrees)


External symmetry: 1, optical isomers: 1

Geometry:
C 2.23386200 0.14283800 -0.18808000
C 0.87332400 0.05964900 -0.07328200
C -0.34454300 -0.01247700 0.02962600
C -1.78975800 -0.11276100 0.15077300
H 2.87163300 0.10244500 0.68694900
H 2.70696000 0.25132400 -1.15682500
H -2.13840200 0.30024900 1.10248300
H -2.11840200 -1.15756700 0.10522200
H -2.29467500 0.42630800 -0.65686100
""",
)

entry(
index = 353,
label = "P397",
molecule =
"""
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 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}
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[3.85566,0.0108044,5.0409e-05,-9.45832e-08,5.41786e-11,17930.9,8.31328], Tmin=(10,'K'), Tmax=(453.343,'K')),
NASAPolynomial(coeffs=[1.54733,0.0311714,-1.69804e-05,4.51622e-09,-4.70423e-13,18140.2,17.6235], Tmin=(453.343,'K'), Tmax=(3000,'K')),
],
Tmin = (10,'K'),
Tmax = (3000,'K'),
E0 = (149.054,'kJ/mol'),
Cp0 = (33.2579,'J/(mol*K)'),
CpInf = (228.648,'J/(mol*K)'),
),
shortDesc = """""",
longDesc =
"""
Bond corrections: {'C-C': 1, 'C=C': 2, 'C-H': 6}
1D rotors:
pivots: [3, 4], dihedral: [2, 3, 4, 8], rotor symmetry: 3, max scan energy: 6.50 kJ/mol


External symmetry: 1, optical isomers: 1

Geometry:
C 2.09627600 -0.02971100 -0.21018300
C 0.86432300 -0.08007500 0.21395600
C -0.36917100 -0.12963900 0.63480300
C -1.58766500 0.10868700 -0.22280800
H 2.66598700 0.89490500 -0.19009800
H 2.59954100 -0.91094500 -0.59752900
H -0.54354400 -0.36015700 1.68496200
H -2.23991900 -0.77085600 -0.22347900
H -1.30910900 0.33101800 -1.25367100
H -2.17671900 0.94677300 0.16404800
""",
)

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