From 36abdff451d2d50593b57bebaa3999bd7de40945 Mon Sep 17 00:00:00 2001 From: NellyMitnik Date: Tue, 13 Aug 2024 15:13:05 +0300 Subject: [PATCH] added rxn 26 2ffoh h_abs --- .../2FFOH_H_Abstraction/dictionary.txt | 26 ++++- .../2FFOH_H_Abstraction/reactions.py | 47 ++++++++ input/thermo/libraries/2FFOH_thermo.py | 102 ++++++++++++++++++ 3 files changed, 174 insertions(+), 1 deletion(-) diff --git a/input/kinetics/libraries/2FFOH_H_Abstraction/dictionary.txt b/input/kinetics/libraries/2FFOH_H_Abstraction/dictionary.txt index 13e2c337fe..a0cbb5b780 100755 --- a/input/kinetics/libraries/2FFOH_H_Abstraction/dictionary.txt +++ b/input/kinetics/libraries/2FFOH_H_Abstraction/dictionary.txt @@ -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} \ No newline at end of file +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} \ No newline at end of file diff --git a/input/kinetics/libraries/2FFOH_H_Abstraction/reactions.py b/input/kinetics/libraries/2FFOH_H_Abstraction/reactions.py index 9679158fce..4a586e2318 100755 --- a/input/kinetics/libraries/2FFOH_H_Abstraction/reactions.py +++ b/input/kinetics/libraries/2FFOH_H_Abstraction/reactions.py @@ -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 +""", +) + diff --git a/input/thermo/libraries/2FFOH_thermo.py b/input/thermo/libraries/2FFOH_thermo.py index 3cf2db79d5..1eb753214f 100755 --- a/input/thermo/libraries/2FFOH_thermo.py +++ b/input/thermo/libraries/2FFOH_thermo.py @@ -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 +""", ) \ No newline at end of file