added kinetic entry from xmr_2036 in T3

ReactionMechanismGenerator · Nov 27, 2023 · afb29e5 · afb29e5
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diff --git a/input/kinetics/libraries/2BF_kinetics/dictionary.txt b/input/kinetics/libraries/2BF_kinetics/dictionary.txt
@@ -701,3 +701,62 @@ P2_21
 20 H u0 p0 c0 {8,S}
 21 H u0 p0 c0 {9,S}
 
+R1_44
+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}
+
+R2_44
+1  O u0 p2 c0 {6,S} {9,S}
+2  C u0 p0 c0 {3,S} {4,S} {12,S} {13,S}
+3  C u0 p0 c0 {2,S} {5,S} {10,S} {11,S}
+4  C u0 p0 c0 {2,S} {6,S} {14,S} {15,S}
+5  C u0 p0 c0 {3,S} {16,S} {17,S} {18,S}
+6  C u0 p0 c0 {1,S} {4,S} {7,D}
+7  C u0 p0 c0 {6,D} {8,S} {19,S}
+8  C u0 p0 c0 {7,S} {9,D} {20,S}
+9  C u0 p0 c0 {1,S} {8,D} {21,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {5,S}
+18 H u0 p0 c0 {5,S}
+19 H u0 p0 c0 {7,S}
+20 H u0 p0 c0 {8,S}
+21 H u0 p0 c0 {9,S}
+
+P1_44
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+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}
+
+P2_44
+multiplicity 2
+1  O u0 p2 c0 {5,S} {8,S}
+2  C u0 p0 c0 {3,S} {4,S} {10,S} {11,S}
+3  C u0 p0 c0 {2,S} {5,S} {14,S} {15,S}
+4  C u0 p0 c0 {2,S} {9,S} {12,S} {13,S}
+5  C u0 p0 c0 {1,S} {3,S} {6,D}
+6  C u0 p0 c0 {5,D} {7,S} {16,S}
+7  C u0 p0 c0 {6,S} {8,D} {17,S}
+8  C u0 p0 c0 {1,S} {7,D} {20,S}
+9  C u1 p0 c0 {4,S} {18,S} {19,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 {4,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {8,S}
diff --git a/input/kinetics/libraries/2BF_kinetics/reactions.py b/input/kinetics/libraries/2BF_kinetics/reactions.py
@@ -677,4 +677,54 @@
 """,
 )
 
+entry(
+    index = 14,
+    label = "R1_44 + R2_44 <=> P1_44 + P2_44",
+    degeneracy = 3.0,
+    kinetics = Arrhenius(A=(5.95314e-05,'cm^3/(mol*s)'), n=4.90414, Ea=(32.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+    longDesc = 
+"""
+TS method summary for TS1 in s46_CH3 + s14_2BF <=> s47_CH4 + s12_2BF_radical_0:
+Methods that successfully generated a TS guess:
+heuristics,heuristics,heuristics,heuristics,heuristics,heuristics,autotst,autotst,autotst,autotst,
+The method that generated the best TS guess and its output used for the optimization: heuristics
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+C       0.51807500    3.30898900   -0.64164200
+H      -0.50754600    3.31685500   -1.00384600
+H       1.07739000    4.20094200   -0.91434100
+H       0.60968500    3.04453300    0.40899100
+O      -0.73188900   -1.80890000    0.78449800
+C       0.47044900   -0.74819800   -1.78028100
+C       1.76071600   -0.00413600   -1.40460100
+C      -0.81208400   -0.24724300   -1.08286500
+C       1.89026700    1.39637400   -1.97609200
+C      -0.84531900   -0.50239700    0.38661300
+C      -0.98632000    0.29263000    1.48340500
+C      -0.96027800   -0.57092800    2.62925500
+C      -0.80325800   -1.82865300    2.14765900
+H       1.86934700    0.02387700   -0.31361200
+H       2.60939700   -0.60165200   -1.76640400
+H       0.58908200   -1.81044000   -1.54744700
+H       0.32352200   -0.68340400   -2.86463200
+H      -1.67364000   -0.74238600   -1.54737700
+H      -0.94527500    0.82495800   -1.24311200
+H       1.15488600    2.28369900   -1.31891000
+H       2.88531000    1.82764600   -1.85438100
+H       1.55066000    1.49650100   -3.00973500
+H      -1.10303800    1.36455300    1.47713600
+H      -1.04639900   -0.28720800    3.66615900
+H      -0.72597600   -2.79923400    2.60735300
+
+1D rotors:
+* Invalidated! pivots: [6, 7], dihedral: [8, 6, 7, 9], invalidation reason: 
+* Invalidated! pivots: [6, 8], dihedral: [7, 6, 8, 10], invalidation reason: 
+* Invalidated! pivots: [7, 9], dihedral: [6, 7, 9, 20], invalidation reason: 
+* Invalidated! pivots: [8, 10], dihedral: [6, 8, 10, 5], invalidation reason:
+""",
+)
+