added another R_addition_multiple_Bond rxn

ReactionMechanismGenerator · Oct 1, 2023 · 40ab283 · 40ab283
1 parent 7a89368
commit 40ab283
Show file tree

Hide file tree

Showing 2 changed files with 64 additions and 0 deletions.
diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt
@@ -87517,3 +87517,36 @@ P19_p
 10    H u0 p0 c0 {4,S}
 11    H u0 p0 c0 {5,S}
 12    H u0 p0 c0 {5,S}
+
+C5H7O2_W2_rad_2
+multiplicity 2
+1     O u0 p2 c0 {2,S} {8,S}
+2  *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
+3  *2 C u1 p0 c0 {2,S} {4,S} {7,S}
+4     C u0 p0 c0 {3,S} {5,S} {11,S} {12,S}
+5     C u0 p0 c0 {4,S} {6,D} {13,S}
+6     C u0 p0 c0 {5,D} {7,S} {14,S}
+7     O u0 p2 c0 {3,S} {6,S}
+8     H u0 p0 c0 {1,S}
+9  *3 H u0 p0 c0 {2,S}
+10    H u0 p0 c0 {2,S}
+11    H u0 p0 c0 {4,S}
+12    H u0 p0 c0 {4,S}
+13    H u0 p0 c0 {5,S}
+14    H u0 p0 c0 {6,S}
+
+
+P10_p
+1     O u0 p2 c0 {2,S} {8,S}
+2  *1 C u0 p0 c0 {1,S} {3,D} {9,S}
+3  *2 C u0 p0 c0 {2,D} {4,S} {7,S}
+4     C u0 p0 c0 {3,S} {5,S} {10,S} {11,S}
+5     C u0 p0 c0 {4,S} {6,D} {12,S}
+6     C u0 p0 c0 {5,D} {7,S} {13,S}
+7     O u0 p2 c0 {3,S} {6,S}
+8     H u0 p0 c0 {1,S}
+9     H u0 p0 c0 {2,S}
+10    H u0 p0 c0 {4,S}
+11    H u0 p0 c0 {4,S}
+12    H u0 p0 c0 {5,S}
+13    H u0 p0 c0 {6,S}
diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py
@@ -59737,3 +59737,34 @@
 """,
 )
 
+entry(
+    index = 2962,
+    label = "C5H7O2_W2_rad_2 <=> OH_rad_p + P10_p",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(
+        A = (1.14e+20,'s^-1'),
+        n = -1.39,
+        Ea = (34641,'cal/mol'),
+        T0 = (1, 'K'),
+        Tmin=(298,'K'),
+        Tmax=(2500,'K')
+    ),
+    reference = Article(
+        authors = ["'L. Xing'", "'Y. He'", "'J. Wang'", "'L. Lian'", "'Z. cheng'", "'X. Wang'", "'M. Liu'"],
+        title = 'The reactions of 2-furfuryl alcohol with hydrogen atom: A theoretical calculation and kinetic modeling analysis',
+        journal = "'Combustion and Flame'",
+        volume = "'250'",
+        pages = "'112627'",
+        year = "'2023'",
+        url = 'https://linkinghub.elsevier.com/retrieve/pii/S0010218023000123',
+    ),
+    referenceType = "theory",
+    rank = 5,
+    shortDesc = u"""CCSD(T)/CBS//M06–2X/def2-TZVP level""",
+    longDesc =
+u"""
+Quantum chemistry calculations at the CCSD(T)/CBS//M06–2X/def2-TZVP level.
+Table 3 high pressure limit rates (0.01, 0.1 1 and 10 atm) : W2 <=> P10 + OH
+Electronic structures: Gaussian 16, kinetic constants: MESS
+""",
+)