added training sets rxn of R_addition_MultipleBond

ReactionMechanismGenerator · Sep 27, 2023 · 274cdbf · 274cdbf
1 parent dd02983
commit 274cdbf
Show file tree

Hide file tree

Showing 2 changed files with 67 additions and 1 deletion.
diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt
@@ -87315,4 +87315,38 @@ multiplicity 2
 11    H u0 p0 c0 {4,S}
 12    H u0 p0 c0 {5,S}
 13    H u0 p0 c0 {6,S}
-14 *3 H u0 p0 c0 {6,S}
+14 *3 H u0 p0 c0 {6,S}
+
+CH2O_rad
+1  *3 O u0 p2 c0 {2,D}
+2     C u0 p0 c0 {1,D} {3,S} {4,S}
+3     H u0 p0 c0 {2,S}
+4     H u0 p0 c0 {2,S}
+
+C5H7O2_W1_rad
+multiplicity 2
+1     O u0 p2 c0 {2,S} {8,S}
+2  *3 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
+3  *1 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S}
+4  *2 C u1 p0 c0 {3,S} {5,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     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}
+
+furan_1
+1  *2 C u0 p0 c0 {2,D} {5,S} {6,S}
+2  *1 C u0 p0 c0 {1,D} {3,S} {7,S}
+3     O u0 p2 c0 {2,S} {4,S}
+4     C u0 p0 c0 {3,S} {5,D} {8,S}
+5     C u0 p0 c0 {1,S} {4,D} {9,S}
+6     H u0 p0 c0 {1,S}
+7     H u0 p0 c0 {2,S}
+8     H u0 p0 c0 {4,S}
+9     H u0 p0 c0 {5,S}
diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py
@@ -59545,3 +59545,35 @@
 """,
 )
 
+entry(
+    index = 2956,
+    label = "C5H7O2_W1_rad <=> CH2O_rad + furan_1",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(
+        A = (4.06e+13,'s^-1'),
+        n = 0.11,
+        Ea = (30694,'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) : FFOH + H <=> W1
+Electronic structures: Gaussian 16, kinetic constants: MESS
+""",
+)
+