From 50aca9e7d355b5d138187248582cf6820e53e7f9 Mon Sep 17 00:00:00 2001
From: NellyMitnik <nellymitnik@gmail.com>
Date: Wed, 27 Sep 2023 11:12:19 +0300
Subject: [PATCH] added training sets rxn of R_addition_MultipleBond

---
 .../training/dictionary.txt                   | 34 ++++++++++++++++++-
 .../training/reactions.py                     | 34 ++++++++++++++++++-
 2 files changed, 66 insertions(+), 2 deletions(-)

diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt
index ce16b500d9..a4ba4957b5 100644
--- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt
+++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt
@@ -87421,4 +87421,36 @@ multiplicity 2
 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}
\ No newline at end of file
+14    H u0 p0 c0 {6,S}
+
+C5H7O2_W3_rad
+multiplicity 2
+1     O u0 p2 c0 {2,S} {8,S}
+2     C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
+3     C u0 p0 c0 {2,S} {4,D} {7,S}
+4     C u0 p0 c0 {3,D} {5,S} {11,S}
+5  *1 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S}
+6  *2 C u1 p0 c0 {5,S} {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 {4,S}
+12    H u0 p0 c0 {5,S}
+13 *3 H u0 p0 c0 {5,S}
+14    H u0 p0 c0 {6,S}
+
+Furfuryl_3_p
+1     O u0 p2 c0 {2,S} {8,S}
+2     C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
+3     C u0 p0 c0 {2,S} {4,D} {7,S}
+4     C u0 p0 c0 {3,D} {5,S} {11,S}
+5  *1 C u0 p0 c0 {4,S} {6,D} {12,S}
+6  *2 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 {2,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
index 9f82936e5a..000d6d86a4 100755
--- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py
+++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py
@@ -59579,7 +59579,7 @@
 
 entry(
     index = 2957,
-    label = "C5H7O2_W2_rad <=> H_rad_p + Furfuryl_2_p",
+    label = "C5H7O2_W2_rad <=> OH_rad_p + Furfuryl_2_p",
     degeneracy = 1.0,
     kinetics = Arrhenius(
         A = (7.43e+10,'s^-1'),
@@ -59609,3 +59609,35 @@
 """,
 )
 
+entry(
+    index = 2958,
+    label = "C5H7O2_W3_rad <=> H_rad_p + Furfuryl_3_p",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(
+        A = (2.92e+10,'s^-1'),
+        n = 0.7,
+        Ea = (26152,'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
+""",
+)
+