added AutoTST H Abs training reaction

Author: davidfarinajr

input/kinetics/families/H_Abstraction/training/reactions.py

@@ -45549,14 +45549,14 @@
     shortDesc = """From NIST CH2F2 model""",
 )
 
-entry(
-    index = 3335,
-    label = "C3H2F4-2 + CF3 <=> C3HF4-3 + CHF3-2",
-    degeneracy = 1.0,
-    kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(22000,'cal/mol'), T0=(1,'K')),
-    rank = 5,
-    shortDesc = """From NIST CH2F2 model""",
-)
+# entry(
+#     index = 3335,
+#     label = "C3H2F4-2 + CF3 <=> C3HF4-3 + CHF3-2",
+#     degeneracy = 1.0,
+#     kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(22000,'cal/mol'), T0=(1,'K')),
+#     rank = 5,
+#     shortDesc = """From NIST CH2F2 model""",
+# )
 
 entry(
     index = 3336,
@@ -60961,3 +60961,16 @@
 """,
 )
 
+entry(
+    index = 4440,
+    label = "C3HF4-3 + CHF3-2 <=> C3H2F4-2 + CF3",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(1755.37,'cm^3/(mol*s)'), n=3.06663, Ea=(227.626,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')) ,
+    rank = 3,
+    shortDesc = """AutoTST M062X-D3/jun-cc-pvtz Gaussian 16""",
+    longDesc = 
+"""
+Fitted to 50 data points; dA = *|/ 1.02598, dn = +|- 0.00337009, dEa = +|- 0.0183399 kJ/mol
+""",
+)
+