PNL

input/kinetics/libraries/primaryNitrogenLibrary/reactions.py

@@ -1658,21 +1658,6 @@
 """,
 )
 
-entry(
-    index = 84,
-    label = "N + H2 <=> NH + H",
-    degeneracy = 1,
-    kinetics = Arrhenius(A=(1.60e+14, 'cm^3/(mol*s)'), n=0, Ea=(25138, 'cal/mol'), T0=(1, 'K')),
-    shortDesc = u"""[Hanson1990b]""",
-    longDesc =
-u"""
-Part of the "NNH Pathway"
-See [Hanson1990b] R2; p. 860
-Shock Tube
-Added as a training reaction to H_Abstraction
-""",
-)
-
 entry(
     index = 85,
     label = "NNH + O2 <=> N2 + HO2",
@@ -6581,3 +6566,18 @@
     CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
     """,
 )
+
+entry(
+    index=400,
+    label='NH + H <=> H2 + N',
+    kinetics=Arrhenius(A=(1.06816e+08,'cm^3/(mol*s)'), n=1.64895, Ea=(1.98218,'kJ/mol'),
+                       T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+    shortDesc=u"""[GrinbergDana2023]""",
+    longDesc=
+    u"""
+    michal_1
+    CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+    
+    Also available experimentally from [Hanson1990b], R2, p. 860, shock tube.
+    """,
+)