f! PNL

ReactionMechanismGenerator · Oct 15, 2023 · 64b72d4 · 64b72d4
1 parent 5dd1fad
commit 64b72d4
Showing 1 changed file with 4 additions and 21 deletions.
diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
@@ -1387,7 +1387,7 @@
     index=67,
     label="N2O <=> N2 + O",
     kinetics=Lindemann(
-        arrheniusHigh=Arrhenius(A=(7.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(61540, 'cal/mol'),
+        arrheniusHigh=Arrhenius(A=(7.9e+11, 's^-1'), n=0, Ea=(61540, 'cal/mol'),
                                 T0=(1, 'K'), Tmin=(925, 'K'), Tmax=(2500, 'K')),
         arrheniusLow=Arrhenius(A=(9.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(60050, 'cal/mol'),
                                T0=(1, 'K'), Tmin=(925, 'K'), Tmax=(2500, 'K'))),
@@ -4336,23 +4336,6 @@
 """,
 )
 
-entry(
-    index = 242,
-    label = 'N2H3 + NH2 <=> H2NN(T) + NH3',
-    kinetics = Arrhenius(A=(3.10e+00, 'cm^3/(mol*s)'), n=3.43, Ea=(-8.2, 'kJ/mol'),
-        T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
-    shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
-    longDesc =
-u"""
-Calculated by alongd (xq1453)
-opt, freq: wB97x-D3/6-311++G(3df,3pd)
-sp: CCSD(T)-F12a/aug-cc-pVTZ
-rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 1.13644, dn = +|- 0.0159552, dEa = +|- 0.120945 kJ/mol
-Added as training reaction to H-Abstraction
-""",
-)
-
 entry(
     index = 244,
     label = 'N3 <=> H2NN(S) + NH3',
@@ -6502,7 +6485,7 @@
 entry(
     index=398,
     label='HNO + HO2 <=> HONHOO',
-    kinetics=Arrhenius(A=(3.35255,'cm^3/(mol*s)'), n=2.96577, Ea=(5.53239,'kJ/mol'),
+    kinetics=Arrhenius(A=(3.35255, 'cm^3/(mol*s)'), n=2.96577, Ea=(5.53239,'kJ/mol'),
                        T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
     shortDesc=u"""[GrinbergDana2023]""",
     longDesc=
@@ -6529,7 +6512,7 @@
 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'),
+    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=
@@ -6756,7 +6739,7 @@
 
 entry(
     index=413,
-    label="NHOH <=> NO + H2",
+    label="NH2O <=> NO + H2",
     kinetics=PDepArrhenius(
         pressures=([0.01, 0.1, 1, 10, 100], 'bar'),
         arrhenius=[