fix LithiumPrimaryKinetics

Author: mjohnson541

input/kinetics/libraries/LithiumPrimaryKinetics/dictionary.txt

@@ -12,20 +12,6 @@ multiplicity 2
 10 H  u0 p0 c0 {5,S}
 11 H  u0 p0 c0 {5,S}
 
-[Li]OC[=O]OC[CH2]
-multiplicity 2
-1  O  u0 p2 c0 {4,S} {6,S}
-2  O  u0 p2 c0 {6,S} {7,S}
-3  O  u0 p2 c0 {6,D}
-4  C  u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
-5  C  u1 p0 c0 {4,S} {10,S} {11,S}
-6  C  u0 p0 c0 {1,S} {2,S} {3,D}
-7  Li u0 p0 c0 {2,S}
-8  H  u0 p0 c0 {4,S}
-9  H  u0 p0 c0 {4,S}
-10 H  u0 p0 c0 {5,S}
-11 H  u0 p0 c0 {5,S}
-
 [Li]OCCO[C]=O
 multiplicity 2
 1  O  u0 p2 c0 {4,S} {6,S}
@@ -272,12 +258,6 @@ multiplicity 2
 9  H u0 p0 c0 {4,S}
 10 H u0 p0 c0 {5,S}
 
-O=C
-1 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}
-
 N=CCN[CH2]
 multiplicity 2
 1  N u0 p1 c0 {3,S} {5,S} {8,S}

input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py

@@ -9,7 +9,7 @@
 autoGenerated=False
 entry(
     index = 0,
-    label = "[Li]O[C]1OCCO1 <=> [Li]OC[=O]OC[CH2]",
+    label = "[Li]O[C]1OCCO1 <=> [Li]OC(=O)OC[CH2]",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(4.99833e+12,'s^-1'), n=0.39066, Ea=(59.4863,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.140536907525525,B=1.0466026029403899,E=-0.4141994326786929,L=4.770587031445122,A=0.9093778018261982,comment='')),
     longDesc =
@@ -460,7 +460,7 @@
 
 entry(
     index = 11,
-    label = "O=CCC[O] + [Li] <=> O=C + [Li]OC=C",
+    label = "O=CCC[O] + [Li] <=> C=O + [Li]OC=C",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')),
     longDesc =
@@ -819,6 +819,7 @@
     "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
     MAE error: 1071.2824706634553 J/mol
 """,
+allow_max_rate_violation=True,
 )
 
 entry(
@@ -852,6 +853,7 @@
     "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
     MAE error: 2114.547977695349 J/mol
 """,
+allow_max_rate_violation=True,
 )
 
 entry(
@@ -886,6 +888,7 @@
     "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
     MAE error: 1435.1628987975923 J/mol
 """,
+allow_max_rate_violation=True,
 )
 
 entry(
@@ -923,6 +926,7 @@
     "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
     MAE error: 1321.823066484516 J/mol
 """,
+allow_max_rate_violation=True,
 )
 
 entry(
@@ -959,6 +963,7 @@
     "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
     MAE error: 2046.4105178239631 J/mol
 """,
+allow_max_rate_violation=True,
 )
 
 entry(
@@ -996,6 +1001,7 @@
     "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
     MAE error: 4708.787281816518 J/mol
 """,
+allow_max_rate_violation=True,
 )
 
 entry(
@@ -1115,6 +1121,7 @@
     "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
     MAE error: 2191.6345368658176 J/mol
 """,
+allow_max_rate_violation=True,
 )
 
 entry(
@@ -1234,6 +1241,7 @@
     "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
     MAE error: 3733.7594052313543 J/mol
 """,
+allow_max_rate_violation=True,
 )
 
 entry(
@@ -1275,6 +1283,7 @@
     "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
     MAE error: 1260.011897897355 J/mol
 """,
+allow_max_rate_violation=True,
 )
 
 entry(
@@ -1561,6 +1570,7 @@
     "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
     MAE error: 2167.4878926153538 J/mol
 """,
+allow_max_rate_violation=True,
 )
 
 entry(
@@ -1855,7 +1865,7 @@
 
 entry(
     index = 46,
-    label = "[Li]O[Li] + O=C <=> [Li]OCO[Li]",
+    label = "[Li]O[Li] + C=O <=> [Li]OCO[Li]",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(60668.5,'cm^3/(mol*s)'), n=2.48558, Ea=(-44.9325,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-6.237601960913579,B=9.474105452618263,E=1.6329134231750524,L=15.17499274807221,A=3.5783211118513525,comment='')),
     longDesc =
@@ -2189,6 +2199,7 @@
     "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
     MAE error: 1463.7250120069011 J/mol
 """,
+allow_max_rate_violation=True,
 )
 
 entry(