add training reactions for Cation_R_Recombination

Author: mjohnson541

input/kinetics/families/Cation_R_Recombination/training/dictionary.txt

@@ -0,0 +1,77 @@
+NH2
+multiplicity 2
+1 *2 N u1 p1 c0 {2,S} {3,S}
+2    H u0 p0 c0 {1,S}
+3    H u0 p0 c0 {1,S}
+
+Li
+1 *1 Li u0 p0 c+1
+
+NH2Li
+1 *2 N  u0 p1 c0 {2,S} {3,S} {4,S}
+2    H  u0 p0 c0 {1,S}
+3    H  u0 p0 c0 {1,S}
+4 *1 Li u0 p0 c0 {1,S}
+
+C2H5
+multiplicity 2
+1    C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *2 C u1 p0 c0 {1,S} {6,S} {7,S}
+3    H u0 p0 c0 {1,S}
+4    H u0 p0 c0 {1,S}
+5    H u0 p0 c0 {1,S}
+6    H u0 p0 c0 {2,S}
+7    H u0 p0 c0 {2,S}
+
+C2H5Li
+1    C  u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *2 C  u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3    H  u0 p0 c0 {1,S}
+4    H  u0 p0 c0 {1,S}
+5    H  u0 p0 c0 {1,S}
+6    H  u0 p0 c0 {2,S}
+7    H  u0 p0 c0 {2,S}
+8 *1 Li u0 p0 c0 {2,S}
+
+CH3
+multiplicity 2
+1 *2 C u1 p0 c0 {2,S} {3,S} {4,S}
+2    H u0 p0 c0 {1,S}
+3    H u0 p0 c0 {1,S}
+4    H u0 p0 c0 {1,S}
+
+CH3Li
+1 *2 C  u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2    H  u0 p0 c0 {1,S}
+3    H  u0 p0 c0 {1,S}
+4    H  u0 p0 c0 {1,S}
+5 *1 Li u0 p0 c0 {1,S}
+
+CH3NH
+multiplicity 2
+1    C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *2 N u1 p1 c0 {1,S} {6,S}
+3    H u0 p0 c0 {1,S}
+4    H u0 p0 c0 {1,S}
+5    H u0 p0 c0 {1,S}
+6    H u0 p0 c0 {2,S}
+
+CH3NHLi
+1    C  u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *2 N  u0 p1 c0 {1,S} {6,S} {7,S}
+3    H  u0 p0 c0 {1,S}
+4    H  u0 p0 c0 {1,S}
+5    H  u0 p0 c0 {1,S}
+6    H  u0 p0 c0 {2,S}
+7 *1 Li u0 p0 c0 {2,S}
+
+SH
+multiplicity 2
+1 *2 S u1 p2 c0 {2,S}
+2    H u0 p0 c0 {1,S}
+
+SHLi
+1 *2 S  u0 p2 c0 {2,S} {3,S}
+2    H  u0 p0 c0 {1,S}
+3 *1 Li u0 p0 c0 {1,S}
+

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

@@ -2,8 +2,68 @@
 # encoding: utf-8
 
 name = "Cation_R_Recombination/training"
-shortDesc = u"Reaction kinetics used to generate rate rules"
-longDesc = u"""
+shortDesc = "Reaction kinetics used to generate rate rules"
+longDesc = """
 Put kinetic parameters for specific reactions in this file to use as a
 training set for generating rate rules to populate this kinetics family.
 """
+entry(
+    index = 0,
+    label = "NH2 + Li <=> NH2Li",
+    degeneracy = 1.0,
+    kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[21824.5,-0.0341626,-0.0013254,4.92966e-07], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')),
+    rank = 3,
+    longDesc = 
+"""
+Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+
+entry(
+    index = 1,
+    label = "C2H5 + Li <=> C2H5Li",
+    degeneracy = 1.0,
+    kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[51072.9,0.770449,0.00461441,-2.38037e-06], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')),
+    rank = 3,
+    longDesc = 
+"""
+Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+
+entry(
+    index = 2,
+    label = "CH3 + Li <=> CH3Li",
+    degeneracy = 1.0,
+    kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[51902.4,-1.10249,-0.00813508,3.26585e-06], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')),
+    rank = 3,
+    longDesc = 
+"""
+Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+
+entry(
+    index = 3,
+    label = "CH3NH + Li <=> CH3NHLi",
+    degeneracy = 1.0,
+    kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[22140,-3.52755,-0.00528491,2.76922e-06], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')),
+    rank = 3,
+    longDesc = 
+"""
+Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+
+entry(
+    index = 4,
+    label = "SH + Li <=> SHLi",
+    degeneracy = 1.0,
+    kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[20364.7,0.177444,-0.000702861,-3.39533e-08], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')),
+    rank = 3,
+    longDesc = 
+"""
+Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+