Merge branch 'intra_H_migration'

Author: jwallen

input/kinetics/families/intra_H_migration/groups.py

@@ -7232,11 +7232,10 @@
     label = "Cs_H_out_noH",
     group = 
 """
-1  *2 Cs 0 {2,S} {3,S} {4,S} {5,S}
+1  *2 Cs 0 {2,S} {3,S} {4,S}
 2  *3 H 0 {1,S}
 3     R!H 0 {1,S}
 4     R!H 0 {1,S}
-5     R!H 0 {1,S}
 """,
     kinetics = KineticsData(Tdata=([300,400,500,600,800,1000,1500,2000],"K"), kdata=([33.7072,15.0159,9.1609,6.55039,4.26141,3.26299,2.24224,1.83081],"s^-1","*|/",[1.26311e+07,218478,19627.3,4014.42,575.722,187.278,46.77,25.7763])),
     reference = None,
@@ -7341,11 +7340,10 @@
     label = "Cs_H_out_NonDe",
     group = 
 """
-1  *2 Cs 0 {2,S} {3,S} {4,S} {5,S}
+1  *2 Cs 0 {2,S} {3,S} {4,S}
 2  *3 H 0 {1,S}
 3     {Cs,O} 0 {1,S}
 4     {Cs,O} 0 {1,S}
-5     R!H 0 {1,S}
 """,
     kinetics = KineticsData(Tdata=([300,400,500,600,800,1000,1500,2000],"K"), kdata=([21.1848,10.881,7.23916,5.4886,3.84763,3.08505,2.26025,1.90958],"s^-1","*|/",[1.41471e+07,233473,20323.2,4059.57,562.084,178.033,42.3219,22.5062])),
     reference = None,
@@ -7441,11 +7439,10 @@
     label = "Cs_H_out_Cs2",
     group = 
 """
-1  *2 Cs 0 {2,S} {3,S} {4,S} {5,S}
+1  *2 Cs 0 {2,S} {3,S} {4,S}
 2  *3 H 0 {1,S}
 3     Cs 0 {1,S}
 4     Cs 0 {1,S}
-5     R!H 0 {1,S}
 """,
     kinetics = KineticsData(Tdata=([300,400,500,600,800,1000,1500,2000],"K"), kdata=([15.6379,8.62494,5.98609,4.66699,3.38604,2.7703,2.08305,1.78157],"s^-1","*|/",[2.38448e+07,338341,26856.4,5038.73,643.726,193.971,43.0735,22.1717])),
     reference = None,
@@ -7535,11 +7532,10 @@
     label = "Cs_H_out_Cs2_cy3",
     group = 
 """
-1  *2 Cs 0 {2,S} {3,S} {4,S} {5,S}
+1  *2 Cs 0 {2,S} {3,S} {4,S}
 2  *3 H 0 {1,S}
 3     Cs 0 {1,S} {4,S}
 4     Cs 0 {1,S} {3,S}
-5     R!H 0 {1,S}
 """,
     kinetics = KineticsData(Tdata=([300,400,500,600,800,1000,1500,2000],"K"), kdata=([11364.6,960.83,221.155,83.8006,25.3099,12.5059,5.02642,3.25893],"s^-1","*|/",[5.22304e+32,3.16685e+24,3.80836e+19,2.03145e+16,1.69498e+12,6.20321e+09,3.68808e+06,93785.8])),
     reference = None,
@@ -7598,13 +7594,12 @@
     label = "Cs_H_out_Cs2_cy5",
     group = 
 """
-1  *2 Cs 0 {2,S} {3,S} {4,S} {7,S}
+1  *2 Cs 0 {2,S} {3,S} {4,S}
 2  *3 H 0 {1,S}
 3     Cs 0 {1,S} {5,S}
 4     Cs 0 {1,S} {6,S}
 5     Cs 0 {3,S} {6,S}
 6     Cs 0 {4,S} {5,S}
-7     R!H 0 {1,S}
 """,
     kinetics = KineticsData(Tdata=([300,400,500,600,800,1000,1500,2000],"K"), kdata=([283.159,57.5767,22.2412,11.8326,5.40539,3.39357,1.84216,1.3677],"s^-1","*|/",[964.7,148.953,50.7081,25.5497,11.5867,7.65653,4.98669,4.34368])),
     reference = None,
@@ -7700,11 +7695,10 @@
     label = "Cs_H_out_NDMustO",
     group = 
 """
-1  *2 Cs 0 {2,S} {3,S} {4,S} {5,S}
+1  *2 Cs 0 {2,S} {3,S} {4,S}
 2  *3 H 0 {1,S}
 3     O 0 {1,S}
 4     {Cs,O} 0 {1,S}
-5     R!H 0 {1,S}
 """,
     kinetics = KineticsData(Tdata=([300,400,500,600,800,1000,1500,2000],"K"), kdata=([10221.1,1231.9,346.515,148.874,51.8545,27.5719,11.9064,7.83933],"s^-1","*|/",[383149,28464.8,6283.97,2367.88,734.621,376.998,163.272,110.146])),
     reference = None,
@@ -7731,11 +7725,10 @@
     label = "Cs_H_out_OneDe",
     group = 
 """
-1  *2 Cs 0 {2,S} {3,S} {4,S} {5,S}
+1  *2 Cs 0 {2,S} {3,S} {4,S}
 2  *3 H 0 {1,S}
 3     {Cs,O} 0 {1,S}
 4     {Cd,Ct,Cb,CO} 0 {1,S}
-5     R!H 0 {1,S}
 """,
     kinetics = KineticsData(Tdata=([300,400,500,600,800,1000,1500,2000],"K"), kdata=([1.93907e+06,38246.4,3567.14,725.513,97.1522,28.5935,5.40124,2.28237],"s^-1","*|/",[4.27925e+11,3.65172e+08,5.2476e+06,310075,9072,1101.49,70.311,19.7629])),
     reference = None,
@@ -7760,11 +7753,10 @@
     label = "Cs_H_out_TwoDe",
     group = 
 """
-1  *2 Cs 0 {2,S} {3,S} {4,S} {5,S}
+1  *2 Cs 0 {2,S} {3,S} {4,S}
 2  *3 H 0 {1,S}
 3     {Cd,Ct,Cb,CO} 0 {1,S}
 4     {Cd,Ct,Cb,CO} 0 {1,S}
-5     R!H 0 {1,S}
 """,
     kinetics = None,
     reference = None,
@@ -8197,8 +8189,6 @@
             L4: Cs_H_out_H/NonDeO
                 L5: Cs_H_out_OOH/H
             L4: Cs_H_out_H/OneDe
-        L3: Cs_H_out_OOH
-            L4: Cs_H_out_OOH/Cs
         L3: Cs_H_out_noH
             L4: Cs_H_out_NonDe
                 L5: Cs_H_out_Cs2
@@ -8209,6 +8199,8 @@
                 L5: Cs_H_out_NDMustO
             L4: Cs_H_out_OneDe
             L4: Cs_H_out_TwoDe
+            L4: Cs_H_out_OOH
+                L5: Cs_H_out_OOH/Cs
 """
 )