From bd0c7e485ac83303ba7c0d3325a87e704feaa7ae Mon Sep 17 00:00:00 2001
From: Nathan Yee <nyee@mit.edu>
Date: Wed, 25 Oct 2017 16:02:29 -0400
Subject: [PATCH 01/38] Fixes to units for some training reactions and
 depositories

---
 .../families/H_Abstraction/NIST/reactions.py  |  2 +-
 .../H_Abstraction/training/reactions.py       | 22 +++++++++----------
 2 files changed, 12 insertions(+), 12 deletions(-)

diff --git a/input/kinetics/families/H_Abstraction/NIST/reactions.py b/input/kinetics/families/H_Abstraction/NIST/reactions.py
index 1d2eb09f94..2dc1c5a14e 100644
--- a/input/kinetics/families/H_Abstraction/NIST/reactions.py
+++ b/input/kinetics/families/H_Abstraction/NIST/reactions.py
@@ -38348,7 +38348,7 @@
     label = "C6H12 + HO2 <=> H2O2 + C6H11",
     degeneracy = 12,
     kinetics = Arrhenius(
-        A = (0.0103, 'm^3/(mol*s)', '+|-', 0.00047),
+        A = (2.04e+07, 'm^3/(mol*s)', '*|/', 2.95),
         n = 0,
         Ea = (74.3, 'kJ/mol', '+|-', 4.9),
         T0 = (1, 'K'),
diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py
index 1be54db295..371690758c 100644
--- a/input/kinetics/families/H_Abstraction/training/reactions.py
+++ b/input/kinetics/families/H_Abstraction/training/reactions.py
@@ -1951,7 +1951,7 @@
     label = "CH4b + SH <=> CH3_p1 + H2S",
     degeneracy = 1,
     kinetics = Arrhenius(
-        A = (7.78e-22, 'cm^3/(mol*s)'),
+        A = (4.69e+02, 'cm^3/(mol*s)'),
         n = 3.02,
         Ea = (66.3, 'kJ/mol'),
         T0 = (1, 'K'),
@@ -1971,7 +1971,7 @@
     label = "C2H6 + SH <=> C2H5b + H2S",
     degeneracy = 1,
     kinetics = Arrhenius(
-        A = (4.37e-22, 'cm^3/(mol*s)'),
+        A = (2.63e+02, 'cm^3/(mol*s)'),
         n = 3.41,
         Ea = (42.2, 'kJ/mol'),
         T0 = (1, 'K'),
@@ -1991,7 +1991,7 @@
     label = "C3H8 + SH <=> CH2CH2CH3 + H2S",
     degeneracy = 1,
     kinetics = Arrhenius(
-        A = (8.51e-22, 'cm^3/(mol*s)'),
+        A = (5.12e+02, 'cm^3/(mol*s)'),
         n = 3.39,
         Ea = (43.2, 'kJ/mol'),
         T0 = (1, 'K'),
@@ -2011,7 +2011,7 @@
     label = "C3H8 + SH <=> CH3CHCH3 + H2S",
     degeneracy = 1,
     kinetics = Arrhenius(
-        A = (5.25e-18, 'cm^3/(mol*s)'),
+        A = (3.16e+06, 'cm^3/(mol*s)'),
         n = 1.79,
         Ea = (34.6, 'kJ/mol'),
         T0 = (1, 'K'),
@@ -2031,7 +2031,7 @@
     label = "C4H10 + SH <=> CH3CHCH2CH3 + H2S",
     degeneracy = 1,
     kinetics = Arrhenius(
-        A = (3.26e-20, 'cm^3/(mol*s)'),
+        A = (1.94e+04, 'cm^3/(mol*s)'),
         n = 2.53,
         Ea = (31.3, 'kJ/mol'),
         T0 = (1, 'K'),
@@ -2051,7 +2051,7 @@
     label = "C2H4 + SH <=> CHCH2 + H2S",
     degeneracy = 1,
     kinetics = Arrhenius(
-        A = (2.96e-25, 'cm^3/(mol*s)'),
+        A = (1.78e-01, 'cm^3/(mol*s)'),
         n = 3.31,
         Ea = (81.3, 'kJ/mol'),
         T0 = (1, 'K'),
@@ -2071,7 +2071,7 @@
     label = "C3H6 + SH <=> CH2CHCH2 + H2S",
     degeneracy = 1,
     kinetics = Arrhenius(
-        A = (2.00e-24, 'cm^3/(mol*s)'),
+        A = (1.20e+00, 'cm^3/(mol*s)'),
         n = 3.79,
         Ea = (9.9, 'kJ/mol'),
         T0 = (1, 'K'),
@@ -2091,7 +2091,7 @@
     label = "C4H8-4 + SH <=> CH2CHCHCH3 + H2S",
     degeneracy = 1,
     kinetics = Arrhenius(
-        A = (2.19e-23, 'cm^3/(mol*s)'),
+        A = (1.32e+01, 'cm^3/(mol*s)'),
         n = 3.40,
         Ea = (0.4, 'kJ/mol'),
         T0 = (1, 'K'),
@@ -2111,7 +2111,7 @@
     label = "C4H8-6 + SH <=> CH2CCH2CH3 + H2S",
     degeneracy = 1,
     kinetics = Arrhenius(
-        A = (2.69e-22, 'cm^3/(mol*s)'),
+        A = (1.62e+02, 'cm^3/(mol*s)'),
         n = 3.32,
         Ea = (36.5, 'kJ/mol'),
         T0 = (1, 'K'),
@@ -2131,7 +2131,7 @@
     label = "C3H4-1 + SH <=> CH2CCH + H2S",
     degeneracy = 1,
     kinetics = Arrhenius(
-        A = (2.51e-22, 'cm^3/(mol*s)'),
+        A = (1.51e+02, 'cm^3/(mol*s)'),
         n = 3.37,
         Ea = (30.2, 'kJ/mol'),
         T0 = (1, 'K'),
@@ -2151,7 +2151,7 @@
     label = "C4H6 + SH <=> CHCCHCH3 + H2S",
     degeneracy = 1,
     kinetics = Arrhenius(
-        A = (1.10e-22, 'cm^3/(mol*s)'),
+        A = (6.62e+01, 'cm^3/(mol*s)'),
         n = 3.32,
         Ea = (8.01, 'kJ/mol'),
         T0 = (1, 'K'),

From a018708093cb6021cf3cf185de4f5b9a70d0f263 Mon Sep 17 00:00:00 2001
From: Nathan Yee <nyee@mit.edu>
Date: Wed, 25 Oct 2017 17:28:59 -0400
Subject: [PATCH 02/38] Changed some more unit errors and removed a rule.

The rule was creating rates more than 10 orders of magnitude lower than anything else in the family. It has a reference, but we were unable to find the reaction in the reference.
---
 .../families/H_Abstraction/NIST/reactions.py  |  2 +-
 .../kinetics/families/H_Abstraction/rules.py  | 28 +++++++++----------
 2 files changed, 15 insertions(+), 15 deletions(-)

diff --git a/input/kinetics/families/H_Abstraction/NIST/reactions.py b/input/kinetics/families/H_Abstraction/NIST/reactions.py
index 2dc1c5a14e..b567ae430f 100644
--- a/input/kinetics/families/H_Abstraction/NIST/reactions.py
+++ b/input/kinetics/families/H_Abstraction/NIST/reactions.py
@@ -38386,7 +38386,7 @@
     label = "C6H12 + HO2 <=> H2O2 + C6H11",
     degeneracy = 12,
     kinetics = Arrhenius(
-        A = (0.112, 'm^3/(mol*s)'),
+        A = (1.58e+11, 'm^3/(mol*s)'),
         n = 2.5,
         Ea = (59.199, 'kJ/mol'),
         T0 = (1, 'K'),
diff --git a/input/kinetics/families/H_Abstraction/rules.py b/input/kinetics/families/H_Abstraction/rules.py
index 995a15740d..b26e9983a5 100644
--- a/input/kinetics/families/H_Abstraction/rules.py
+++ b/input/kinetics/families/H_Abstraction/rules.py
@@ -6065,20 +6065,20 @@
     shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
 )
 
-entry(
-    index = 2007,
-    label = "C/H3/Cs;InChI=1S/NO3/c2-1(3)4",
-    kinetics = ArrheniusEP(
-        A = (2.03e-12, 'cm^3/(mol*s)'),
-        n = 0,
-        alpha = 0,
-        E0 = (8.31, 'kcal/mol'),
-        Tmin = (300, 'K'),
-        Tmax = (2000, 'K'),
-    ),
-    rank = 1,
-    shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
-)
+# entry(
+#     index = 2007,
+#     label = "C/H3/Cs;InChI=1S/NO3/c2-1(3)4",
+#     kinetics = ArrheniusEP(
+#         A = (2.03e-12, 'cm^3/(mol*s)'),
+#         n = 0,
+#         alpha = 0,
+#         E0 = (8.31, 'kcal/mol'),
+#         Tmin = (300, 'K'),
+#         Tmax = (2000, 'K'),
+#     ),
+#     rank = 1,
+#     shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
+# )
 
 entry(
     index = 2008,

From a8d0d66dfe68f2b00258c8b85547ffc2cac51bf5 Mon Sep 17 00:00:00 2001
From: alongd <alongd@mit.edu>
Date: Wed, 12 Jul 2017 09:51:32 -0400
Subject: [PATCH 03/38] Added [NH2] H_Abstraction training reactions

---
 .../H_Abstraction/training/dictionary.txt     | 663 ++++++++++++++----
 .../H_Abstraction/training/reactions.py       | 299 ++++++++
 2 files changed, 831 insertions(+), 131 deletions(-)

diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt
index 09b7006d33..bba8cbe9d1 100644
--- a/input/kinetics/families/H_Abstraction/training/dictionary.txt
+++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt
@@ -9,6 +9,28 @@ C3H6
 8    H u0 p0 c0 {3,S}
 9    H u0 p0 c0 {3,S}
 
+C3H6-2
+1    C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+2 *1 C u0 p0 c0 {1,S} {3,D} {7,S}
+3    C u0 p0 c0 {2,D} {8,S} {9,S}
+4    H u0 p0 c0 {1,S}
+5    H u0 p0 c0 {1,S}
+6    H u0 p0 c0 {1,S}
+7 *2 H u0 p0 c0 {2,S}
+8    H u0 p0 c0 {3,S}
+9    H u0 p0 c0 {3,S}
+
+C3H6-3
+1    C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+2    C u0 p0 c0 {1,S} {3,D} {7,S}
+3 *1 C u0 p0 c0 {2,D} {8,S} {9,S}
+4    H u0 p0 c0 {1,S}
+5    H u0 p0 c0 {1,S}
+6    H u0 p0 c0 {1,S}
+7    H u0 p0 c0 {2,S}
+8 *2 H u0 p0 c0 {3,S}
+9    H u0 p0 c0 {3,S}
+
 C3H7
 multiplicity 2
 1     C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
@@ -33,6 +55,28 @@ multiplicity 2
 7    H u0 p0 c0 {3,S}
 8    H u0 p0 c0 {3,S}
 
+C3H5-2
+multiplicity 2
+1    C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+2    C u0 p0 c0 {3,D} {7,S} {8,S}
+3 *3 C u1 p0 c0 {1,S} {2,D}
+4    H u0 p0 c0 {1,S}
+5    H u0 p0 c0 {1,S}
+6    H u0 p0 c0 {1,S}
+7    H u0 p0 c0 {2,S}
+8    H u0 p0 c0 {2,S}
+
+vC3H5
+multiplicity 2
+1 *1 C u1 p0 c0 {2,S} {3,D}
+2    H u0 p0 c0 {1,S}
+3    C u0 p0 c0 {1,D} {4,S} {5,S}
+4    C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5    H u0 p0 c0 {3,S}
+6    H u0 p0 c0 {4,S}
+7    H u0 p0 c0 {4,S}
+8    H u0 p0 c0 {4,S}
+
 C4H9O
 multiplicity 2
 1     C u0 p0 c0 {2,S} {3,S} {6,S} {7,S}
@@ -50,20 +94,6 @@ multiplicity 2
 13    H u0 p0 c0 {4,S}
 14    H u0 p0 c0 {5,S}
 
-C4H7-3
-multiplicity 2
-1     C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
-2     C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
-3     C u0 p0 c0 {1,S} {4,D} {11,S}
-4  *3 C u1 p0 c0 {2,S} {3,D}
-5     H u0 p0 c0 {1,S}
-6     H u0 p0 c0 {1,S}
-7     H u0 p0 c0 {1,S}
-8     H u0 p0 c0 {2,S}
-9     H u0 p0 c0 {2,S}
-10    H u0 p0 c0 {2,S}
-11    H u0 p0 c0 {3,S}
-
 C4H7O-6
 multiplicity 2
 1     C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
@@ -92,20 +122,6 @@ C3H8
 10    H u0 p0 c0 {3,S}
 11    H u0 p0 c0 {3,S}
 
-C4H7-2
-multiplicity 2
-1     C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
-2     C u0 p0 c0 {1,S} {3,D} {8,S}
-3     C u0 p0 c0 {2,D} {4,S} {9,S}
-4  *3 C u1 p0 c0 {3,S} {10,S} {11,S}
-5     H u0 p0 c0 {1,S}
-6     H u0 p0 c0 {1,S}
-7     H u0 p0 c0 {1,S}
-8     H u0 p0 c0 {2,S}
-9     H u0 p0 c0 {3,S}
-10    H u0 p0 c0 {4,S}
-11    H u0 p0 c0 {4,S}
-
 C5H9O
 multiplicity 2
 1     C u0 p0 c0 {2,S} {3,S} {4,S} {6,S}
@@ -205,17 +221,6 @@ multiplicity 2
 11    H u0 p0 c0 {3,S}
 12    O u0 p2 c0 {4,D}
 
-C3H6-2
-1    C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
-2 *1 C u0 p0 c0 {1,S} {3,D} {7,S}
-3    C u0 p0 c0 {2,D} {8,S} {9,S}
-4    H u0 p0 c0 {1,S}
-5    H u0 p0 c0 {1,S}
-6    H u0 p0 c0 {1,S}
-7 *2 H u0 p0 c0 {2,S}
-8    H u0 p0 c0 {3,S}
-9    H u0 p0 c0 {3,S}
-
 CH2O
 1 *1 C u0 p0 c0 {2,D} {3,S} {4,S}
 2    O u0 p2 c0 {1,D}
@@ -367,45 +372,6 @@ multiplicity 2
 11    O u0 p2 c0 {3,D}
 12    H u0 p0 c0 {4,S}
 
-C3H5-2
-multiplicity 2
-1    C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
-2    C u0 p0 c0 {3,D} {7,S} {8,S}
-3 *3 C u1 p0 c0 {1,S} {2,D}
-4    H u0 p0 c0 {1,S}
-5    H u0 p0 c0 {1,S}
-6    H u0 p0 c0 {1,S}
-7    H u0 p0 c0 {2,S}
-8    H u0 p0 c0 {2,S}
-
-C4H7-5
-multiplicity 2
-1     C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
-2     C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
-3     C u0 p0 c0 {1,S} {4,D} {10,S}
-4  *3 C u1 p0 c0 {3,D} {11,S}
-5     H u0 p0 c0 {1,S}
-6     H u0 p0 c0 {1,S}
-7     H u0 p0 c0 {2,S}
-8     H u0 p0 c0 {2,S}
-9     H u0 p0 c0 {2,S}
-10    H u0 p0 c0 {3,S}
-11    H u0 p0 c0 {4,S}
-
-C4H7-4
-multiplicity 2
-1     C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
-2  *3 C u1 p0 c0 {1,S} {3,S} {8,S}
-3     C u0 p0 c0 {2,S} {4,D} {9,S}
-4     C u0 p0 c0 {3,D} {10,S} {11,S}
-5     H u0 p0 c0 {1,S}
-6     H u0 p0 c0 {1,S}
-7     H u0 p0 c0 {1,S}
-8     H u0 p0 c0 {2,S}
-9     H u0 p0 c0 {3,S}
-10    H u0 p0 c0 {4,S}
-11    H u0 p0 c0 {4,S}
-
 C4H9O-13
 multiplicity 2
 1     C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
@@ -687,6 +653,118 @@ C4H8
 11    H u0 p0 c0 {4,S}
 12    H u0 p0 c0 {4,S}
 
+C4H8-2
+1  *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
+2     C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+3     C u0 p0 c0 {1,S} {4,D} {11,S}
+4     C u0 p0 c0 {2,S} {3,D} {12,S}
+5  *2 H u0 p0 c0 {1,S}
+6     H u0 p0 c0 {1,S}
+7     H u0 p0 c0 {1,S}
+8     H u0 p0 c0 {2,S}
+9     H u0 p0 c0 {2,S}
+10    H u0 p0 c0 {2,S}
+11    H u0 p0 c0 {3,S}
+12    H u0 p0 c0 {4,S}
+
+C4H8-3
+1     C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
+2     C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+3  *1 C u0 p0 c0 {1,S} {4,D} {11,S}
+4     C u0 p0 c0 {2,S} {3,D} {12,S}
+5     H u0 p0 c0 {1,S}
+6     H u0 p0 c0 {1,S}
+7     H u0 p0 c0 {1,S}
+8     H u0 p0 c0 {2,S}
+9     H u0 p0 c0 {2,S}
+10    H u0 p0 c0 {2,S}
+11 *2 H u0 p0 c0 {3,S}
+12    H u0 p0 c0 {4,S}
+
+C4H8-4
+1  *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
+2     C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+3     C u0 p0 c0 {1,S} {4,D} {10,S}
+4     C u0 p0 c0 {3,D} {11,S} {12,S}
+5  *2 H u0 p0 c0 {1,S}
+6     H u0 p0 c0 {1,S}
+7     H u0 p0 c0 {2,S}
+8     H u0 p0 c0 {2,S}
+9     H u0 p0 c0 {2,S}
+10    H u0 p0 c0 {3,S}
+11    H u0 p0 c0 {4,S}
+12    H u0 p0 c0 {4,S}
+
+C4H8-5
+1     C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
+2     C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+3     C u0 p0 c0 {1,S} {4,D} {10,S}
+4  *1 C u0 p0 c0 {3,D} {11,S} {12,S}
+5     H u0 p0 c0 {1,S}
+6     H u0 p0 c0 {1,S}
+7     H u0 p0 c0 {2,S}
+8     H u0 p0 c0 {2,S}
+9     H u0 p0 c0 {2,S}
+10    H u0 p0 c0 {3,S}
+11 *2 H u0 p0 c0 {4,S}
+12    H u0 p0 c0 {4,S}
+
+C4H8-6
+1     C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
+2     C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+3  *1 C u0 p0 c0 {1,S} {4,D} {10,S}
+4     C u0 p0 c0 {3,D} {11,S} {12,S}
+5     H u0 p0 c0 {1,S}
+6     H u0 p0 c0 {1,S}
+7     H u0 p0 c0 {2,S}
+8     H u0 p0 c0 {2,S}
+9     H u0 p0 c0 {2,S}
+10 *2 H u0 p0 c0 {3,S}
+11    H u0 p0 c0 {4,S}
+12    H u0 p0 c0 {4,S}
+
+C4H8-7
+1     C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
+2  *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+3     C u0 p0 c0 {1,S} {4,D} {10,S}
+4     C u0 p0 c0 {3,D} {11,S} {12,S}
+5     H u0 p0 c0 {1,S}
+6     H u0 p0 c0 {1,S}
+7  *2 H u0 p0 c0 {2,S}
+8     H u0 p0 c0 {2,S}
+9     H u0 p0 c0 {2,S}
+10    H u0 p0 c0 {3,S}
+11    H u0 p0 c0 {4,S}
+12    H u0 p0 c0 {4,S}
+
+pC4H7
+multiplicity 2
+1  *1 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     C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5     C u0 p0 c0 {4,S} {6,D} {9,S}
+6     C u0 p0 c0 {5,D} {10,S} {11,S}
+7     H u0 p0 c0 {4,S}
+8     H u0 p0 c0 {4,S}
+9     H u0 p0 c0 {5,S}
+10    H u0 p0 c0 {6,S}
+11    H u0 p0 c0 {6,S}
+
+aC4H7
+multiplicity 2
+1  *1 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     C u0 p0 c0 {1,S} {5,D} {7,S}
+5     C u0 p0 c0 {4,D} {6,S} {8,S}
+6     C u0 p0 c0 {5,S} {9,S} {10,S} {11,S}
+7     H u0 p0 c0 {4,S}
+8     H u0 p0 c0 {5,S}
+9     H u0 p0 c0 {6,S}
+10    H u0 p0 c0 {6,S}
+11    H u0 p0 c0 {6,S}
+
 C5H9O-3
 multiplicity 2
 1     C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
@@ -786,61 +864,75 @@ multiplicity 2
 10    H u0 p0 c0 {4,S}
 11    H u0 p0 c0 {4,S}
 
-C4H8-2
-1  *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
-2     C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
-3     C u0 p0 c0 {1,S} {4,D} {11,S}
-4     C u0 p0 c0 {2,S} {3,D} {12,S}
-5  *2 H u0 p0 c0 {1,S}
+C4H7-2
+multiplicity 2
+1     C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
+2     C u0 p0 c0 {1,S} {3,D} {8,S}
+3     C u0 p0 c0 {2,D} {4,S} {9,S}
+4  *3 C u1 p0 c0 {3,S} {10,S} {11,S}
+5     H u0 p0 c0 {1,S}
 6     H u0 p0 c0 {1,S}
 7     H u0 p0 c0 {1,S}
 8     H u0 p0 c0 {2,S}
-9     H u0 p0 c0 {2,S}
-10    H u0 p0 c0 {2,S}
-11    H u0 p0 c0 {3,S}
-12    H u0 p0 c0 {4,S}
+9     H u0 p0 c0 {3,S}
+10    H u0 p0 c0 {4,S}
+11    H u0 p0 c0 {4,S}
 
-C4H8-3
+C4H7-3
+multiplicity 2
 1     C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
 2     C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
-3  *1 C u0 p0 c0 {1,S} {4,D} {11,S}
-4     C u0 p0 c0 {2,S} {3,D} {12,S}
+3     C u0 p0 c0 {1,S} {4,D} {11,S}
+4  *3 C u1 p0 c0 {2,S} {3,D}
 5     H u0 p0 c0 {1,S}
 6     H u0 p0 c0 {1,S}
 7     H u0 p0 c0 {1,S}
 8     H u0 p0 c0 {2,S}
 9     H u0 p0 c0 {2,S}
 10    H u0 p0 c0 {2,S}
-11 *2 H u0 p0 c0 {3,S}
-12    H u0 p0 c0 {4,S}
+11    H u0 p0 c0 {3,S}
 
-C4H8-4
-1  *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
-2     C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
-3     C u0 p0 c0 {1,S} {4,D} {10,S}
-4     C u0 p0 c0 {3,D} {11,S} {12,S}
-5  *2 H u0 p0 c0 {1,S}
+C4H7-4
+multiplicity 2
+1     C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
+2  *3 C u1 p0 c0 {1,S} {3,S} {8,S}
+3     C u0 p0 c0 {2,S} {4,D} {9,S}
+4     C u0 p0 c0 {3,D} {10,S} {11,S}
+5     H u0 p0 c0 {1,S}
 6     H u0 p0 c0 {1,S}
-7     H u0 p0 c0 {2,S}
+7     H u0 p0 c0 {1,S}
 8     H u0 p0 c0 {2,S}
-9     H u0 p0 c0 {2,S}
-10    H u0 p0 c0 {3,S}
+9     H u0 p0 c0 {3,S}
+10    H u0 p0 c0 {4,S}
 11    H u0 p0 c0 {4,S}
-12    H u0 p0 c0 {4,S}
 
-C4H8-5
+C4H7-5
+multiplicity 2
 1     C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
 2     C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
 3     C u0 p0 c0 {1,S} {4,D} {10,S}
-4  *1 C u0 p0 c0 {3,D} {11,S} {12,S}
+4  *3 C u1 p0 c0 {3,D} {11,S}
 5     H u0 p0 c0 {1,S}
 6     H u0 p0 c0 {1,S}
 7     H u0 p0 c0 {2,S}
 8     H u0 p0 c0 {2,S}
 9     H u0 p0 c0 {2,S}
 10    H u0 p0 c0 {3,S}
-11 *2 H u0 p0 c0 {4,S}
-12    H u0 p0 c0 {4,S}
+11    H u0 p0 c0 {4,S}
+
+aC4H9
+multiplicity 2
+1     C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+2     C u0 p0 c0 {1,S} {3,D} {10,S}
+3     C u0 p0 c0 {2,D} {4,S} {11,S}
+4  *1 C u1 p0 c0 {3,S} {5,S} {6,S}
+5     H u0 p0 c0 {4,S}
+6     H u0 p0 c0 {4,S}
+7     H u0 p0 c0 {1,S}
+8     H u0 p0 c0 {1,S}
+9     H u0 p0 c0 {1,S}
+10    H u0 p0 c0 {2,S}
+11    H u0 p0 c0 {3,S}
 
 C5H10O
 1     C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
@@ -1261,14 +1353,6 @@ CH4b
 4    H u0 p0 c0 {1,S}
 5    H u0 p0 c0 {1,S}
 
-N2H3
-multiplicity 2
-1    N u0 p1 c0 {2,S} {4,S} {5,S}
-2 *1 N u1 p1 c0 {1,S} {3,S}
-3    H u0 p0 c0 {2,S}
-4    H u0 p0 c0 {1,S}
-5    H u0 p0 c0 {1,S}
-
 CH2CHNH
 multiplicity 2
 1 C u1 p0 c0 {2,S} {3,S} {4,S}
@@ -1333,19 +1417,101 @@ C4H10
 13     H u0 p0 c0 {4,S}
 14     H u0 p0 c0 {4,S}
 
-C4H8-6
-1     C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
-2     C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
-3  *1 C u0 p0 c0 {1,S} {4,D} {10,S}
-4     C u0 p0 c0 {3,D} {11,S} {12,S}
+C4H10b
+1      C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
+2   *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
+3      C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+4      C u0 p0 c0 {3,S} {12,S} {13,S} {14,S}
+5      H u0 p0 c0 {1,S}
+6      H u0 p0 c0 {1,S}
+7      H u0 p0 c0 {1,S}
+8   *2 H u0 p0 c0 {2,S}
+9      H u0 p0 c0 {2,S}
+10     H u0 p0 c0 {3,S}
+11     H u0 p0 c0 {3,S}
+12     H u0 p0 c0 {4,S}
+13     H u0 p0 c0 {4,S}
+14     H u0 p0 c0 {4,S}
+
+iC4H10
+1     C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2  *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3     C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
+4     C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
 5     H u0 p0 c0 {1,S}
-6     H u0 p0 c0 {1,S}
+6  *2 H u0 p0 c0 {2,S}
 7     H u0 p0 c0 {2,S}
 8     H u0 p0 c0 {2,S}
-9     H u0 p0 c0 {2,S}
-10 *2 H u0 p0 c0 {3,S}
+9     H u0 p0 c0 {3,S}
+10    H u0 p0 c0 {3,S}
+11    H u0 p0 c0 {3,S}
+12    H u0 p0 c0 {4,S}
+13    H u0 p0 c0 {4,S}
+14    H u0 p0 c0 {4,S}
+
+iC4H10b
+1  *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2     C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3     C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
+4     C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
+5  *2 H u0 p0 c0 {1,S}
+6     H u0 p0 c0 {2,S}
+7     H u0 p0 c0 {2,S}
+8     H u0 p0 c0 {2,S}
+9     H u0 p0 c0 {3,S}
+10    H u0 p0 c0 {3,S}
+11    H u0 p0 c0 {3,S}
+12    H u0 p0 c0 {4,S}
+13    H u0 p0 c0 {4,S}
+14    H u0 p0 c0 {4,S}
+
+pC4H9
+multiplicity 2
+1  *1 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     C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5     C u0 p0 c0 {4,S} {6,S} {9,S} {10,S}
+6     C u0 p0 c0 {5,S} {11,S} {12,S} {13,S}
+7     H u0 p0 c0 {4,S}
+8     H u0 p0 c0 {4,S}
+9     H u0 p0 c0 {5,S}
+10    H u0 p0 c0 {5,S}
+11    H u0 p0 c0 {6,S}
+12    H u0 p0 c0 {6,S}
+13    H u0 p0 c0 {6,S}
+
+ipC4H9
+multiplicity 2
+1  *1 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     C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+5     C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+6     C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+7     H u0 p0 c0 {4,S}
+8     H u0 p0 c0 {5,S}
+9     H u0 p0 c0 {5,S}
+10    H u0 p0 c0 {5,S}
+11    H u0 p0 c0 {6,S}
+12    H u0 p0 c0 {6,S}
+13    H u0 p0 c0 {6,S}
+
+tC4H9
+multiplicity 2
+1     C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
+2  *1 C u1 p0 c0 {1,S} {3,S} {4,S}
+3     C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+4     C u0 p0 c0 {2,S} {11,S} {12,S} {13,S}
+5     H u0 p0 c0 {1,S}
+6     H u0 p0 c0 {1,S}
+7     H u0 p0 c0 {1,S}
+8     H u0 p0 c0 {3,S}
+9     H u0 p0 c0 {3,S}
+10    H u0 p0 c0 {3,S}
 11    H u0 p0 c0 {4,S}
 12    H u0 p0 c0 {4,S}
+13    H u0 p0 c0 {4,S}
 
 C3H4-1
 1 *1 C u0 p0 c0 {2,D} {4,S} {5,S}
@@ -1357,16 +1523,40 @@ C3H4-1
 7    H u0 p0 c0 {3,S}
 
 C4H6
-1  C u0 p0 c0 {2,T} {5,S}
-2  C u0 p0 c0 {1,T} {3,S}
+1     C u0 p0 c0 {2,T} {5,S}
+2     C u0 p0 c0 {1,T} {3,S}
 3  *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S}
-4  C u0 p0 c0 {3,S} {8,S} {9,S} {10,S}
-5  H u0 p0 c0 {1,S}
+4     C u0 p0 c0 {3,S} {8,S} {9,S} {10,S}
+5     H u0 p0 c0 {1,S}
 6  *2 H u0 p0 c0 {3,S}
-7  H u0 p0 c0 {3,S}
-8  H u0 p0 c0 {4,S}
-9  H u0 p0 c0 {4,S}
-10 H u0 p0 c0 {4,S}
+7     H u0 p0 c0 {3,S}
+8     H u0 p0 c0 {4,S}
+9     H u0 p0 c0 {4,S}
+10    H u0 p0 c0 {4,S}
+
+C4H6-2
+1  *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
+2     C u0 p0 c0 {1,S} {3,T}
+3     C u0 p0 c0 {2,T} {4,S}
+4     C u0 p0 c0 {3,S} {8,S} {9,S} {10,S}
+5     H u0 p0 c0 {1,S}
+6  *2 H u0 p0 c0 {1,S}
+7     H u0 p0 c0 {1,S}
+8     H u0 p0 c0 {4,S}
+9     H u0 p0 c0 {4,S}
+10    H u0 p0 c0 {4,S}
+
+C4H5-2
+multiplicity 2
+1    C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+2    C u0 p0 c0 {1,S} {3,T}
+3    C u0 p0 c0 {2,T} {4,S}
+4 *1 C u1 p0 c0 {3,S} {5,S} {6,S}
+5    H u0 p0 c0 {4,S}
+6    H u0 p0 c0 {4,S}
+7    H u0 p0 c0 {1,S}
+8    H u0 p0 c0 {1,S}
+9    H u0 p0 c0 {1,S}
 
 CH3_p1
 multiplicity 2
@@ -1557,6 +1747,14 @@ multiplicity 2
 1 *1 N u1 p1 c0 {2,D}
 2    O u0 p2 c0 {1,D}
 
+N2H3
+multiplicity 2
+1    N u0 p1 c0 {2,S} {4,S} {5,S}
+2 *1 N u1 p1 c0 {1,S} {3,S}
+3    H u0 p0 c0 {2,S}
+4    H u0 p0 c0 {1,S}
+5    H u0 p0 c0 {1,S}
+
 N2H3_r
 multiplicity 2
 1 *1 N u1 p1 c0 {2,S} {3,S}
@@ -1747,3 +1945,206 @@ multiplicity 2
 4 S u0 p2 c0 {1,S} {5,S}
 5 H u0 p0 c0 {4,S}
 
+C5H12
+1     C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+2  *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S}
+3     C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
+4     C u0 p0 c0 {2,S} {5,S} {13,S} {14,S}
+5     C u0 p0 c0 {4,S} {15,S} {16,S} {17,S}
+6     H u0 p0 c0 {1,S}
+7     H u0 p0 c0 {1,S}
+8     H u0 p0 c0 {1,S}
+9  *2 H u0 p0 c0 {2,S}
+10    H u0 p0 c0 {3,S}
+11    H u0 p0 c0 {3,S}
+12    H u0 p0 c0 {3,S}
+13    H u0 p0 c0 {4,S}
+14    H u0 p0 c0 {4,S}
+15    H u0 p0 c0 {5,S}
+16    H u0 p0 c0 {5,S}
+17    H u0 p0 c0 {5,S}
+
+tC5H11
+multiplicity 2
+1     C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+2  *1 C u1 p0 c0 {1,S} {3,S} {4,S}
+3     C u0 p0 c0 {2,S} {9,S} {10,S} {11,S}
+4     C u0 p0 c0 {2,S} {5,S} {12,S} {13,S}
+5     C u0 p0 c0 {4,S} {14,S} {15,S} {16,S}
+6     H u0 p0 c0 {1,S}
+7     H u0 p0 c0 {1,S}
+8     H u0 p0 c0 {1,S}
+9     H u0 p0 c0 {3,S}
+10    H u0 p0 c0 {3,S}
+11    H u0 p0 c0 {3,S}
+12    H u0 p0 c0 {4,S}
+13    H u0 p0 c0 {4,S}
+14    H u0 p0 c0 {5,S}
+15    H u0 p0 c0 {5,S}
+16    H u0 p0 c0 {5,S}
+
+C5H10-1
+1     C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+2     C u0 p0 c0 {1,S} {3,D} {4,S}
+3     C u0 p0 c0 {2,D} {9,S} {10,S}
+4  *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S}
+5     C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+6     H u0 p0 c0 {1,S}
+7     H u0 p0 c0 {1,S}
+8     H u0 p0 c0 {1,S}
+9     H u0 p0 c0 {3,S}
+10    H u0 p0 c0 {3,S}
+11 *2 H u0 p0 c0 {4,S}
+12    H u0 p0 c0 {4,S}
+13    H u0 p0 c0 {5,S}
+14    H u0 p0 c0 {5,S}
+15    H u0 p0 c0 {5,S}
+
+C5H10-2
+1     C u0 p0 c0 {2,D} {6,S} {7,S}
+2     C u0 p0 c0 {1,D} {3,S} {8,S}
+3     C u0 p0 c0 {2,S} {4,S} {5,S} {9,S}
+4     C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+5  *1 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S}
+6     H u0 p0 c0 {1,S}
+7     H u0 p0 c0 {1,S}
+8     H u0 p0 c0 {2,S}
+9     H u0 p0 c0 {3,S}
+10    H u0 p0 c0 {4,S}
+11    H u0 p0 c0 {4,S}
+12    H u0 p0 c0 {4,S}
+13 *2 H u0 p0 c0 {5,S}
+14    H u0 p0 c0 {5,S}
+15    H u0 p0 c0 {5,S}
+
+C5H10-3
+1     C u0 p0 c0 {2,D} {6,S} {7,S}
+2     C u0 p0 c0 {1,D} {3,S} {8,S}
+3  *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S}
+4     C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+5     C u0 p0 c0 {3,S} {13,S} {14,S} {15,S}
+6     H u0 p0 c0 {1,S}
+7     H u0 p0 c0 {1,S}
+8     H u0 p0 c0 {2,S}
+9  *2 H u0 p0 c0 {3,S}
+10    H u0 p0 c0 {4,S}
+11    H u0 p0 c0 {4,S}
+12    H u0 p0 c0 {4,S}
+13    H u0 p0 c0 {5,S}
+14    H u0 p0 c0 {5,S}
+15    H u0 p0 c0 {5,S}
+
+C5H10-4
+1     C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+2     C u0 p0 c0 {1,S} {3,D} {9,S}
+3     C u0 p0 c0 {2,D} {4,S} {5,S}
+4  *1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+5     C u0 p0 c0 {3,S} {13,S} {14,S} {15,S}
+6     H u0 p0 c0 {1,S}
+7     H u0 p0 c0 {1,S}
+8     H u0 p0 c0 {1,S}
+9     H u0 p0 c0 {2,S}
+10 *2 H u0 p0 c0 {4,S}
+11    H u0 p0 c0 {4,S}
+12    H u0 p0 c0 {4,S}
+13    H u0 p0 c0 {5,S}
+14    H u0 p0 c0 {5,S}
+15    H u0 p0 c0 {5,S}
+
+C5H9-1
+multiplicity 2
+1     C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+2     C u0 p0 c0 {1,S} {3,D} {4,S}
+3     C u0 p0 c0 {2,D} {10,S} {11,S}
+4  *1 C u1 p0 c0 {2,S} {5,S} {6,S}
+5     H u0 p0 c0 {4,S}
+6     C u0 p0 c0 {4,S} {12,S} {13,S} {14,S}
+7     H u0 p0 c0 {1,S}
+8     H u0 p0 c0 {1,S}
+9     H u0 p0 c0 {1,S}
+10    H u0 p0 c0 {3,S}
+11    H u0 p0 c0 {3,S}
+12    H u0 p0 c0 {6,S}
+13    H u0 p0 c0 {6,S}
+14    H u0 p0 c0 {6,S}
+
+C5H9-2
+multiplicity 2
+1     C u0 p0 c0 {2,D} {8,S} {9,S}
+2     C u0 p0 c0 {1,D} {3,S} {10,S}
+3     C u0 p0 c0 {2,S} {4,S} {5,S} {11,S}
+4     C u0 p0 c0 {3,S} {12,S} {13,S} {14,S}
+5  *1 C u1 p0 c0 {3,S} {6,S} {7,S}
+6     H u0 p0 c0 {5,S}
+7     H u0 p0 c0 {5,S}
+8     H u0 p0 c0 {1,S}
+9     H u0 p0 c0 {1,S}
+10    H u0 p0 c0 {2,S}
+11    H u0 p0 c0 {3,S}
+12    H u0 p0 c0 {4,S}
+13    H u0 p0 c0 {4,S}
+14    H u0 p0 c0 {4,S}
+
+C5H9-3
+multiplicity 2
+1     C u0 p0 c0 {2,D} {6,S} {7,S}
+2     C u0 p0 c0 {1,D} {3,S} {8,S}
+3  *1 C u1 p0 c0 {2,S} {4,S} {5,S}
+4     C u0 p0 c0 {3,S} {9,S} {10,S} {11,S}
+5     C u0 p0 c0 {3,S} {12,S} {13,S} {14,S}
+6     H u0 p0 c0 {1,S}
+7     H u0 p0 c0 {1,S}
+8     H u0 p0 c0 {2,S}
+9     H u0 p0 c0 {4,S}
+10    H u0 p0 c0 {4,S}
+11    H u0 p0 c0 {4,S}
+12    H u0 p0 c0 {5,S}
+13    H u0 p0 c0 {5,S}
+14    H u0 p0 c0 {5,S}
+
+C5H9-4
+multiplicity 2
+1     C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+2     C u0 p0 c0 {1,S} {3,D} {11,S}
+3     C u0 p0 c0 {2,D} {4,S} {5,S}
+4     C u0 p0 c0 {3,S} {12,S} {13,S} {14,S}
+5  *1 C u1 p0 c0 {3,S} {6,S} {7,S}
+6     H u0 p0 c0 {5,S}
+7     H u0 p0 c0 {5,S}
+8     H u0 p0 c0 {1,S}
+9     H u0 p0 c0 {1,S}
+10    H u0 p0 c0 {1,S}
+11    H u0 p0 c0 {2,S}
+12    H u0 p0 c0 {4,S}
+13    H u0 p0 c0 {4,S}
+14    H u0 p0 c0 {4,S}
+
+C5H8
+1     C u0 p0 c0 {2,T} {6,S}
+2     C u0 p0 c0 {1,T} {3,S}
+3  *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S}
+4     C u0 p0 c0 {3,S} {8,S} {9,S} {10,S}
+5     C u0 p0 c0 {3,S} {11,S} {12,S} {13,S}
+6     H u0 p0 c0 {1,S}
+7  *2 H u0 p0 c0 {3,S}
+8     H u0 p0 c0 {4,S}
+9     H u0 p0 c0 {4,S}
+10    H u0 p0 c0 {4,S}
+11    H u0 p0 c0 {5,S}
+12    H u0 p0 c0 {5,S}
+13    H u0 p0 c0 {5,S}
+
+C5H7
+multiplicity 2
+1     C u0 p0 c0 {2,T} {6,S}
+2     C u0 p0 c0 {1,T} {3,S}
+3  *1 C u1 p0 c0 {2,S} {4,S} {5,S}
+4     C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
+5     C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+6     H u0 p0 c0 {1,S}
+7     H u0 p0 c0 {4,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}
+12    H u0 p0 c0 {5,S}
diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py
index 371690758c..18b59fcc8e 100644
--- a/input/kinetics/families/H_Abstraction/training/reactions.py
+++ b/input/kinetics/families/H_Abstraction/training/reactions.py
@@ -2603,3 +2603,302 @@
 """,
 )
 
+entry(
+    index = 1058,
+    label = "NH2 + C2H6 <=> NH3 + C2H5b",
+    degeneracy = 6,
+    kinetics = Arrhenius(A=(3.46e+13, 'cm^3/(mol*s)'), n=0, Ea=(13800, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R2) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1059,
+    label = "NH2 + C3H8 <=> NH3 + CH2CH2CH3",
+    degeneracy = 3,
+    kinetics = Arrhenius(A=(1.37e+13, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R3a) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1060,
+    label = "NH2 + C3H8 <=> NH3 + CH3CHCH3",
+    degeneracy = 2,
+    kinetics = Arrhenius(A=(1.48e+13, 'cm^3/(mol*s)'), n=0, Ea=(8533, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R3b) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1061,
+    label = "NH2 + C4H10 <=> NH3 + pC4H9",
+    degeneracy = 3,
+    kinetics = Arrhenius(A=(2.11e+13, 'cm^3/(mol*s)'), n=0, Ea=(9870, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R4a) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1062,
+    label = "NH2 + C4H10b <=> NH3 + CH3CHCH2CH3",
+    degeneracy = 2,
+    kinetics = Arrhenius(A=(1.72e+13, 'cm^3/(mol*s)'), n=0, Ea=(7770, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R4b) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1063,
+    label = "NH2 + iC4H10 <=> NH3 + ipC4H9",
+    degeneracy = 3,
+    kinetics = Arrhenius(A=(1.84e+13, 'cm^3/(mol*s)'), n=0, Ea=(10100, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R5a) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1064,
+    label = "NH2 + iC4H10b <=> NH3 + tC4H9",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.35e+13, 'cm^3/(mol*s)'), n=0, Ea=(6450, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R5b) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1065,
+    label = "NH2 + C5H12 <=> NH3 + tC5H11",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.76e+12, 'cm^3/(mol*s)'), n=0, Ea=(6450, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R6) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1066,
+    label = "NH2 + C3H6-3 <=> NH3 + vC3H5",
+    degeneracy = 2,
+    kinetics = Arrhenius(A=(1.42e+13, 'cm^3/(mol*s)'), n=0, Ea=(11900, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R7a) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1067,
+    label = "NH2 + C3H6 <=> NH3 + CH2CHCH2",
+    degeneracy = 3,
+    kinetics = Arrhenius(A=(1.50e+13, 'cm^3/(mol*s)'), n=0, Ea=(6670, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R7b) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1068,
+    label = "NH2 + C4H8-7 <=> NH3 + pC4H7",
+    degeneracy = 3,
+    kinetics = Arrhenius(A=(4.33e+13, 'cm^3/(mol*s)'), n=0, Ea=(8700, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R8) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1069,
+    label = "NH2 + C4H8-2 <=> NH3 + aC4H7",
+    degeneracy = 3,
+    kinetics = Arrhenius(A=(1.37e+13, 'cm^3/(mol*s)'), n=0, Ea=(8010, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R9) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1070,
+    label = "NH2 + C5H10-1 <=> NH3 + C5H9-1",
+    degeneracy = 2,
+    kinetics = Arrhenius(A=(6.14e+12, 'cm^3/(mol*s)'), n=0, Ea=(5810, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R10) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1071,
+    label = "NH2 + C5H10-2 <=> NH3 + C5H9-2",
+    degeneracy = 3,
+    kinetics = Arrhenius(A=(1.54e+13, 'cm^3/(mol*s)'), n=0, Ea=(9570, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R11a) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1072,
+    label = "NH2 + C5H10-3 <=> NH3 + C5H9-3",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(4.87e+12, 'cm^3/(mol*s)'), n=0, Ea=(5400, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R11b) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1073,
+    label = "NH2 + C5H10-4 <=> NH3 + C5H9-4",
+    degeneracy = 3,
+    kinetics = Arrhenius(A=(1.13e+13, 'cm^3/(mol*s)'), n=0, Ea=(7720, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R13) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1074,
+    label = "NH2 + C2H4 <=> NH3 + CHCH2",
+    degeneracy = 2,
+    kinetics = Arrhenius(A=(1.56e+13, 'cm^3/(mol*s)'), n=0, Ea=(13410, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R12) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1075,
+    label = "NH2 + C4H6 <=> NH3 + CHCCHCH3",
+    degeneracy = 2,
+    kinetics = Arrhenius(A=(1.62e+13, 'cm^3/(mol*s)'), n=0, Ea=(5975, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R14) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1076,
+    label = "NH2 + C4H6-2 <=> NH3 + C4H5-2",
+    degeneracy = 3,
+    kinetics = Arrhenius(A=(9.94e+13, 'cm^3/(mol*s)'), n=0, Ea=(8510, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R15) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)
+
+entry(
+    index = 1077,
+    label = "NH2 + C5H8 <=> NH3 + C5H7",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.67e+14, 'cm^3/(mol*s)'), n=0, Ea=(3270, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
+    rank = 3,
+    shortDesc = u"""CBS-QB3""",
+    longDesc =
+u"""
+(R16) in:
+K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
+doi: 10.1021/acs.jpca.6b12890
+""",
+)

From 4e179997afa935b7dab50c418bc531d7b1e368e3 Mon Sep 17 00:00:00 2001
From: alongd <alongd@mit.edu>
Date: Wed, 12 Jul 2017 09:52:42 -0400
Subject: [PATCH 04/38] Correcet units in R_Add_MB training reactions

for reactions taken from the Ethylamine library
---
 .../training/reactions.py                      | 18 +++++++++---------
 1 file changed, 9 insertions(+), 9 deletions(-)

diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py
index e683d81793..68fee692e9 100644
--- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py
+++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py
@@ -1198,12 +1198,12 @@
     index = 73,
     label = "CH2CHNH2 + H <=> CH2CH2NH2",
     degeneracy = 1,
-    kinetics = Arrhenius(A=(3.141e+07, 's^-1'), n=1.767, Ea=(3729, 'cal/mol'), T0=(1, 'K')),
+    kinetics = Arrhenius(A=(3.141e+07, 'cm^3/(mol*s)'), n=1.767, Ea=(3729, 'cal/mol'), T0=(1, 'K')),
     rank = 3,
-    shortDesc = u"""CBS-QB3""",
+    shortDesc = u"""Training reaction from kinetics library: Ethylamine""",
     longDesc = 
 u"""
-Ethylamine paper
+CBS-QB3
 """,
 )
 
@@ -1211,12 +1211,12 @@
     index = 74,
     label = "ethene + NH2 <=> CH2CH2NH2",
     degeneracy = 1,
-    kinetics = Arrhenius(A=(1.228e+03, 's^-1'), n=2.756, Ea=(1658, 'cal/mol'), T0=(1, 'K')),
+    kinetics = Arrhenius(A=(1.228e+03, 'cm^3/(mol*s)'), n=2.756, Ea=(1658, 'cal/mol'), T0=(1, 'K')),
     rank = 3,
-    shortDesc = u"""CBS-QB3""",
+    shortDesc = u"""Training reaction from kinetics library: Ethylamine""",
     longDesc = 
 u"""
-Ethylamine paper
+CBS-QB3
 """,
 )
 
@@ -1224,12 +1224,12 @@
     index = 75,
     label = "CH2NH + H <=> CH2NH2",
     degeneracy = 1,
-    kinetics = Arrhenius(A=(1.475e+08, 's^-1'), n=1.674, Ea=(2295, 'cal/mol'), T0=(1, 'K')),
+    kinetics = Arrhenius(A=(1.475e+08, 'cm^3/(mol*s)'), n=1.674, Ea=(2295, 'cal/mol'), T0=(1, 'K')),
     rank = 3,
-    shortDesc = u"""CBS-QB3""",
+    shortDesc = u"""Training reaction from kinetics library: Ethylamine""",
     longDesc = 
 u"""
-Ethylamine paper
+CBS-QB3
 """,
 )
 

From 5fb19bfd7b30882dfd852e2de5dd7ff510bf673a Mon Sep 17 00:00:00 2001
From: alongd <alongd@mit.edu>
Date: Wed, 18 Oct 2017 15:30:20 -0400
Subject: [PATCH 05/38] Degeneracy fixes in H_Abstraction training reactions

---
 .../H_Abstraction/training/reactions.py       | 84 +++++++++----------
 1 file changed, 42 insertions(+), 42 deletions(-)

diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py
index 18b59fcc8e..dae2d5e85e 100644
--- a/input/kinetics/families/H_Abstraction/training/reactions.py
+++ b/input/kinetics/families/H_Abstraction/training/reactions.py
@@ -285,7 +285,7 @@
 entry(
     index = 500,
     label = "CH2O + C4H7 <=> HCO_r3 + C4H8",
-    degeneracy = 2,
+    degeneracy = 4,
     kinetics = Arrhenius(
         A = (0.0613, 'cm^3/(mol*s)'),
         n = 3.95,
@@ -1189,7 +1189,7 @@
 entry(
     index = 539,
     label = "H2O2 + C3H5 <=> HO2 + C3H6",
-    degeneracy = 2,
+    degeneracy = 4,
     kinetics = Arrhenius(
         A = (0.0351, 'cm^3/(mol*s)', '*|/', 3),
         n = 4.22,
@@ -1875,7 +1875,7 @@
 entry(
     index = 1230,
     label = "NH + CH4b <=> NH2b + CH3_p1",
-    degeneracy = 1,
+    degeneracy = 4,
     kinetics = Arrhenius(
         A = (9e13, 'cm^3/(mol*s)', '*|/', 1.5),
         n = 0,
@@ -1900,7 +1900,7 @@
 entry(
     index = 1231,
     label = "NH + C2H6 <=> NH2b + C2H5b",
-    degeneracy = 1,
+    degeneracy = 6,
     kinetics = Arrhenius(
         A = (7e13, 'cm^3/(mol*s)', '*|/', 1.75),
         n = 0,
@@ -1949,7 +1949,7 @@
 entry(
     index = 1011,
     label = "CH4b + SH <=> CH3_p1 + H2S",
-    degeneracy = 1,
+    degeneracy = 4,
     kinetics = Arrhenius(
         A = (4.69e+02, 'cm^3/(mol*s)'),
         n = 3.02,
@@ -1969,7 +1969,7 @@
 entry(
     index = 1012,
     label = "C2H6 + SH <=> C2H5b + H2S",
-    degeneracy = 1,
+    degeneracy = 6,
     kinetics = Arrhenius(
         A = (2.63e+02, 'cm^3/(mol*s)'),
         n = 3.41,
@@ -1989,7 +1989,7 @@
 entry(
     index = 1013,
     label = "C3H8 + SH <=> CH2CH2CH3 + H2S",
-    degeneracy = 1,
+    degeneracy = 6,
     kinetics = Arrhenius(
         A = (5.12e+02, 'cm^3/(mol*s)'),
         n = 3.39,
@@ -2009,7 +2009,7 @@
 entry(
     index = 1014,
     label = "C3H8 + SH <=> CH3CHCH3 + H2S",
-    degeneracy = 1,
+    degeneracy = 2,
     kinetics = Arrhenius(
         A = (3.16e+06, 'cm^3/(mol*s)'),
         n = 1.79,
@@ -2029,7 +2029,7 @@
 entry(
     index = 1015,
     label = "C4H10 + SH <=> CH3CHCH2CH3 + H2S",
-    degeneracy = 1,
+    degeneracy = 4,
     kinetics = Arrhenius(
         A = (1.94e+04, 'cm^3/(mol*s)'),
         n = 2.53,
@@ -2049,7 +2049,7 @@
 entry(
     index = 1016,
     label = "C2H4 + SH <=> CHCH2 + H2S",
-    degeneracy = 1,
+    degeneracy = 4,
     kinetics = Arrhenius(
         A = (1.78e-01, 'cm^3/(mol*s)'),
         n = 3.31,
@@ -2069,7 +2069,7 @@
 entry(
     index = 1017,
     label = "C3H6 + SH <=> CH2CHCH2 + H2S",
-    degeneracy = 1,
+    degeneracy = 3,
     kinetics = Arrhenius(
         A = (1.20e+00, 'cm^3/(mol*s)'),
         n = 3.79,
@@ -2089,7 +2089,7 @@
 entry(
     index = 1018,
     label = "C4H8-4 + SH <=> CH2CHCHCH3 + H2S",
-    degeneracy = 1,
+    degeneracy = 2,
     kinetics = Arrhenius(
         A = (1.32e+01, 'cm^3/(mol*s)'),
         n = 3.40,
@@ -2129,7 +2129,7 @@
 entry(
     index = 1020,
     label = "C3H4-1 + SH <=> CH2CCH + H2S",
-    degeneracy = 1,
+    degeneracy = 4,
     kinetics = Arrhenius(
         A = (1.51e+02, 'cm^3/(mol*s)'),
         n = 3.37,
@@ -2149,7 +2149,7 @@
 entry(
     index = 1022,
     label = "C4H6 + SH <=> CHCCHCH3 + H2S",
-    degeneracy = 1,
+    degeneracy = 2,
     kinetics = Arrhenius(
         A = (6.62e+01, 'cm^3/(mol*s)'),
         n = 3.32,
@@ -2169,7 +2169,7 @@
 entry(
     index = 1023,
     label = "O_rad + HNCN <=> OH_p23 + NCN",
-    degeneracy = 4,
+    degeneracy = 1,
     kinetics = Arrhenius(A=(1.48e+22, 'cm^3/(mol*s)'), n=-3.37, Ea=(5429, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')),
     rank = 2,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2199,7 +2199,7 @@
 entry(
     index = 1025,
     label = "N + H2 <=> NH_p + H_p",
-    degeneracy = 1,
+    degeneracy = 2,
     kinetics = Arrhenius(A=(1.60e+14, 'cm^3/(mol*s)'), n=0, Ea=(25138, 'cal/mol'), T0=(1, 'K')),
     rank = 1,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2212,7 +2212,7 @@
 entry(
     index = 1026,
     label = "N2H4 + NO <=> N2H3 + HNO_p",
-    degeneracy = 1,
+    degeneracy = 4,
     kinetics = Arrhenius(A=(6.44e+01, 'cm^3/(mol*s)'), n=3.16, Ea=(30488, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
     rank = 2,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2241,7 +2241,7 @@
 entry(
     index = 1028,
     label = "N2H4 + NO2 <=> N2H3 + HONO_p",
-    degeneracy = 1,
+    degeneracy = 8,
     kinetics = Arrhenius(A=(3.23e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(763, 'cal/mol'), T0=(1, 'K'), Tmin = (250, 'K'), Tmax = (2500, 'K')),
     rank = 2,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2256,7 +2256,7 @@
 entry(
     index = 1029,
     label = "N2H4 + NO3 <=> N2H3 + HNO3",
-    degeneracy = 1,
+    degeneracy = 12,
     kinetics = Arrhenius(A=(1.28e+04, 'cm^3/(mol*s)'), n=2.53, Ea=(-2947, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')),
     rank = 2,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2272,7 +2272,7 @@
 entry(
     index = 1030,
     label = "NH3_r + NO <=> NH2_p + HNO_p",
-    degeneracy = 1,
+    degeneracy = 3,
     kinetics = Arrhenius(A=(1.04e+07, 'cm^3/(mol*s)'), n=1.73, Ea=(56544, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')),
     rank = 2,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2287,7 +2287,7 @@
 entry(
     index = 1031,
     label = "NH2 + H2 <=> NH3 + H_p",
-    degeneracy = 1,
+    degeneracy = 2,
     kinetics = Arrhenius(A=(3.23e+05, 'cm^3/(mol*s)'), n=2.23, Ea=(7168, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')),
     rank = 2,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2302,7 +2302,7 @@
 entry(
     index = 1032,
     label = "NH2 + CH4b <=> NH3 + CH3_p1",
-    degeneracy = 1,
+    degeneracy = 4,
     kinetics = Arrhenius(A=(1.36e+04, 'cm^3/(mol*s)'), n=2.87, Ea=(10691, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')),
     rank = 2,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2317,7 +2317,7 @@
 entry(
     index = 1033,
     label = "NH2 + H2O <=> NH3 + OH_p1",
-    degeneracy = 1,
+    degeneracy = 2,
     kinetics = Arrhenius(A=(2.62e+13, 'cm^3/(mol*s)'), n=0, Ea=(16846, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')),
     rank = 2,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2334,7 +2334,7 @@
 entry(
     index = 1036,
     label = "H2S_r + H <=> SH_p1 + H2_p",
-    degeneracy = 1,
+    degeneracy = 2,
     kinetics = Arrhenius(A=(3.5e+07, 'cm^3/(mol*s)'), n=1.94, Ea=(904, 'cal/mol'), T0=(1, 'K'), Tmin = (190, 'K'), Tmax = (2237, 'K')),
     rank = 1,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2349,7 +2349,7 @@
 entry(
     index = 1037,
     label = "H2S_r + S_rad <=> SH_p1 + SH",
-    degeneracy = 1,
+    degeneracy = 2,
     kinetics = Arrhenius(A=(3.7e+06, 'cm^3/(mol*s)'), n=2.297, Ea=(9010, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')),
     rank = 2,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2363,7 +2363,7 @@
 entry(
     index = 1038,
     label = "H2 + S_rad <=> SH + H_p",
-    degeneracy = 1,
+    degeneracy = 2,
     kinetics = Arrhenius(A=(1.58e+14, 'cm^3/(mol*s)'), n=0, Ea=(19700, 'cal/mol'), T0=(1, 'K'), Tmin = (2740, 'K'), Tmax = (3570, 'K')),
     rank = 1,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2377,7 +2377,7 @@
 entry(
     index = 1039,
     label = "CH4b + S_rad <=> SH + CH3_p1",
-    degeneracy = 1,
+    degeneracy = 4,
     kinetics = Arrhenius(A=(2.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(19910, 'cal/mol'), T0=(1, 'K'), Tmin = (830, 'K'), Tmax = (2500, 'K')),
     rank = 1,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2392,7 +2392,7 @@
 entry(
     index = 1040,
     label = "C2H6 + S_rad <=> SH + C2H5b",
-    degeneracy = 1,
+    degeneracy = 6,
     kinetics = Arrhenius(A=(1.23e+14, 'cm^3/(mol*s)'), n=0, Ea=(14750, 'cal/mol'), T0=(1, 'K'), Tmin = (830, 'K'), Tmax = (2500, 'K')),
     rank = 1,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2407,7 +2407,7 @@
 entry(
     index = 1044,
     label = "HSSH_r12 + H <=> HSS_p1 + H2_p",
-    degeneracy = 1,
+    degeneracy = 2,
     kinetics = Arrhenius(A=(9.56e+00, 'cm^3/(mol*s)'), n=3.370, Ea=(-1672, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')),
     rank = 3,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2421,7 +2421,7 @@
 entry(
     index = 1045,
     label = "HSSH_r12 + SH <=> H2S + HSS_p1",
-    degeneracy = 1,
+    degeneracy = 2,
     kinetics = Arrhenius(A=(6.40e+03, 'cm^3/(mol*s)'), n=2.980, Ea=(-1480, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')),
     rank = 3,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2435,7 +2435,7 @@
 entry(
     index = 1046,
     label = "HSSH_r12 + S_rad <=> HSS_p1 + SH",
-    degeneracy = 1,
+    degeneracy = 2,
     kinetics = Arrhenius(A=(6.40e+03, 'cm^3/(mol*s)'), n=2.980, Ea=(-1480, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')),
     rank = 3,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2505,7 +2505,7 @@
 entry(
     index = 1051,
     label = "CH2O + NO2 <=> CHO_p1 + HONO_p",
-    degeneracy = 3,
+    degeneracy = 4,
     kinetics = Arrhenius(A=(1.42e-7, 'cm^3/(mol*s)'), n=5.64, Ea=(9221, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (3000, 'K')),
     rank = 2,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2591,7 +2591,7 @@
 entry(
     index = 1057,
     label = "CH3SH_r2 + H <=> CH2SH_p + H2_p",
-    degeneracy = 1,
+    degeneracy = 3,
     kinetics = Arrhenius(A=(4.16e+03, 'cm^3/(mol*s)'), n=2.925, Ea=(4747, 'cal/mol'), T0=(1, 'K'), Tmin = (250, 'K'), Tmax = (3000, 'K')),
     rank = 2,
     shortDesc = u"""Training reaction from kinetics library: SOxNOx""",
@@ -2621,7 +2621,7 @@
 entry(
     index = 1059,
     label = "NH2 + C3H8 <=> NH3 + CH2CH2CH3",
-    degeneracy = 3,
+    degeneracy = 6,
     kinetics = Arrhenius(A=(1.37e+13, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
     rank = 3,
     shortDesc = u"""CBS-QB3""",
@@ -2651,7 +2651,7 @@
 entry(
     index = 1061,
     label = "NH2 + C4H10 <=> NH3 + pC4H9",
-    degeneracy = 3,
+    degeneracy = 6,
     kinetics = Arrhenius(A=(2.11e+13, 'cm^3/(mol*s)'), n=0, Ea=(9870, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
     rank = 3,
     shortDesc = u"""CBS-QB3""",
@@ -2666,7 +2666,7 @@
 entry(
     index = 1062,
     label = "NH2 + C4H10b <=> NH3 + CH3CHCH2CH3",
-    degeneracy = 2,
+    degeneracy = 4,
     kinetics = Arrhenius(A=(1.72e+13, 'cm^3/(mol*s)'), n=0, Ea=(7770, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
     rank = 3,
     shortDesc = u"""CBS-QB3""",
@@ -2681,7 +2681,7 @@
 entry(
     index = 1063,
     label = "NH2 + iC4H10 <=> NH3 + ipC4H9",
-    degeneracy = 3,
+    degeneracy = 9,
     kinetics = Arrhenius(A=(1.84e+13, 'cm^3/(mol*s)'), n=0, Ea=(10100, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
     rank = 3,
     shortDesc = u"""CBS-QB3""",
@@ -2771,7 +2771,7 @@
 entry(
     index = 1069,
     label = "NH2 + C4H8-2 <=> NH3 + aC4H7",
-    degeneracy = 3,
+    degeneracy = 6,
     kinetics = Arrhenius(A=(1.37e+13, 'cm^3/(mol*s)'), n=0, Ea=(8010, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
     rank = 3,
     shortDesc = u"""CBS-QB3""",
@@ -2801,7 +2801,7 @@
 entry(
     index = 1071,
     label = "NH2 + C5H10-2 <=> NH3 + C5H9-2",
-    degeneracy = 3,
+    degeneracy = 6,
     kinetics = Arrhenius(A=(1.54e+13, 'cm^3/(mol*s)'), n=0, Ea=(9570, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
     rank = 3,
     shortDesc = u"""CBS-QB3""",
@@ -2831,7 +2831,7 @@
 entry(
     index = 1073,
     label = "NH2 + C5H10-4 <=> NH3 + C5H9-4",
-    degeneracy = 3,
+    degeneracy = 6,
     kinetics = Arrhenius(A=(1.13e+13, 'cm^3/(mol*s)'), n=0, Ea=(7720, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
     rank = 3,
     shortDesc = u"""CBS-QB3""",
@@ -2846,7 +2846,7 @@
 entry(
     index = 1074,
     label = "NH2 + C2H4 <=> NH3 + CHCH2",
-    degeneracy = 2,
+    degeneracy = 4,
     kinetics = Arrhenius(A=(1.56e+13, 'cm^3/(mol*s)'), n=0, Ea=(13410, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
     rank = 3,
     shortDesc = u"""CBS-QB3""",
@@ -2876,7 +2876,7 @@
 entry(
     index = 1076,
     label = "NH2 + C4H6-2 <=> NH3 + C4H5-2",
-    degeneracy = 3,
+    degeneracy = 6,
     kinetics = Arrhenius(A=(9.94e+13, 'cm^3/(mol*s)'), n=0, Ea=(8510, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
     rank = 3,
     shortDesc = u"""CBS-QB3""",

From cd6045464822111a8fcfe3a603badb138f2e68a7 Mon Sep 17 00:00:00 2001
From: alongd <alongd@mit.edu>
Date: Fri, 27 Oct 2017 21:13:29 -0400
Subject: [PATCH 06/38] Added C3H8b group to H_Abs training

With the hydrogen on the primary carbon labeled.
Canged two entries accordingly.
---
 .../families/H_Abstraction/training/dictionary.txt  | 13 +++++++++++++
 .../families/H_Abstraction/training/reactions.py    |  4 ++--
 2 files changed, 15 insertions(+), 2 deletions(-)

diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt
index bba8cbe9d1..fcb4146cf0 100644
--- a/input/kinetics/families/H_Abstraction/training/dictionary.txt
+++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt
@@ -122,6 +122,19 @@ C3H8
 10    H u0 p0 c0 {3,S}
 11    H u0 p0 c0 {3,S}
 
+C3H8b
+1     C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2  *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3     C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
+4     H u0 p0 c0 {1,S}
+5     H u0 p0 c0 {1,S}
+6  *2 H u0 p0 c0 {2,S}
+7     H u0 p0 c0 {2,S}
+8     H u0 p0 c0 {2,S}
+9     H u0 p0 c0 {3,S}
+10    H u0 p0 c0 {3,S}
+11    H u0 p0 c0 {3,S}
+
 C5H9O
 multiplicity 2
 1     C u0 p0 c0 {2,S} {3,S} {4,S} {6,S}
diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py
index dae2d5e85e..fd4fa511b4 100644
--- a/input/kinetics/families/H_Abstraction/training/reactions.py
+++ b/input/kinetics/families/H_Abstraction/training/reactions.py
@@ -1988,7 +1988,7 @@
 
 entry(
     index = 1013,
-    label = "C3H8 + SH <=> CH2CH2CH3 + H2S",
+    label = "C3H8b + SH <=> CH2CH2CH3 + H2S",
     degeneracy = 6,
     kinetics = Arrhenius(
         A = (5.12e+02, 'cm^3/(mol*s)'),
@@ -2620,7 +2620,7 @@
 
 entry(
     index = 1059,
-    label = "NH2 + C3H8 <=> NH3 + CH2CH2CH3",
+    label = "NH2 + C3H8b <=> NH3 + CH2CH2CH3",
     degeneracy = 6,
     kinetics = Arrhenius(A=(1.37e+13, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')),
     rank = 3,

From 0ef83be5476605d013690080fad069b624b2b65a Mon Sep 17 00:00:00 2001
From: alongd <alongd@mit.edu>
Date: Fri, 27 Oct 2017 21:14:32 -0400
Subject: [PATCH 07/38] Corrected training reaction in H_Abs

the correct group giving CH3CHCH2CH3 is C4H10b and not C4H10
---
 input/kinetics/families/H_Abstraction/training/reactions.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py
index fd4fa511b4..362bf1b812 100644
--- a/input/kinetics/families/H_Abstraction/training/reactions.py
+++ b/input/kinetics/families/H_Abstraction/training/reactions.py
@@ -2028,7 +2028,7 @@
 
 entry(
     index = 1015,
-    label = "C4H10 + SH <=> CH3CHCH2CH3 + H2S",
+    label = "C4H10b + SH <=> CH3CHCH2CH3 + H2S",
     degeneracy = 4,
     kinetics = Arrhenius(
         A = (1.94e+04, 'cm^3/(mol*s)'),

From af450f1ad3716bcdc9a39a3aac71a37a4e80859c Mon Sep 17 00:00:00 2001
From: Alon Grinberg Dana <alongd@mit.edu>
Date: Thu, 16 Nov 2017 14:06:25 -0500
Subject: [PATCH 08/38] Removed unnecessary forbidded groups (#223)

- Commented out groups were deleted (N_monorad_3singleBonds),
(N_birad_singlet_2singleBonds)
- The `[C]` comment was removed, it is no longer true after updating all
[C] in RMG to the correct adjList.
- forbidden structures from former EA simulations were removed, thy are
no longer problematic in the updated RMG version.
---
 input/forbiddenStructures.py | 140 +----------------------------------
 1 file changed, 1 insertion(+), 139 deletions(-)

diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py
index fe59266d12..3163d844bb 100644
--- a/input/forbiddenStructures.py
+++ b/input/forbiddenStructures.py
@@ -35,37 +35,6 @@
 """,
 )
 
-#entry(
-#    label = "N_monorad_3singleBonds",
-#    group = 
-#"""
-#1 N u1 p0 {2,S} {3,S} {4,S}
-#2 R ux {1,S}
-#3 R ux {1,S}
-#4 R ux {1,S}
-#""",
-#    shortDesc = u"""""",
-#    longDesc = 
-#u"""
-#restricts H2NO, see RMG-Py issue #514
-#""",
-#)
-
-#entry(
-#    label = "N_birad_singlet_2singleBonds",
-#    group = 
-#"""
-#1 N u0 p1 {2,S} {3,S}
-#2 R ux {1,S}
-#3 R ux {1,S}
-#""",
-#    shortDesc = u"""""",
-#    longDesc = 
-#u"""
-#restricts NH3, see RMG-Py issue #514
-#""",
-#)
-
 entry(
     label = "N_birad_triplet_2singleBonds",
     group = 
@@ -90,7 +59,7 @@
     shortDesc = u"""""",
     longDesc = 
 u"""
-restricts [C], see RMG-Py issue #514
+
 """,
 )
 
@@ -336,113 +305,6 @@
 # """,
 # )
 
-entry(
-    label = "3H-Pyrazol",
-    group = 
-"""
-multiplicity [2,3,4,5]
-1 C ux {2,[S,D]} {5,[S,D]}
-2 C ux {1,[S,D]} {3,[S,D]}
-3 C ux {2,[S,D]} {4,[S,D]}
-4 N ux {3,[S,D]} {5,[S,D]}
-5 N ux {1,[S,D]} {4,[S,D]}
-""",
-    shortDesc = u"""""",
-    longDesc = 
-u"""
-EA sims (xa1450 & xa1451) crashed with error: Invalid k(E) values computed for path reaction "C(=[CH])[N]N=C(1479) <=> C1[CH]C=N[N]1(1659)"
-EA sims (xa1452 & xa1453) crashed with error: Invalid k(E) values computed for path reaction "C(=[CH])[N]N=C(1478) <=> C1C=C[N][N]1(1824)"
-See RMG-Py issue #253
-""",
-)
-
-entry(
-    label = "C=N[N]C#[C]",
-    group = 
-"""
-multiplicity [3]
-1 C u0 p0 c0 {2,D} {6,S} {7,S}
-2 N u0 p1 c0 {1,D} {3,S}
-3 N u1 p1 c0 {2,S} {4,S}
-4 C u0 p0 c0 {3,S} {5,T}
-5 C u1 p0 c0 {4,T}
-6 H u0 p0 c0 {1,S}
-7 H u0 p0 c0 {1,S}
-""",
-    shortDesc = u"""""",
-    longDesc = 
-u"""
-EA sims (xa1456-xa1459) crashed with error:
-Did not find reverse reaction in reaction family H_Abstraction for reaction <Molecule "N(=C=[CH])N=[CH]"> + <Molecule "C=N[N]C#[C]"> <=> <Molecule "C=N[N]C#C"> + <Molecule "N(=C=[C])N=[CH]">.
-See RMG-Py issue #806
-""",
-)
-
-entry(
-    label = "C1=CO[N][N]1",
-    group = 
-"""
-multiplicity [3]
-1 C u0 p0 c0 {2,D} {5,S} {6,S}
-2 C u0 p0 c0 {1,D} {3,S} {7,S}
-3 O u0 p2 c0 {2,S} {4,S}
-4 N u1 p1 c0 {3,S} {5,S}
-5 N u1 p1 c0 {1,S} {4,S}
-6 H u0 p0 c0 {1,S}
-7 H u0 p0 c0 {2,S}
-""",
-    shortDesc = u"""""",
-    longDesc = 
-u"""
-EA sims (xa1462-xa1465) crashed with error:
-Invalid k(E) values computed for path reaction "C(=[CH])N=[N+][O-](2989) <=> C1=CO[N][N]1(3358)".
-""",
-)
-
-entry(
-    label = "C1N[C](N1)[O]",
-    group = 
-"""
-multiplicity [3]
-1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S}
-2 N u0 p1 c0 {1,S} {3,S} {8,S}
-3 C u1 p0 c0 {2,S} {4,S} {5,S}
-4 N u0 p1 c0 {1,S} {3,S} {9,S}
-5 O u1 p2 c0 {3,S}
-6 H u0 p0 c0 {1,S}
-7 H u0 p0 c0 {1,S}
-8 H u0 p0 c0 {2,S}
-9 H u0 p0 c0 {4,S}
-""",
-    shortDesc = u"""""",
-    longDesc = 
-u"""
-EA sim (xa1467) crashed with error:
-Mcoll = numpy.zeros((Nisom,Ngrains,NJ,Ngrains,NJ), numpy.float64)
-""",
-)
-
-entry(
-    label = "C(=[CH])[O-][N+]#N",
-    group = 
-"""
-multiplicity [2]
-1 C u0 p0 c0 {2,D} {4,S} {7,S}
-2 C u1 p0 c0 {1,D} {3,S}
-3 H u0 p0 c0 {2,S}
-4 O u0 p2 c-1 {1,S} {5,S}
-5 N u0 p0 c+1 {4,S} {6,T}
-6 N u0 p1 c0 {5,T}
-7 H u0 p0 c0 {1,S}
-""",
-    shortDesc = u"""""",
-    longDesc = 
-u"""
-EA sim (xa1479) crashed with error:
-Invalid k(E) values computed for path reaction "C(=[CH])[O-][N+]#N(6454) <=> c1cn[n+][o-]1(6594)".
-""",
-)
-
 entry(
     label = "cyclobutyne",
     group =

From 00d34600ff2689819737d6148030b53cd86b1fa6 Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 14:16:13 -0500
Subject: [PATCH 09/38] Corrected rxn 6 in Fulvene_H library, the product of
 which referred to the wrong adjacency list in the species dictionary, causing
 that reaction to appear as if it didn't match any RMG reaction family.

---
 input/kinetics/libraries/Fulvene_H/reactions.py | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/input/kinetics/libraries/Fulvene_H/reactions.py b/input/kinetics/libraries/Fulvene_H/reactions.py
index e1519ea186..92382ffd43 100644
--- a/input/kinetics/libraries/Fulvene_H/reactions.py
+++ b/input/kinetics/libraries/Fulvene_H/reactions.py
@@ -64,7 +64,7 @@
 
 entry(
     index = 6,
-    label = "C5H5CH2-1 <=> C5H5CH2-3",
+    label = "C5H5CH2-1 <=> C5H5CH2-2",
     degeneracy = 1,
     kinetics = Arrhenius(A=(2.23e+07, 's^-1'), n=1.54, Ea=(13.4, 'kcal/mol'), T0=(1, 'K')),
 )
@@ -95,5 +95,4 @@
     label = "cyC6H7 <=> benzene + H",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.84e+09, 's^-1'), n=1.3, Ea=(27.4, 'kcal/mol'), T0=(1, 'K')),
-)
-
+)
\ No newline at end of file

From 0be4dfae6a7206c993ecdf3d086bb64907a59344 Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 14:18:52 -0500
Subject: [PATCH 10/38] Fixed a mistake in the adjacency list of one of the
 species in the C3 library.

---
 input/kinetics/libraries/C3/dictionary.txt | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/input/kinetics/libraries/C3/dictionary.txt b/input/kinetics/libraries/C3/dictionary.txt
index 9e23637863..a906b06eef 100644
--- a/input/kinetics/libraries/C3/dictionary.txt
+++ b/input/kinetics/libraries/C3/dictionary.txt
@@ -556,15 +556,15 @@ multiplicity 2
 
 prod_17
 multiplicity 2
-1  C u1 p0 c0 {3,S} {5,S} {6,S}
+1  C u0 p0 c0 {3,D} {5,S} {6,S}
 2  C u0 p0 c0 {3,S} {4,S} {7,D}
-3  C u0 p0 c0 {1,S} {2,S} {8,S} {9,S}
-4  C u0 p0 c0 {2,S} {5,D} {14,S}
-5  C u0 p0 c0 {1,S} {4,D} {13,S}
+3  C u0 p0 c0 {1,D} {2,S} {8,S}
+4  C u1 p0 c0 {2,S} {5,S} {14,S}
+5  C u0 p0 c0 {1,S} {4,S} {13,S} {9,S}
 6  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
 7  C u0 p0 c0 {2,D} {15,S} {16,S}
 8  H u0 p0 c0 {3,S}
-9  H u0 p0 c0 {3,S}
+9  H u0 p0 c0 {5,S}
 10 H u0 p0 c0 {6,S}
 11 H u0 p0 c0 {6,S}
 12 H u0 p0 c0 {6,S}

From 5b3db12b04a1c29b30bcfa7ad3892d0172d8e61b Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 14:20:54 -0500
Subject: [PATCH 11/38] Fixed mislabeled product in C10H11 library

---
 input/kinetics/libraries/C10H11/reactions.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/input/kinetics/libraries/C10H11/reactions.py b/input/kinetics/libraries/C10H11/reactions.py
index 962d8ae499..66fc3d9642 100644
--- a/input/kinetics/libraries/C10H11/reactions.py
+++ b/input/kinetics/libraries/C10H11/reactions.py
@@ -354,7 +354,7 @@
 
 entry(
     index = 39,
-    label = "pdt14 <=> pdt33",
+    label = "pdt16 <=> pdt33",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.18e+07, 's^-1'), n=1.8, Ea=(15.8, 'kcal/mol'), T0=(1, 'K')),
     longDesc = 

From 2e8bf8a64465d7ed0f507db50f6126ad4a24fd6c Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 14:22:03 -0500
Subject: [PATCH 12/38] Fixed adjacency list for INDENYL_ADD4 in C10H11 kinetic
 library

---
 input/kinetics/libraries/C10H11/dictionary.txt | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/input/kinetics/libraries/C10H11/dictionary.txt b/input/kinetics/libraries/C10H11/dictionary.txt
index f13649a900..f7b885daa1 100644
--- a/input/kinetics/libraries/C10H11/dictionary.txt
+++ b/input/kinetics/libraries/C10H11/dictionary.txt
@@ -187,15 +187,15 @@ INDENYL_ADD4
 multiplicity 2
 1  C u0 p0 c0 {2,S} {3,S} {7,S} {10,S}
 2  C u0 p0 c0 {1,S} {5,S} {6,D}
-3  C u1 p0 c0 {1,S} {4,S} {6,S}
-4  C u0 p0 c0 {3,S} {5,S} {11,S} {12,S}
+3  C u0 p0 c0 {1,S} {4,S} {6,S} {11,S}
+4  C u1 p0 c0 {3,S} {5,S} {12,S}
 5  C u0 p0 c0 {2,S} {4,S} {8,D}
 6  C u0 p0 c0 {2,D} {3,S} {13,S}
 7  C u0 p0 c0 {1,S} {9,D} {14,S}
 8  C u0 p0 c0 {5,D} {9,S} {15,S}
 9  C u0 p0 c0 {7,D} {8,S} {16,S}
 10 H u0 p0 c0 {1,S}
-11 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {3,S}
 12 H u0 p0 c0 {4,S}
 13 H u0 p0 c0 {6,S}
 14 H u0 p0 c0 {7,S}

From c1de690f2b3dffa9e41b84a36d8fc65b4a200df9 Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 14:35:47 -0500
Subject: [PATCH 13/38] Removed parentheses in species names from kislovB
 library, otherwise RMG will crash when this library is used as a seed
 mechanism.

---
 .../kinetics/libraries/kislovB/dictionary.txt | 52 +++++++++----------
 input/kinetics/libraries/kislovB/reactions.py | 50 +++++++++---------
 2 files changed, 51 insertions(+), 51 deletions(-)

diff --git a/input/kinetics/libraries/kislovB/dictionary.txt b/input/kinetics/libraries/kislovB/dictionary.txt
index 11e89da486..2b7a068d75 100755
--- a/input/kinetics/libraries/kislovB/dictionary.txt
+++ b/input/kinetics/libraries/kislovB/dictionary.txt
@@ -1,4 +1,4 @@
-C3H3(9)
+C3H3_9
 multiplicity 2
 1 C u1 p0 c0 {2,S} {4,S} {5,S}
 2 C u0 p0 c0 {1,S} {3,T}
@@ -7,7 +7,7 @@ multiplicity 2
 5 H u0 p0 c0 {1,S}
 6 H u0 p0 c0 {3,S}
 
-C9H9(24)
+C9H9_24
 multiplicity 2
 1  C u0 p0 c0 {2,S} {4,S} {5,S} {10,S}
 2  C u0 p0 c0 {1,S} {3,S} {6,S} {11,S}
@@ -28,7 +28,7 @@ multiplicity 2
 17 H u0 p0 c0 {9,S}
 18 H u0 p0 c0 {7,S}
 
-C9H7(18)
+C9H7_18
 multiplicity 2
 1  C u0 p0 c0 {2,S} {8,S} {10,S} {11,S}
 2  C u0 p0 c0 {1,S} {3,B} {7,B}
@@ -47,7 +47,7 @@ multiplicity 2
 15 H u0 p0 c0 {6,S}
 16 H u0 p0 c0 {9,S}
 
-C7H9(12)
+C7H9_12
 multiplicity 2
 1  C u0 p0 c0 {2,S} {3,S} {4,S} {8,S}
 2  C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
@@ -66,7 +66,7 @@ multiplicity 2
 15 H u0 p0 c0 {7,S}
 16 H u0 p0 c0 {6,S}
 
-C9H8(21)
+C9H8_21
 1  C u0 p0 c0 {2,B} {3,B} {7,S}
 2  C u0 p0 c0 {1,B} {4,B} {10,S}
 3  C u0 p0 c0 {1,B} {6,B} {14,S}
@@ -85,7 +85,7 @@ C9H8(21)
 16 H u0 p0 c0 {8,S}
 17 H u0 p0 c0 {8,S}
 
-C9H7(22)
+C9H7_22
 multiplicity 2
 1  C u0 p0 c0 {2,B} {5,S} {8,B}
 2  C u0 p0 c0 {1,B} {3,B} {10,S}
@@ -104,7 +104,7 @@ multiplicity 2
 15 H u0 p0 c0 {7,S}
 16 H u0 p0 c0 {7,S}
 
-C7H7(10)
+C7H7_10
 multiplicity 2
 1  C u0 p0 c0 {2,B} {3,B} {7,S}
 2  C u0 p0 c0 {1,B} {4,B} {8,S}
@@ -121,7 +121,7 @@ multiplicity 2
 13 H u0 p0 c0 {7,S}
 14 H u0 p0 c0 {7,S}
 
-C9H9(5)
+C9H9_5
 multiplicity 2
 1  C u0 p0 c0 {2,S} {3,S} {4,S} {10,S}
 2  C u0 p0 c0 {1,S} {5,S} {11,S} {12,S}
@@ -142,14 +142,14 @@ multiplicity 2
 17 H u0 p0 c0 {8,S}
 18 H u0 p0 c0 {6,S}
 
-methyl(7)
+methyl_7
 multiplicity 2
 1 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}
 
-C9H9(3)
+C9H9_3
 multiplicity 2
 1  C u0 p0 c0 {2,S} {3,S} {4,S} {10,S}
 2  C u0 p0 c0 {1,S} {5,S} {6,S} {11,S}
@@ -170,11 +170,11 @@ multiplicity 2
 17 H u0 p0 c0 {8,S}
 18 H u0 p0 c0 {6,S}
 
-H(15)
+H_15
 multiplicity 2
 1 H u1 p0 c0
 
-benzene(1)
+benzene_1
 1  C u0 p0 c0 {2,B} {6,B} {7,S}
 2  C u0 p0 c0 {1,B} {3,B} {8,S}
 3  C u0 p0 c0 {2,B} {4,B} {9,S}
@@ -188,14 +188,14 @@ benzene(1)
 11 H u0 p0 c0 {5,S}
 12 H u0 p0 c0 {6,S}
 
-CH4(26)
+CH4_26
 1 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 H u0 p0 c0 {1,S}
 
-C7H8(17)
+C7H8_17
 1  C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
 2  C u0 p0 c0 {1,S} {3,B} {4,B}
 3  C u0 p0 c0 {2,B} {5,B} {11,S}
@@ -212,7 +212,7 @@ C7H8(17)
 14 H u0 p0 c0 {7,S}
 15 H u0 p0 c0 {4,S}
 
-C9H9(14)
+C9H9_14
 multiplicity 2
 1  C u0 p0 c0 {3,S} {4,S} {5,S} {10,S}
 2  C u0 p0 c0 {3,S} {6,S} {11,S} {12,S}
@@ -233,11 +233,11 @@ multiplicity 2
 17 H u0 p0 c0 {9,S}
 18 H u0 p0 c0 {7,S}
 
-H2(23)
+H2_23
 1 H u0 p0 c0 {2,S}
 2 H u0 p0 c0 {1,S}
 
-indene(25)
+indene_25
 1  C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
 2  C u0 p0 c0 {1,S} {3,B} {5,B}
 3  C u0 p0 c0 {2,B} {6,S} {7,B}
@@ -256,7 +256,7 @@ indene(25)
 16 H u0 p0 c0 {7,S}
 17 H u0 p0 c0 {6,S}
 
-phenyl(16)
+phenyl_16
 multiplicity 2
 1  C u0 p0 c0 {2,B} {3,B} {8,S}
 2  C u0 p0 c0 {1,B} {4,B} {7,S}
@@ -270,7 +270,7 @@ multiplicity 2
 10 H u0 p0 c0 {4,S}
 11 H u0 p0 c0 {5,S}
 
-C9H7(19)
+C9H7_19
 multiplicity 2
 1  C u0 p0 c0 {2,S} {9,S} {10,S} {11,S}
 2  C u0 p0 c0 {1,S} {3,B} {4,B}
@@ -289,7 +289,7 @@ multiplicity 2
 15 H u0 p0 c0 {5,S}
 16 H u0 p0 c0 {8,S}
 
-C9H8(20)
+C9H8_20
 1  C u0 p0 c0 {2,S} {8,S} {10,S} {11,S}
 2  C u0 p0 c0 {1,S} {3,B} {4,B}
 3  C u0 p0 c0 {2,B} {5,B} {12,S}
@@ -308,7 +308,7 @@ C9H8(20)
 16 H u0 p0 c0 {4,S}
 17 H u0 p0 c0 {9,S}
 
-C9H9(4)
+C9H9_4
 multiplicity 2
 1  C u0 p0 c0 {2,S} {3,S} {4,S} {10,S}
 2  C u0 p0 c0 {1,S} {5,S} {9,S} {11,S}
@@ -329,7 +329,7 @@ multiplicity 2
 17 H u0 p0 c0 {8,S}
 18 H u0 p0 c0 {6,S}
 
-C7H7(11)
+C7H7_11
 multiplicity 2
 1  C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
 2  C u0 p0 c0 {1,S} {3,B} {7,B}
@@ -346,7 +346,7 @@ multiplicity 2
 13 H u0 p0 c0 {5,S}
 14 H u0 p0 c0 {6,S}
 
-C9H9(2)
+C9H9_2
 multiplicity 2
 1  C u0 p0 c0 {2,S} {3,S} {4,S} {10,S}
 2  C u0 p0 c0 {1,S} {8,S} {11,S} {12,S}
@@ -367,7 +367,7 @@ multiplicity 2
 17 H u0 p0 c0 {6,S}
 18 H u0 p0 c0 {9,S}
 
-C9H9(13)
+C9H9_13
 multiplicity 2
 1  C u0 p0 c0 {2,S} {8,S} {10,S} {11,S}
 2  C u0 p0 c0 {1,S} {3,B} {4,B}
@@ -388,7 +388,7 @@ multiplicity 2
 17 H u0 p0 c0 {8,S}
 18 H u0 p0 c0 {9,S}
 
-C9H9(6)
+C9H9_6
 multiplicity 2
 1  C u0 p0 c0 {2,S} {3,S} {4,S} {10,S}
 2  C u0 p0 c0 {1,S} {5,D} {11,S}
@@ -409,7 +409,7 @@ multiplicity 2
 17 H u0 p0 c0 {8,S}
 18 H u0 p0 c0 {8,S}
 
-ethyne(8)
+ethyne_8
 1 C u0 p0 c0 {2,T} {3,S}
 2 C u0 p0 c0 {1,T} {4,S}
 3 H u0 p0 c0 {1,S}
diff --git a/input/kinetics/libraries/kislovB/reactions.py b/input/kinetics/libraries/kislovB/reactions.py
index 72a58669e5..ef7f92b25c 100755
--- a/input/kinetics/libraries/kislovB/reactions.py
+++ b/input/kinetics/libraries/kislovB/reactions.py
@@ -14,7 +14,7 @@
 """
 entry(
     index = 1,
-    label = "benzene(1) + methyl(7) <=> C7H9(12)",
+    label = "benzene_1 + methyl_7 <=> C7H9_12",
     degeneracy = 1,
     kinetics = Arrhenius(
         A = (2195, 'cm^3/(mol*s)'),
@@ -26,7 +26,7 @@
 
 entry(
     index = 2,
-    label = "benzene(1) + methyl(7) <=> phenyl(16) + CH4(26)",
+    label = "benzene_1 + methyl_7 <=> phenyl_16 + CH4_26",
     degeneracy = 1,
     kinetics = Arrhenius(
         A = (5151, 'cm^3/(mol*s)'),
@@ -38,14 +38,14 @@
 
 entry(
     index = 3,
-    label = "C7H9(12) <=> C7H8(17) + H(15)",
+    label = "C7H9_12 <=> C7H8_17 + H_15",
     degeneracy = 1,
     kinetics = Arrhenius(A=(4.217e+10, 's^-1'), n=0.87, Ea=(25.199, 'kcal/mol'), T0=(1, 'K')),
 )
 
 entry(
     index = 4,
-    label = "C7H8(17) + H(15) <=> C7H7(10) + H2(23)",
+    label = "C7H8_17 + H_15 <=> C7H7_10 + H2_23",
     degeneracy = 1,
     kinetics = Arrhenius(
         A = (1.152e+06, 'cm^3/(mol*s)'),
@@ -57,7 +57,7 @@
 
 entry(
     index = 5,
-    label = "C7H8(17) + H(15) <=> C7H7(11) + H2(23)",
+    label = "C7H8_17 + H_15 <=> C7H7_11 + H2_23",
     degeneracy = 1,
     kinetics = Arrhenius(
         A = (1.738e+07, 'cm^3/(mol*s)'),
@@ -69,14 +69,14 @@
 
 entry(
     index = 6,
-    label = "C7H7(11) <=> C7H7(10)",
+    label = "C7H7_11 <=> C7H7_10",
     degeneracy = 1,
     kinetics = Arrhenius(A=(4.712e+10, 's^-1'), n=0.722, Ea=(41.878, 'kcal/mol'), T0=(1, 'K')),
 )
 
 entry(
     index = 7,
-    label = "C7H7(10) + ethyne(8) <=> C9H9(13)",
+    label = "C7H7_10 + ethyne_8 <=> C9H9_13",
     degeneracy = 1,
     kinetics = Arrhenius(
         A = (31630, 'cm^3/(mol*s)'),
@@ -88,21 +88,21 @@
 
 entry(
     index = 8,
-    label = "C9H9(13) <=> C9H9(14)",
+    label = "C9H9_13 <=> C9H9_14",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.257e+11, 's^-1'), n=0.139, Ea=(13.233, 'kcal/mol'), T0=(1, 'K')),
 )
 
 entry(
     index = 9,
-    label = "C9H9(14) <=> indene(25) + H(15)",
+    label = "C9H9_14 <=> indene_25 + H_15",
     degeneracy = 1,
     kinetics = Arrhenius(A=(3.597e+10, 's^-1'), n=0.889, Ea=(20.893, 'kcal/mol'), T0=(1, 'K')),
 )
 
 entry(
     index = 10,
-    label = "benzene(1) + C3H3(9) <=> C9H9(2)",
+    label = "benzene_1 + C3H3_9 <=> C9H9_2",
     degeneracy = 1,
     kinetics = Arrhenius(
         A = (144.6, 'cm^3/(mol*s)'),
@@ -114,7 +114,7 @@
 
 entry(
     index = 11,
-    label = "benzene(1) + C3H3(9) <=> C9H9(6)",
+    label = "benzene_1 + C3H3_9 <=> C9H9_6",
     degeneracy = 1,
     kinetics = Arrhenius(
         A = (312.3, 'cm^3/(mol*s)'),
@@ -126,56 +126,56 @@
 
 entry(
     index = 12,
-    label = "C9H9(2) <=> C9H9(3)",
+    label = "C9H9_2 <=> C9H9_3",
     degeneracy = 1,
     kinetics = Arrhenius(A=(6.485e+11, 's^-1'), n=0.065, Ea=(27.941, 'kcal/mol'), T0=(1, 'K')),
 )
 
 entry(
     index = 13,
-    label = "C9H9(6) <=> C9H9(3)",
+    label = "C9H9_6 <=> C9H9_3",
     degeneracy = 1,
     kinetics = Arrhenius(A=(5.565e+11, 's^-1'), n=0.009, Ea=(28.521, 'kcal/mol'), T0=(1, 'K')),
 )
 
 entry(
     index = 14,
-    label = "C9H9(3) <=> C9H9(24)",
+    label = "C9H9_3 <=> C9H9_24",
     degeneracy = 1,
     kinetics = Arrhenius(A=(9.527e+10, 's^-1'), n=0.853, Ea=(47.848, 'kcal/mol'), T0=(1, 'K')),
 )
 
 entry(
     index = 15,
-    label = "C9H9(24) <=> C9H9(14)",
+    label = "C9H9_24 <=> C9H9_14",
     degeneracy = 1,
     kinetics = Arrhenius(A=(4.438e+10, 's^-1'), n=0.625, Ea=(38.324, 'kcal/mol'), T0=(1, 'K')),
 )
 
 entry(
     index = 16,
-    label = "C9H9(3) <=> C9H9(4)",
+    label = "C9H9_3 <=> C9H9_4",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.231e+11, 's^-1'), n=0.765, Ea=(55.941, 'kcal/mol'), T0=(1, 'K')),
 )
 
 entry(
     index = 17,
-    label = "C9H9(4) <=> C9H9(5)",
+    label = "C9H9_4 <=> C9H9_5",
     degeneracy = 1,
     kinetics = Arrhenius(A=(3.677e+10, 's^-1'), n=0.839, Ea=(43.638, 'kcal/mol'), T0=(1, 'K')),
 )
 
 entry(
     index = 18,
-    label = "C9H9(5) <=> indene(25) + H(15)",
+    label = "C9H9_5 <=> indene_25 + H_15",
     degeneracy = 1,
     kinetics = Arrhenius(A=(4.591e+10, 's^-1'), n=0.886, Ea=(24.975, 'kcal/mol'), T0=(1, 'K')),
 )
 
 entry(
     index = 19,
-    label = "C9H8(20) + H(15) <=> C9H7(18) + H2(23)",
+    label = "C9H8_20 + H_15 <=> C9H7_18 + H2_23",
     degeneracy = 1,
     kinetics = Arrhenius(
         A = (5.54e+07, 'cm^3/(mol*s)'),
@@ -187,14 +187,14 @@
 
 entry(
     index = 20,
-    label = "C9H7(18) <=> C9H7(19)",
+    label = "C9H7_18 <=> C9H7_19",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.534e+11, 's^-1'), n=0.102, Ea=(13.049, 'kcal/mol'), T0=(1, 'K')),
 )
 
 entry(
     index = 21,
-    label = "C9H8(21) + H(15) <=> C9H7(22) + H2(23)",
+    label = "C9H8_21 + H_15 <=> C9H7_22 + H2_23",
     degeneracy = 1,
     kinetics = Arrhenius(
         A = (6.725e+07, 'cm^3/(mol*s)'),
@@ -206,28 +206,28 @@
 
 entry(
     index = 22,
-    label = "C9H7(22) <=> C9H7(19)",
+    label = "C9H7_22 <=> C9H7_19",
     degeneracy = 1,
     kinetics = Arrhenius(A=(4.431e+11, 's^-1'), n=0.114, Ea=(15.579, 'kcal/mol'), T0=(1, 'K')),
 )
 
 entry(
     index = 23,
-    label = "phenyl(16) + C3H3(9) <=> C9H8(20)",
+    label = "phenyl_16 + C3H3_9 <=> C9H8_20",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')),
 )
 
 entry(
     index = 24,
-    label = "phenyl(16) + C3H3(9) <=> C9H8(21)",
+    label = "phenyl_16 + C3H3_9 <=> C9H8_21",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')),
 )
 
 entry(
     index = 25,
-    label = "C9H7(19) + H(15) <=> indene(25)",
+    label = "C9H7_19 + H_15 <=> indene_25",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')),
 )

From 5db57593b30b39f8f8fdca664a554a16abe866fd Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 15:49:40 -0500
Subject: [PATCH 14/38] Created kinetic library for phenyl radical + propene
 PES based on 2012 Kislov and 2017 Buras G3(MP2,CC)//B3LYP calculation.

---
 .../2017_Buras_C6H5_C3H6_highP/dictionary.txt | 525 ++++++++++++++++++
 .../2017_Buras_C6H5_C3H6_highP/reactions.py   | 369 ++++++++++++
 2 files changed, 894 insertions(+)
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/dictionary.txt
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/reactions.py

diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/dictionary.txt
new file mode 100644
index 0000000000..1b8257ca97
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/dictionary.txt
@@ -0,0 +1,525 @@
+C3H6
+1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,D} {7,S}
+3 C u0 p0 c0 {2,D} {8,S} {9,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+i10
+multiplicity 2
+1  C u0 p0 c0 {3,S} {4,S} {5,S} {10,S}
+2  C u0 p0 c0 {3,S} {11,S} {12,S} {13,S}
+3  C u0 p0 c0 {1,S} {2,S} {9,D}
+4  C u1 p0 c0 {1,S} {6,S} {14,S}
+5  C u0 p0 c0 {1,S} {7,D} {15,S}
+6  C u0 p0 c0 {4,S} {8,D} {16,S}
+7  C u0 p0 c0 {5,D} {8,S} {18,S}
+8  C u0 p0 c0 {6,D} {7,S} {17,S}
+9  C u0 p0 c0 {3,D} {19,S} {20,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {9,S}
+
+p3
+1  C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+2  C u0 p0 c0 {4,S} {5,B} {6,B}
+3  C u0 p0 c0 {1,S} {4,D} {13,S}
+4  C u0 p0 c0 {2,S} {3,D} {14,S}
+5  C u0 p0 c0 {2,B} {7,B} {15,S}
+6  C u0 p0 c0 {2,B} {9,B} {19,S}
+7  C u0 p0 c0 {5,B} {8,B} {16,S}
+8  C u0 p0 c0 {7,B} {9,B} {17,S}
+9  C u0 p0 c0 {6,B} {8,B} {18,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {6,S}
+
+CH3
+multiplicity 2
+1 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}
+
+inew
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {10,S} {11,S}
+2  C u0 p0 c0 {1,S} {4,S} {12,S} {13,S}
+3  C u0 p0 c0 {1,S} {14,S} {15,S} {16,S}
+4  C u0 p0 c0 {2,S} {5,B} {9,B}
+5  C u0 p0 c0 {4,B} {6,B} {19,S}
+6  C u0 p0 c0 {5,B} {7,B} {18,S}
+7  C u0 p0 c0 {6,B} {8,B} {17,S}
+8  C u0 p0 c0 {7,B} {9,B} {20,S}
+9  C u1 p0 c0 {4,B} {8,B}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {3,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {5,S}
+20 H u0 p0 c0 {8,S}
+
+CH3CHCH
+multiplicity 2
+1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,D} {7,S}
+3 C u1 p0 c0 {2,D} {8,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+
+i9
+multiplicity 2
+1  C u0 p0 c0 {3,S} {11,S} {12,S} {13,S}
+2  C u0 p0 c0 {3,S} {10,S} {14,S} {15,S}
+3  C u0 p0 c0 {1,S} {2,S} {4,D}
+4  C u0 p0 c0 {3,D} {5,S} {6,S}
+5  C u1 p0 c0 {4,S} {7,S} {16,S}
+6  C u0 p0 c0 {4,S} {9,D} {20,S}
+7  C u0 p0 c0 {5,S} {8,D} {17,S}
+8  C u0 p0 c0 {7,D} {9,S} {18,S}
+9  C u0 p0 c0 {6,D} {8,S} {19,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {1,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {6,S}
+
+i8
+multiplicity 2
+1  C u0 p0 c0 {3,S} {4,S} {5,S} {10,S}
+2  C u0 p0 c0 {3,S} {5,S} {6,S} {11,S}
+3  C u0 p0 c0 {1,S} {2,S} {12,S} {13,S}
+4  C u0 p0 c0 {1,S} {14,S} {15,S} {16,S}
+5  C u0 p0 c0 {1,S} {2,S} {7,D}
+6  C u1 p0 c0 {2,S} {8,S} {17,S}
+7  C u0 p0 c0 {5,D} {9,S} {18,S}
+8  C u0 p0 c0 {6,S} {9,D} {20,S}
+9  C u0 p0 c0 {7,S} {8,D} {19,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {8,S}
+
+CH3CCH2
+multiplicity 2
+1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+2 C u0 p0 c0 {3,D} {7,S} {8,S}
+3 C u1 p0 c0 {1,S} {2,D}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+
+i1
+multiplicity 2
+1  C u0 p0 c0 {3,S} {4,S} {10,S} {11,S}
+2  C u0 p0 c0 {4,S} {12,S} {13,S} {14,S}
+3  C u0 p0 c0 {1,S} {5,B} {6,B}
+4  C u1 p0 c0 {1,S} {2,S} {15,S}
+5  C u0 p0 c0 {3,B} {7,B} {16,S}
+6  C u0 p0 c0 {3,B} {9,B} {20,S}
+7  C u0 p0 c0 {5,B} {8,B} {17,S}
+8  C u0 p0 c0 {7,B} {9,B} {18,S}
+9  C u0 p0 c0 {6,B} {8,B} {19,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {6,S}
+
+H
+multiplicity 2
+1 H u1 p0 c0
+
+i3
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
+2  C u0 p0 c0 {1,S} {3,S} {4,S} {10,S}
+3  C u0 p0 c0 {1,S} {2,S} {11,S} {12,S}
+4  C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
+5  C u1 p0 c0 {1,S} {7,S} {16,S}
+6  C u0 p0 c0 {1,S} {8,D} {17,S}
+7  C u0 p0 c0 {5,S} {9,D} {18,S}
+8  C u0 p0 c0 {6,D} {9,S} {20,S}
+9  C u0 p0 c0 {7,D} {8,S} {19,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {8,S}
+
+i2
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {9,S} {10,S}
+2  C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
+3  C u0 p0 c0 {1,S} {4,B} {5,B}
+4  C u0 p0 c0 {3,B} {6,B} {14,S}
+5  C u0 p0 c0 {3,B} {8,B} {18,S}
+6  C u0 p0 c0 {4,B} {7,B} {15,S}
+7  C u0 p0 c0 {6,B} {8,B} {16,S}
+8  C u0 p0 c0 {5,B} {7,B} {17,S}
+9  C u1 p0 c0 {1,S} {19,S} {20,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {5,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {9,S}
+
+i5
+multiplicity 2
+1  C u0 p0 c0 {2,S} {5,S} {6,S} {10,S}
+2  C u0 p0 c0 {1,S} {3,S} {11,S} {12,S}
+3  C u0 p0 c0 {2,S} {4,S} {13,S} {14,S}
+4  C u0 p0 c0 {3,S} {5,S} {15,S} {16,S}
+5  C u0 p0 c0 {1,S} {4,S} {7,D}
+6  C u1 p0 c0 {1,S} {8,S} {17,S}
+7  C u0 p0 c0 {5,D} {9,S} {20,S}
+8  C u0 p0 c0 {6,S} {9,D} {18,S}
+9  C u0 p0 c0 {7,S} {8,D} {19,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {7,S}
+
+i4
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {12,S} {13,S}
+2  C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
+3  C u0 p0 c0 {1,S} {4,B} {5,B}
+4  C u0 p0 c0 {3,B} {6,B} {14,S}
+5  C u0 p0 c0 {3,B} {8,B} {18,S}
+6  C u0 p0 c0 {4,B} {7,B} {15,S}
+7  C u0 p0 c0 {6,B} {8,B} {16,S}
+8  C u0 p0 c0 {5,B} {7,B} {17,S}
+9  C u1 p0 c0 {2,S} {19,S} {20,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {1,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {5,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {9,S}
+
+i7
+multiplicity 2
+1  C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+2  C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
+3  C u0 p0 c0 {4,S} {5,B} {6,B}
+4  C u1 p0 c0 {1,S} {3,S} {15,S}
+5  C u0 p0 c0 {3,B} {7,B} {16,S}
+6  C u0 p0 c0 {3,B} {9,B} {20,S}
+7  C u0 p0 c0 {5,B} {8,B} {17,S}
+8  C u0 p0 c0 {7,B} {9,B} {18,S}
+9  C u0 p0 c0 {6,B} {8,B} {19,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {6,S}
+
+i6
+multiplicity 2
+1  C u0 p0 c0 {3,S} {5,S} {11,S} {12,S}
+2  C u0 p0 c0 {3,S} {4,S} {10,S} {13,S}
+3  C u0 p0 c0 {1,S} {2,S} {6,D}
+4  C u1 p0 c0 {2,S} {7,S} {15,S}
+5  C u0 p0 c0 {1,S} {9,D} {14,S}
+6  C u0 p0 c0 {3,D} {8,S} {18,S}
+7  C u0 p0 c0 {4,S} {8,D} {16,S}
+8  C u0 p0 c0 {6,S} {7,D} {17,S}
+9  C u0 p0 c0 {5,D} {19,S} {20,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {9,S}
+
+benzyl
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {7,S}
+2  C u0 p0 c0 {1,B} {4,B} {8,S}
+3  C u0 p0 c0 {1,B} {6,B} {12,S}
+4  C u0 p0 c0 {2,B} {5,B} {9,S}
+5  C u0 p0 c0 {4,B} {6,B} {10,S}
+6  C u0 p0 c0 {3,B} {5,B} {11,S}
+7  C u1 p0 c0 {1,S} {13,S} {14,S}
+8  H u0 p0 c0 {2,S}
+9  H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+
+C2H4
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 C u0 p0 c0 {1,D} {5,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+p2
+1  C u0 p0 c0 {2,S} {3,S} {10,S} {11,S}
+2  C u0 p0 c0 {1,S} {4,B} {5,B}
+3  C u0 p0 c0 {1,S} {9,D} {12,S}
+4  C u0 p0 c0 {2,B} {6,B} {13,S}
+5  C u0 p0 c0 {2,B} {8,B} {17,S}
+6  C u0 p0 c0 {4,B} {7,B} {14,S}
+7  C u0 p0 c0 {6,B} {8,B} {15,S}
+8  C u0 p0 c0 {5,B} {7,B} {16,S}
+9  C u0 p0 c0 {3,D} {18,S} {19,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {5,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {9,S}
+
+CH2CHCH2
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,D} {4,S}
+2 C u1 p0 c0 {1,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,D} {7,S} {8,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+
+p1
+1  C u0 p0 c0 {2,B} {3,B} {4,S}
+2  C u0 p0 c0 {1,B} {5,B} {10,S}
+3  C u0 p0 c0 {1,B} {7,B} {14,S}
+4  C u0 p0 c0 {1,S} {8,D} {9,S}
+5  C u0 p0 c0 {2,B} {6,B} {11,S}
+6  C u0 p0 c0 {5,B} {7,B} {12,S}
+7  C u0 p0 c0 {3,B} {6,B} {13,S}
+8  C u0 p0 c0 {4,D} {15,S} {16,S}
+9  H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {8,S}
+
+p7
+1  C u0 p0 c0 {2,S} {3,S} {5,S} {9,S}
+2  C u0 p0 c0 {1,S} {4,S} {10,S} {11,S}
+3  C u0 p0 c0 {1,S} {4,D} {6,S}
+4  C u0 p0 c0 {2,S} {3,D} {12,S}
+5  C u0 p0 c0 {1,S} {7,D} {13,S}
+6  C u0 p0 c0 {3,S} {8,D} {14,S}
+7  C u0 p0 c0 {5,D} {8,S} {16,S}
+8  C u0 p0 c0 {6,D} {7,S} {15,S}
+9  H u0 p0 c0 {1,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {7,S}
+
+p4
+1  C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {3,S} {9,D}
+3  C u0 p0 c0 {2,S} {4,B} {5,B}
+4  C u0 p0 c0 {3,B} {6,B} {13,S}
+5  C u0 p0 c0 {3,B} {8,B} {17,S}
+6  C u0 p0 c0 {4,B} {7,B} {14,S}
+7  C u0 p0 c0 {6,B} {8,B} {15,S}
+8  C u0 p0 c0 {5,B} {7,B} {16,S}
+9  C u0 p0 c0 {2,D} {18,S} {19,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {5,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {9,S}
+
+p5
+1  C u0 p0 c0 {2,S} {3,S} {10,S} {11,S}
+2  C u0 p0 c0 {1,S} {4,S} {12,S} {13,S}
+3  C u0 p0 c0 {1,S} {5,S} {14,S} {15,S}
+4  C u0 p0 c0 {2,S} {5,B} {6,B}
+5  C u0 p0 c0 {3,S} {4,B} {7,B}
+6  C u0 p0 c0 {4,B} {8,B} {16,S}
+7  C u0 p0 c0 {5,B} {9,B} {19,S}
+8  C u0 p0 c0 {6,B} {9,B} {17,S}
+9  C u0 p0 c0 {7,B} {8,B} {18,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {7,S}
+
+p8
+1  C u0 p0 c0 {2,S} {3,S} {4,S} {10,S}
+2  C u0 p0 c0 {1,S} {5,S} {11,S} {12,S}
+3  C u0 p0 c0 {1,S} {13,S} {14,S} {15,S}
+4  C u0 p0 c0 {1,S} {5,B} {7,B}
+5  C u0 p0 c0 {2,S} {4,B} {6,B}
+6  C u0 p0 c0 {5,B} {8,B} {16,S}
+7  C u0 p0 c0 {4,B} {9,B} {17,S}
+8  C u0 p0 c0 {6,B} {9,B} {19,S}
+9  C u0 p0 c0 {7,B} {8,B} {18,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {8,S}
+
+i11
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {10,S} {11,S}
+2  C u0 p0 c0 {1,S} {4,S} {12,S} {13,S}
+3  C u0 p0 c0 {1,S} {9,S} {14,S} {15,S}
+4  C u0 p0 c0 {2,S} {5,D} {16,S}
+5  C u0 p0 c0 {4,D} {6,S} {19,S}
+6  C u0 p0 c0 {5,S} {7,D} {18,S}
+7  C u0 p0 c0 {6,D} {8,S} {17,S}
+8  C u0 p0 c0 {7,S} {9,D} {20,S}
+9  C u1 p0 c0 {3,S} {8,D}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {5,S}
+20 H u0 p0 c0 {8,S}
+
+C6H6
+1  C u0 p0 c0 {2,B} {6,B} {7,S}
+2  C u0 p0 c0 {1,B} {3,B} {8,S}
+3  C u0 p0 c0 {2,B} {4,B} {9,S}
+4  C u0 p0 c0 {3,B} {5,B} {10,S}
+5  C u0 p0 c0 {4,B} {6,B} {11,S}
+6  C u0 p0 c0 {1,B} {5,B} {12,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {2,S}
+9  H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+
+C6H5
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {8,S}
+2  C u0 p0 c0 {1,B} {4,B} {7,S}
+3  C u0 p0 c0 {1,B} {5,B} {9,S}
+4  C u0 p0 c0 {2,B} {6,B} {10,S}
+5  C u0 p0 c0 {3,B} {6,B} {11,S}
+6  C u1 p0 c0 {4,B} {5,B}
+7  H u0 p0 c0 {2,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/reactions.py
new file mode 100644
index 0000000000..c24b4364e5
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/reactions.py
@@ -0,0 +1,369 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "2017_Buras_C6H5_C3H6_highP"
+shortDesc = u"G3(MP2,CC)//B3LYP calculated"
+longDesc = u"""
+PES calculated using G3(MP2,CC)//B3LYP with RRHO/1DHR TST for rates.
+
+Most calculations are from  2012 Kislov et al.:
+
+Kislov, V. V.; Mebel, A. M.; Aguilera-Iparraguirre, J.; Green, W. H., 
+Reaction of Phenyl Radical with Propylene as a Possible Source of Indene 
+and Other Polycyclic Aromatic Hydrocarbons: An Ab Initio/RRKM-ME Study. 
+J. Phys. Chem. A 2012, 116, 4176-4191.
+
+"Aromatic-catalyzed" 1,2-H-migration pathway to Benzyl Radical + Ethene calculated 
+using the same level of theory.
+
+"""
+entry(
+    index = 0,
+    label = "C6H5 + C3H6 <=> C6H6 + CH3CHCH",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(
+        A = (0.00551, 'cm^3/(mol*s)'),
+        n = 4.401,
+        Ea = (4.745, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 1,
+    label = "C6H5 + C3H6 <=> C6H6 + CH3CCH2",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(
+        A = (0.06725, 'cm^3/(mol*s)'),
+        n = 4.149,
+        Ea = (3.361, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 2,
+    label = "C6H5 + C3H6 <=> C6H6 + CH2CHCH2",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(
+        A = (0.2601, 'cm^3/(mol*s)'),
+        n = 4.002,
+        Ea = (1.735, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 3,
+    label = "C6H5 + C3H6 <=> i1",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(3132, 'cm^3/(mol*s)'), n=2.668, Ea=(0.41, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 4,
+    label = "C6H5 + C3H6 <=> i2",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(
+        A = (681.8, 'cm^3/(mol*s)'),
+        n = 2.75,
+        Ea = (2.279, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 5,
+    label = "i1 <=> i3",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(2.597e+08, 's^-1'), n=0.953, Ea=(15.885, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 6,
+    label = "i2 <=> i3",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(5.732e+09, 's^-1'), n=0.671, Ea=(15.317, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 7,
+    label = "i1 <=> i4",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(1.68e-11, 's^-1'), n=6.833, Ea=(28.023, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 8,
+    label = "i1 <=> i6",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(3.329e-13, 's^-1'), n=6.797, Ea=(28.919, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 9,
+    label = "i1 <=> i7",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(1.842e-10, 's^-1'), n=6.38, Ea=(25.872, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 10,
+    label = "i1 <=> p2 + H",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(7.532e+07, 's^-1'), n=1.831, Ea=(34.3, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 11,
+    label = "i1 <=> p3 + H",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(4.133e+08, 's^-1'), n=1.389, Ea=(34.424, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 12,
+    label = "i2 <=> i8",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(1.162e+09, 's^-1'), n=0.771, Ea=(31.613, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 13,
+    label = "i2 <=> i9",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(6.414e-06, 's^-1'), n=5.188, Ea=(22.253, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 14,
+    label = "i2 <=> i10",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(0.03778, 's^-1'), n=4.026, Ea=(36.559, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 15,
+    label = "i2 <=> p1 + CH3",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(5.169e+10, 's^-1'), n=0.925, Ea=(28.785, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 16,
+    label = "i2 <=> p4 + H",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(1.145e+09, 's^-1'), n=1.255, Ea=(34.391, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 17,
+    label = "i4 <=> i5",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(1.066e+08, 's^-1'), n=0.949, Ea=(16.873, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 18,
+    label = "i4 <=> p2 + H",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(3.77e+08, 's^-1'), n=1.506, Ea=(35.156, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 19,
+    label = "i5 <=> i11",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(4.255e+12, 's^-1'), n=0.347, Ea=(57.413, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 20,
+    label = "i5 <=> p5 + H",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(4.595e+09, 's^-1'), n=1.097, Ea=(22.941, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 21,
+    label = "i6 <=> p2 + H",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(7.6e+09, 's^-1'), n=1.106, Ea=(25.978, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 22,
+    label = "i7 <=> p1 + CH3",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(4.276e+11, 's^-1'), n=0.842, Ea=(35.998, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 23,
+    label = "i7 <=> p3 + H",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(3.757e+10, 's^-1'), n=1.083, Ea=(40.433, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 24,
+    label = "i8 <=> p7 + CH3",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(1.37e+13, 's^-1'), n=0.61, Ea=(48.173, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 25,
+    label = "i8 <=> p8 + H",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(9.945e+09, 's^-1'), n=1.096, Ea=(26.664, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 26,
+    label = "i10 <=> p4 + H",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(4.086e+10, 's^-1'), n=0.921, Ea=(25.035, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 27,
+    label = "i1 <=> inew",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(1.478, 's^-1'), n=3.436, Ea=(23.671, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 28,
+    label = "inew <=> i4",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(721.5, 's^-1'), n=2.46, Ea=(3.681, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 29,
+    label = "i4 <=> benzyl + C2H4",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(4.39e+09, 's^-1'), n=1.1, Ea=(22.881, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+

From 03b68e6462009beec14b91defa2163c2b7f389a8 Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 15:56:21 -0500
Subject: [PATCH 15/38] Created kinetic library, biCPD_H_shift, for sigmatropic
 1,5-H shifts on biCPD PES calculated using CBS-QB3+TST.

---
 .../libraries/biCPD_H_shift/dictionary.txt    | 132 ++++++++++++++++++
 .../libraries/biCPD_H_shift/reactions.py      |  53 +++++++
 2 files changed, 185 insertions(+)
 create mode 100644 input/kinetics/libraries/biCPD_H_shift/dictionary.txt
 create mode 100644 input/kinetics/libraries/biCPD_H_shift/reactions.py

diff --git a/input/kinetics/libraries/biCPD_H_shift/dictionary.txt b/input/kinetics/libraries/biCPD_H_shift/dictionary.txt
new file mode 100644
index 0000000000..190ca1d279
--- /dev/null
+++ b/input/kinetics/libraries/biCPD_H_shift/dictionary.txt
@@ -0,0 +1,132 @@
+biCPD_4
+1  C u0 p0 c0 {3,S} {5,S} {11,S} {12,S}
+2  C u0 p0 c0 {4,S} {6,S} {13,S} {14,S}
+3  C u0 p0 c0 {1,S} {4,S} {7,D}
+4  C u0 p0 c0 {2,S} {3,S} {8,D}
+5  C u0 p0 c0 {1,S} {9,D} {15,S}
+6  C u0 p0 c0 {2,S} {10,D} {16,S}
+7  C u0 p0 c0 {3,D} {9,S} {18,S}
+8  C u0 p0 c0 {4,D} {10,S} {19,S}
+9  C u0 p0 c0 {5,D} {7,S} {17,S}
+10 C u0 p0 c0 {6,D} {8,S} {20,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {8,S}
+20 H u0 p0 c0 {10,S}
+
+biCPD_5
+1  C u0 p0 c0 {3,S} {6,S} {11,S} {12,S}
+2  C u0 p0 c0 {5,S} {7,S} {13,S} {14,S}
+3  C u0 p0 c0 {1,S} {4,S} {8,D}
+4  C u0 p0 c0 {3,S} {5,D} {9,S}
+5  C u0 p0 c0 {2,S} {4,D} {16,S}
+6  C u0 p0 c0 {1,S} {10,D} {15,S}
+7  C u0 p0 c0 {2,S} {9,D} {17,S}
+8  C u0 p0 c0 {3,D} {10,S} {19,S}
+9  C u0 p0 c0 {4,S} {7,D} {20,S}
+10 C u0 p0 c0 {6,D} {8,S} {18,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {10,S}
+19 H u0 p0 c0 {8,S}
+20 H u0 p0 c0 {9,S}
+
+biCPD_6
+1  C u0 p0 c0 {5,S} {7,S} {11,S} {12,S}
+2  C u0 p0 c0 {6,S} {8,S} {13,S} {14,S}
+3  C u0 p0 c0 {4,S} {5,D} {9,S}
+4  C u0 p0 c0 {3,S} {6,D} {10,S}
+5  C u0 p0 c0 {1,S} {3,D} {16,S}
+6  C u0 p0 c0 {2,S} {4,D} {17,S}
+7  C u0 p0 c0 {1,S} {9,D} {15,S}
+8  C u0 p0 c0 {2,S} {10,D} {18,S}
+9  C u0 p0 c0 {3,S} {7,D} {19,S}
+10 C u0 p0 c0 {4,S} {8,D} {20,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {10,S}
+
+biCPD_1
+1  C u0 p0 c0 {2,S} {3,S} {4,S} {11,S}
+2  C u0 p0 c0 {1,S} {5,S} {6,S} {12,S}
+3  C u0 p0 c0 {1,S} {7,D} {13,S}
+4  C u0 p0 c0 {1,S} {8,D} {14,S}
+5  C u0 p0 c0 {2,S} {9,D} {15,S}
+6  C u0 p0 c0 {2,S} {10,D} {16,S}
+7  C u0 p0 c0 {3,D} {8,S} {17,S}
+8  C u0 p0 c0 {4,D} {7,S} {18,S}
+9  C u0 p0 c0 {5,D} {10,S} {19,S}
+10 C u0 p0 c0 {6,D} {9,S} {20,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {10,S}
+
+biCPD_2
+1  C u0 p0 c0 {3,S} {4,S} {5,S} {11,S}
+2  C u0 p0 c0 {3,S} {6,S} {12,S} {13,S}
+3  C u0 p0 c0 {1,S} {2,S} {7,D}
+4  C u0 p0 c0 {1,S} {8,D} {14,S}
+5  C u0 p0 c0 {1,S} {9,D} {15,S}
+6  C u0 p0 c0 {2,S} {10,D} {16,S}
+7  C u0 p0 c0 {3,D} {10,S} {19,S}
+8  C u0 p0 c0 {4,D} {9,S} {17,S}
+9  C u0 p0 c0 {5,D} {8,S} {18,S}
+10 C u0 p0 c0 {6,D} {7,S} {20,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {7,S}
+20 H u0 p0 c0 {10,S}
+
+biCPD_3
+1  C u0 p0 c0 {3,S} {5,S} {6,S} {11,S}
+2  C u0 p0 c0 {4,S} {7,S} {12,S} {13,S}
+3  C u0 p0 c0 {1,S} {4,D} {8,S}
+4  C u0 p0 c0 {2,S} {3,D} {16,S}
+5  C u0 p0 c0 {1,S} {9,D} {14,S}
+6  C u0 p0 c0 {1,S} {10,D} {15,S}
+7  C u0 p0 c0 {2,S} {8,D} {17,S}
+8  C u0 p0 c0 {3,S} {7,D} {20,S}
+9  C u0 p0 c0 {5,D} {10,S} {18,S}
+10 C u0 p0 c0 {6,D} {9,S} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {8,S}
+
diff --git a/input/kinetics/libraries/biCPD_H_shift/reactions.py b/input/kinetics/libraries/biCPD_H_shift/reactions.py
new file mode 100644
index 0000000000..b0205910b9
--- /dev/null
+++ b/input/kinetics/libraries/biCPD_H_shift/reactions.py
@@ -0,0 +1,53 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "biCPD_H_shift"
+shortDesc = u"CBS-QB3"
+longDesc = u"""
+Sigmatropic 1,5-Hydrogen shifts among various biCPD isomers.
+
+Calculated by A. Vandeputte and S. Merchant using CBS-QB3+TST as part of the pathway from 
+CPD'yl recombination to naphthalene.
+"""
+entry(
+    index = 1,
+    label = "biCPD_1 <=> biCPD_2",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.11e+08, 's^-1'), n=1.6, Ea=(22.9, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 2,
+    label = "biCPD_4 <=> biCPD_5",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(6.14e+07, 's^-1'), n=1.81, Ea=(25.1, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 3,
+    label = "biCPD_2 <=> biCPD_4",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.21e+08, 's^-1'), n=1.55, Ea=(19.2, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 4,
+    label = "biCPD_2 <=> biCPD_3",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(8.19e+07, 's^-1'), n=1.72, Ea=(24.2, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 5,
+    label = "biCPD_5 <=> biCPD_6",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.22e+07, 's^-1'), n=1.76, Ea=(25, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 6,
+    label = "biCPD_3 <=> biCPD_5",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.28e+08, 's^-1'), n=1.55, Ea=(20.1, 'kcal/mol'), T0=(1, 'K')),
+)
+

From 752a9ba553614cdd374864826c4c3903b06f049d Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 16:02:17 -0500
Subject: [PATCH 16/38] Created kinetic library, 2015_Buras_C2H3_C4H6_highP,
 for vinyl radical + 1,3-butadiene PES calculated using CCSD//M08+TST.

---
 .../2015_Buras_C2H3_C4H6_highP/dictionary.txt | 230 ++++++++++++++++++
 .../2015_Buras_C2H3_C4H6_highP/reactions.py   | 169 +++++++++++++
 2 files changed, 399 insertions(+)
 create mode 100644 input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/dictionary.txt
 create mode 100644 input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/reactions.py

diff --git a/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/dictionary.txt b/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/dictionary.txt
new file mode 100644
index 0000000000..3a9d77cb0c
--- /dev/null
+++ b/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/dictionary.txt
@@ -0,0 +1,230 @@
+C6H9
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
+2  C u1 p0 c0 {1,S} {4,S} {10,S}
+3  C u0 p0 c0 {1,S} {5,D} {9,S}
+4  C u0 p0 c0 {2,S} {6,D} {11,S}
+5  C u0 p0 c0 {3,D} {12,S} {13,S}
+6  C u0 p0 c0 {4,D} {14,S} {15,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+
+C6H8
+1  C u0 p0 c0 {2,D} {3,S} {8,S}
+2  C u0 p0 c0 {1,D} {4,S} {9,S}
+3  C u0 p0 c0 {1,S} {5,D} {7,S}
+4  C u0 p0 c0 {2,S} {6,D} {10,S}
+5  C u0 p0 c0 {3,D} {11,S} {12,S}
+6  C u0 p0 c0 {4,D} {13,S} {14,S}
+7  H u0 p0 c0 {3,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+
+iC4H5
+multiplicity 2
+1 C u0 p0 c0 {2,D} {4,S} {5,S}
+2 C u0 p0 c0 {1,D} {6,S} {7,S}
+3 C u0 p0 c0 {4,D} {8,S} {9,S}
+4 C u1 p0 c0 {1,S} {3,D}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+C6H8-c6-14
+1  C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+2  C u0 p0 c0 {4,S} {5,S} {9,S} {10,S}
+3  C u0 p0 c0 {1,S} {4,D} {11,S}
+4  C u0 p0 c0 {2,S} {3,D} {12,S}
+5  C u0 p0 c0 {2,S} {6,D} {13,S}
+6  C u0 p0 c0 {1,S} {5,D} {14,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+
+C5H6
+1  C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
+2  C u0 p0 c0 {1,S} {3,D} {8,S}
+3  C u0 p0 c0 {2,D} {4,S} {9,S}
+4  C u0 p0 c0 {3,S} {5,D} {10,S}
+5  C u0 p0 c0 {1,S} {4,D} {11,S}
+6  H u0 p0 c0 {1,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {2,S}
+9  H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+
+H
+multiplicity 2
+1 H u1 p0 c0
+
+c5-C6H9-3
+multiplicity 2
+1  C u0 p0 c0 {4,S} {6,S} {7,S} {8,S}
+2  C u0 p0 c0 {4,S} {5,S} {9,S} {10,S}
+3  C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+4  C u1 p0 c0 {1,S} {2,S} {3,S}
+5  C u0 p0 c0 {2,S} {6,D} {15,S}
+6  C u0 p0 c0 {1,S} {5,D} {14,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {5,S}
+
+c5-C6H9-2
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {4,S} {7,S}
+2  C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+3  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+4  C u1 p0 c0 {1,S} {6,S} {13,S}
+5  C u0 p0 c0 {2,S} {6,D} {14,S}
+6  C u0 p0 c0 {4,S} {5,D} {15,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {2,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+
+C6H8-c6-13
+1  C u0 p0 c0 {2,S} {4,S} {7,S} {8,S}
+2  C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
+3  C u0 p0 c0 {2,S} {5,D} {11,S}
+4  C u0 p0 c0 {1,S} {6,D} {12,S}
+5  C u0 p0 c0 {3,D} {6,S} {13,S}
+6  C u0 p0 c0 {4,D} {5,S} {14,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+
+C4H6
+1  C u0 p0 c0 {2,S} {3,D} {5,S}
+2  C u0 p0 c0 {1,S} {4,D} {6,S}
+3  C u0 p0 c0 {1,D} {7,S} {8,S}
+4  C u0 p0 c0 {2,D} {9,S} {10,S}
+5  H u0 p0 c0 {1,S}
+6  H u0 p0 c0 {2,S}
+7  H u0 p0 c0 {3,S}
+8  H u0 p0 c0 {3,S}
+9  H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+
+c6-C6H9
+multiplicity 2
+1  C u0 p0 c0 {2,S} {4,S} {7,S} {8,S}
+2  C u0 p0 c0 {1,S} {5,S} {9,S} {10,S}
+3  C u0 p0 c0 {4,S} {6,S} {11,S} {12,S}
+4  C u1 p0 c0 {1,S} {3,S} {13,S}
+5  C u0 p0 c0 {2,S} {6,D} {15,S}
+6  C u0 p0 c0 {3,S} {5,D} {14,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {5,S}
+
+CH3
+multiplicity 2
+1 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}
+
+c5-C6H9
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {6,S} {7,S}
+2  C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+3  C u0 p0 c0 {1,S} {4,S} {10,S} {11,S}
+4  C u0 p0 c0 {3,S} {5,D} {13,S}
+5  C u0 p0 c0 {2,S} {4,D} {12,S}
+6  C u1 p0 c0 {1,S} {14,S} {15,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {2,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+
+c5-C6H8
+1  C u0 p0 c0 {3,S} {5,S} {7,S} {8,S}
+2  C u0 p0 c0 {3,S} {4,S} {9,S} {10,S}
+3  C u0 p0 c0 {1,S} {2,S} {6,D}
+4  C u0 p0 c0 {2,S} {5,D} {12,S}
+5  C u0 p0 c0 {1,S} {4,D} {11,S}
+6  C u0 p0 c0 {3,D} {13,S} {14,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+
+C2H4
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 C u0 p0 c0 {1,D} {5,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+C2H3
+multiplicity 2
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 C u1 p0 c0 {1,D} {5,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+
+nC4H5
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,D} {5,S}
+2 C u0 p0 c0 {1,S} {4,D} {6,S}
+3 C u0 p0 c0 {1,D} {7,S} {8,S}
+4 C u1 p0 c0 {2,D} {9,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+
diff --git a/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/reactions.py b/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/reactions.py
new file mode 100644
index 0000000000..391a6f5428
--- /dev/null
+++ b/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/reactions.py
@@ -0,0 +1,169 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "2015_Buras_C2H3_C4H6_highP"
+shortDesc = u"TST rates from CCSD(T)-F12a/cc-pVTZ-F12//M08 calculations on Vinyl + 1,3-Butadiene PES"
+longDesc = u"""
+Taken from:
+
+Buras, Z. J.; Dames, E. E.; Merchant, S. S.; Liu, G.; Elsamra, R. M. I.; Green, W. H.,
+Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene. J. Phys. Chem. A 2015, 119, 7325-7338.
+"""
+entry(
+    index = 1,
+    label = "C2H3 + C4H6 <=> C6H9",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (39130, 'cm^3/(mol*s)'),
+        n = 2.404,
+        Ea = (0.42, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 2,
+    label = "C6H9 <=> C6H8 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.29e+06, 's^-1'), n=2.017, Ea=(40.664, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 3,
+    label = "C6H9 <=> c6-C6H9",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(5.041e+08, 's^-1'), n=0.7, Ea=(20.246, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 4,
+    label = "C6H9 <=> c5-C6H9",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(5.249e+08, 's^-1'), n=0.846, Ea=(19.298, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 5,
+    label = "c5-C6H9 <=> H + c5-C6H8",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.972e+07, 's^-1'), n=1.802, Ea=(32.304, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 6,
+    label = "c6-C6H9 <=> H + C6H8-c6-13",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(7.487e+08, 's^-1'), n=1.395, Ea=(33.132, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 7,
+    label = "c6-C6H9 <=> H + C6H8-c6-14",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.097e+09, 's^-1'), n=1.299, Ea=(33.394, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 8,
+    label = "c5-C6H9 <=> c5-C6H9-3",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(5.265e-07, 's^-1'), n=5.639, Ea=(24.541, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 9,
+    label = "c5-C6H9 <=> c5-C6H9-2",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.537e-16, 's^-1'), n=8.138, Ea=(14.583, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 10,
+    label = "c5-C6H9-2 <=> C5H6 + CH3",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(4.961e+11, 's^-1'), n=0.717, Ea=(38.962, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 11,
+    label = "c5-C6H9-3 <=> c5-C6H9-2",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.239e-08, 's^-1'), n=6.224, Ea=(24.481, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 12,
+    label = "C2H3 + C4H6 <=> C2H4 + nC4H5",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (0.0003437, 'cm^3/(mol*s)'),
+        n = 4.732,
+        Ea = (6.579, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 13,
+    label = "C2H3 + C4H6 <=> C2H4 + iC4H5",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (0.000621, 'cm^3/(mol*s)'),
+        n = 4.814,
+        Ea = (4.902, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+

From f50d2fb811af58d8b24ff9c89fbbd3021f142c83 Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 16:10:10 -0500
Subject: [PATCH 17/38] Created kinetic library,  2017_Mebel_C6H5_C4H4_highP,
 for phenyl radical + vinylacetylene to naphthalene + H calculated with
 G3(MP2,CC)+TST.

---
 .../2017_Mebel_C6H5_C4H4_highP/dictionary.txt | 524 ++++++++++++++++++
 .../2017_Mebel_C6H5_C4H4_highP/reactions.py   | 324 +++++++++++
 2 files changed, 848 insertions(+)
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP/dictionary.txt
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP/reactions.py

diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP/dictionary.txt
new file mode 100644
index 0000000000..3c0b9ec482
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP/dictionary.txt
@@ -0,0 +1,524 @@
+W11
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {4,S} {11,S}
+2  C u0 p0 c0 {1,S} {5,B} {6,B}
+3  C u0 p0 c0 {1,S} {7,D} {12,S}
+4  C u1 p0 c0 {1,S} {7,S} {13,S}
+5  C u0 p0 c0 {2,B} {8,B} {14,S}
+6  C u0 p0 c0 {2,B} {10,B} {18,S}
+7  C u0 p0 c0 {3,D} {4,S} {19,S}
+8  C u0 p0 c0 {5,B} {9,B} {15,S}
+9  C u0 p0 c0 {8,B} {10,B} {16,S}
+10 C u0 p0 c0 {6,B} {9,B} {17,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {10,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {7,S}
+
+W20
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {4,S}
+2  C u0 p0 c0 {1,B} {5,B} {11,S}
+3  C u0 p0 c0 {1,B} {7,B} {15,S}
+4  C u1 p0 c0 {1,S} {8,S} {16,S}
+5  C u0 p0 c0 {2,B} {6,B} {12,S}
+6  C u0 p0 c0 {5,B} {7,B} {13,S}
+7  C u0 p0 c0 {3,B} {6,B} {14,S}
+8  C u0 p0 c0 {4,S} {10,D} {17,S}
+9  C u0 p0 c0 {10,D} {18,S} {19,S}
+10 C u0 p0 c0 {8,D} {9,D}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {9,S}
+
+P2
+1  C u0 p0 c0 {2,B} {3,B} {4,S}
+2  C u0 p0 c0 {1,B} {5,B} {11,S}
+3  C u0 p0 c0 {1,B} {7,B} {15,S}
+4  C u0 p0 c0 {1,S} {8,D} {16,S}
+5  C u0 p0 c0 {2,B} {6,B} {12,S}
+6  C u0 p0 c0 {5,B} {7,B} {13,S}
+7  C u0 p0 c0 {3,B} {6,B} {14,S}
+8  C u0 p0 c0 {4,D} {9,S} {17,S}
+9  C u0 p0 c0 {8,S} {10,T}
+10 C u0 p0 c0 {9,T} {18,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {10,S}
+
+P1
+1  C u0 p0 c0 {2,B} {3,B} {4,B}
+2  C u0 p0 c0 {1,B} {5,B} {6,B}
+3  C u0 p0 c0 {1,B} {7,B} {11,S}
+4  C u0 p0 c0 {1,B} {8,B} {12,S}
+5  C u0 p0 c0 {2,B} {9,B} {13,S}
+6  C u0 p0 c0 {2,B} {10,B} {14,S}
+7  C u0 p0 c0 {3,B} {9,B} {15,S}
+8  C u0 p0 c0 {4,B} {10,B} {16,S}
+9  C u0 p0 c0 {5,B} {7,B} {17,S}
+10 C u0 p0 c0 {6,B} {8,B} {18,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {10,S}
+
+P6
+1  C u0 p0 c0 {2,S} {3,B} {4,B}
+2  C u0 p0 c0 {1,S} {8,D} {9,S}
+3  C u0 p0 c0 {1,B} {5,B} {11,S}
+4  C u0 p0 c0 {1,B} {7,B} {15,S}
+5  C u0 p0 c0 {3,B} {6,B} {12,S}
+6  C u0 p0 c0 {5,B} {7,B} {13,S}
+7  C u0 p0 c0 {4,B} {6,B} {14,S}
+8  C u0 p0 c0 {2,D} {16,S} {17,S}
+9  C u0 p0 c0 {2,S} {10,T}
+10 C u0 p0 c0 {9,T} {18,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {10,S}
+
+P4
+1  C u0 p0 c0 {2,B} {3,B} {9,S}
+2  C u0 p0 c0 {1,B} {4,B} {11,S}
+3  C u0 p0 c0 {1,B} {6,B} {15,S}
+4  C u0 p0 c0 {2,B} {5,B} {12,S}
+5  C u0 p0 c0 {4,B} {6,B} {13,S}
+6  C u0 p0 c0 {3,B} {5,B} {14,S}
+7  C u0 p0 c0 {8,D} {10,S} {16,S}
+8  C u0 p0 c0 {7,D} {17,S} {18,S}
+9  C u0 p0 c0 {1,S} {10,T}
+10 C u0 p0 c0 {7,S} {9,T}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {8,S}
+
+P5
+1  C u0 p0 c0 {2,B} {3,B} {7,S}
+2  C u0 p0 c0 {1,B} {4,B} {11,S}
+3  C u0 p0 c0 {1,B} {6,B} {15,S}
+4  C u0 p0 c0 {2,B} {5,B} {12,S}
+5  C u0 p0 c0 {4,B} {6,B} {13,S}
+6  C u0 p0 c0 {3,B} {5,B} {14,S}
+7  C u0 p0 c0 {1,S} {9,D} {16,S}
+8  C u0 p0 c0 {10,D} {17,S} {18,S}
+9  C u0 p0 c0 {7,D} {10,D}
+10 C u0 p0 c0 {8,D} {9,D}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {8,S}
+
+H
+multiplicity 2
+1 H u1 p0 c0
+
+C4H4
+1 C u0 p0 c0 {2,D} {3,S} {5,S}
+2 C u0 p0 c0 {1,D} {6,S} {7,S}
+3 C u0 p0 c0 {1,S} {4,T}
+4 C u0 p0 c0 {3,T} {8,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+
+W19
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2  C u0 p0 c0 {1,S} {3,D} {8,S}
+3  C u0 p0 c0 {1,S} {2,D} {13,S}
+4  C u0 p0 c0 {1,S} {6,D} {11,S}
+5  C u0 p0 c0 {1,S} {7,D} {12,S}
+6  C u0 p0 c0 {4,D} {9,S} {14,S}
+7  C u0 p0 c0 {5,D} {9,S} {16,S}
+8  C u0 p0 c0 {2,S} {10,D} {17,S}
+9  C u1 p0 c0 {6,S} {7,S} {15,S}
+10 C u0 p0 c0 {8,D} {18,S} {19,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {9,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {10,S}
+19 H u0 p0 c0 {10,S}
+
+W17
+multiplicity 2
+1  C u0 p0 c0 {2,S} {4,S} {5,S} {11,S}
+2  C u0 p0 c0 {1,S} {3,B} {6,B}
+3  C u0 p0 c0 {2,B} {4,S} {7,B}
+4  C u1 p0 c0 {1,S} {3,S} {12,S}
+5  C u0 p0 c0 {1,S} {10,D} {13,S}
+6  C u0 p0 c0 {2,B} {8,B} {14,S}
+7  C u0 p0 c0 {3,B} {9,B} {17,S}
+8  C u0 p0 c0 {6,B} {9,B} {15,S}
+9  C u0 p0 c0 {7,B} {8,B} {16,S}
+10 C u0 p0 c0 {5,D} {18,S} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {10,S}
+19 H u0 p0 c0 {10,S}
+
+W16
+multiplicity 2
+1  C u0 p0 c0 {3,S} {9,S} {11,S} {12,S}
+2  C u0 p0 c0 {3,S} {4,B} {5,B}
+3  C u1 p0 c0 {1,S} {2,S} {13,S}
+4  C u0 p0 c0 {2,B} {6,B} {14,S}
+5  C u0 p0 c0 {2,B} {8,B} {18,S}
+6  C u0 p0 c0 {4,B} {7,B} {15,S}
+7  C u0 p0 c0 {6,B} {8,B} {16,S}
+8  C u0 p0 c0 {5,B} {7,B} {17,S}
+9  C u0 p0 c0 {1,S} {10,T}
+10 C u0 p0 c0 {9,T} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {5,S}
+19 H u0 p0 c0 {10,S}
+
+W15
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {4,S} {11,S}
+2  C u0 p0 c0 {1,S} {4,S} {12,S} {13,S}
+3  C u0 p0 c0 {1,S} {5,B} {6,B}
+4  C u0 p0 c0 {1,S} {2,S} {10,D}
+5  C u0 p0 c0 {3,B} {7,B} {14,S}
+6  C u0 p0 c0 {3,B} {9,B} {18,S}
+7  C u0 p0 c0 {5,B} {8,B} {15,S}
+8  C u0 p0 c0 {7,B} {9,B} {16,S}
+9  C u0 p0 c0 {6,B} {8,B} {17,S}
+10 C u1 p0 c0 {4,D} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {10,S}
+
+W14
+multiplicity 2
+1  C u0 p0 c0 {2,S} {8,S} {9,S} {11,S}
+2  C u0 p0 c0 {1,S} {3,B} {4,B}
+3  C u0 p0 c0 {2,B} {5,B} {12,S}
+4  C u0 p0 c0 {2,B} {7,B} {16,S}
+5  C u0 p0 c0 {3,B} {6,B} {13,S}
+6  C u0 p0 c0 {5,B} {7,B} {14,S}
+7  C u0 p0 c0 {4,B} {6,B} {15,S}
+8  C u1 p0 c0 {1,S} {17,S} {18,S}
+9  C u0 p0 c0 {1,S} {10,T}
+10 C u0 p0 c0 {9,T} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {10,S}
+
+W13
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {4,S} {11,S}
+2  C u1 p0 c0 {1,S} {5,S} {6,S}
+3  C u0 p0 c0 {1,S} {7,D} {12,S}
+4  C u0 p0 c0 {1,S} {8,D} {13,S}
+5  C u0 p0 c0 {2,S} {9,D} {14,S}
+6  C u0 p0 c0 {2,S} {10,D} {15,S}
+7  C u0 p0 c0 {3,D} {9,S} {18,S}
+8  C u0 p0 c0 {4,D} {10,S} {19,S}
+9  C u0 p0 c0 {5,D} {7,S} {16,S}
+10 C u0 p0 c0 {6,D} {8,S} {17,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {10,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {8,S}
+
+C6H5
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {9,S}
+2  C u0 p0 c0 {1,B} {4,B} {7,S}
+3  C u0 p0 c0 {1,B} {5,B} {8,S}
+4  C u0 p0 c0 {2,B} {6,B} {10,S}
+5  C u0 p0 c0 {3,B} {6,B} {11,S}
+6  C u1 p0 c0 {4,B} {5,B}
+7  H u0 p0 c0 {2,S}
+8  H u0 p0 c0 {3,S}
+9  H u0 p0 c0 {1,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+
+W10
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {4,S}
+2  C u0 p0 c0 {1,B} {5,B} {11,S}
+3  C u0 p0 c0 {1,B} {7,B} {15,S}
+4  C u0 p0 c0 {1,S} {8,D} {16,S}
+5  C u0 p0 c0 {2,B} {6,B} {12,S}
+6  C u0 p0 c0 {5,B} {7,B} {13,S}
+7  C u0 p0 c0 {3,B} {6,B} {14,S}
+8  C u0 p0 c0 {4,D} {9,S} {17,S}
+9  C u0 p0 c0 {8,S} {10,D} {18,S}
+10 C u1 p0 c0 {9,D} {19,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {10,S}
+
+W7
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,S} {10,B}
+2  C u0 p0 c0 {1,B} {4,B} {13,S}
+3  C u0 p0 c0 {1,S} {5,D} {14,S}
+4  C u0 p0 c0 {2,B} {6,B} {12,S}
+5  C u0 p0 c0 {3,D} {7,S} {15,S}
+6  C u0 p0 c0 {4,B} {8,B} {11,S}
+7  C u0 p0 c0 {5,S} {9,D} {16,S}
+8  C u0 p0 c0 {6,B} {10,B} {17,S}
+9  C u0 p0 c0 {7,D} {18,S} {19,S}
+10 C u1 p0 c0 {1,B} {8,B}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {9,S}
+
+W6
+multiplicity 2
+1  C u0 p0 c0 {2,S} {4,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {3,B} {5,B}
+3  C u0 p0 c0 {2,B} {6,B} {7,S}
+4  C u0 p0 c0 {1,S} {8,D} {13,S}
+5  C u0 p0 c0 {2,B} {9,B} {15,S}
+6  C u0 p0 c0 {3,B} {10,B} {14,S}
+7  C u1 p0 c0 {3,S} {8,S} {18,S}
+8  C u0 p0 c0 {4,D} {7,S} {19,S}
+9  C u0 p0 c0 {5,B} {10,B} {16,S}
+10 C u0 p0 c0 {6,B} {9,B} {17,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {10,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {8,S}
+
+W5
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {10,S} {13,S} {14,S}
+3  C u0 p0 c0 {1,S} {4,B} {5,B}
+4  C u0 p0 c0 {3,B} {6,B} {9,S}
+5  C u0 p0 c0 {3,B} {7,B} {16,S}
+6  C u0 p0 c0 {4,B} {8,B} {15,S}
+7  C u0 p0 c0 {5,B} {8,B} {17,S}
+8  C u0 p0 c0 {6,B} {7,B} {18,S}
+9  C u0 p0 c0 {4,S} {10,D} {19,S}
+10 C u1 p0 c0 {2,S} {9,D}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {9,S}
+
+W4
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {9,S} {13,S} {14,S}
+3  C u0 p0 c0 {1,S} {4,B} {8,B}
+4  C u0 p0 c0 {3,B} {5,B} {15,S}
+5  C u0 p0 c0 {4,B} {6,B} {16,S}
+6  C u0 p0 c0 {5,B} {7,B} {17,S}
+7  C u0 p0 c0 {6,B} {8,B} {18,S}
+8  C u1 p0 c0 {3,B} {7,B}
+9  C u0 p0 c0 {2,S} {10,T}
+10 C u0 p0 c0 {9,T} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {10,S}
+
+W3
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {7,S}
+2  C u0 p0 c0 {1,B} {4,B} {11,S}
+3  C u0 p0 c0 {1,B} {6,B} {15,S}
+4  C u0 p0 c0 {2,B} {5,B} {12,S}
+5  C u0 p0 c0 {4,B} {6,B} {13,S}
+6  C u0 p0 c0 {3,B} {5,B} {14,S}
+7  C u0 p0 c0 {1,S} {10,D} {16,S}
+8  C u0 p0 c0 {9,S} {10,D} {17,S}
+9  C u1 p0 c0 {8,S} {18,S} {19,S}
+10 C u0 p0 c0 {7,D} {8,D}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {9,S}
+
+W2
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,B} {4,B}
+2  C u0 p0 c0 {1,S} {8,S} {10,D}
+3  C u0 p0 c0 {1,B} {5,B} {11,S}
+4  C u0 p0 c0 {1,B} {7,B} {15,S}
+5  C u0 p0 c0 {3,B} {6,B} {12,S}
+6  C u0 p0 c0 {5,B} {7,B} {13,S}
+7  C u0 p0 c0 {4,B} {6,B} {14,S}
+8  C u0 p0 c0 {2,S} {9,D} {16,S}
+9  C u0 p0 c0 {8,D} {17,S} {18,S}
+10 C u1 p0 c0 {2,D} {19,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {10,S}
+
+W1
+multiplicity 2
+1  C u0 p0 c0 {2,S} {8,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {3,B} {4,B}
+3  C u0 p0 c0 {2,B} {5,B} {13,S}
+4  C u0 p0 c0 {2,B} {7,B} {17,S}
+5  C u0 p0 c0 {3,B} {6,B} {14,S}
+6  C u0 p0 c0 {5,B} {7,B} {15,S}
+7  C u0 p0 c0 {4,B} {6,B} {16,S}
+8  C u1 p0 c0 {1,S} {9,S} {18,S}
+9  C u0 p0 c0 {8,S} {10,T}
+10 C u0 p0 c0 {9,T} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {4,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {10,S}
+
+W9
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {10,S}
+2  C u0 p0 c0 {1,B} {4,B} {11,S}
+3  C u0 p0 c0 {1,B} {6,B} {15,S}
+4  C u0 p0 c0 {2,B} {5,B} {12,S}
+5  C u0 p0 c0 {4,B} {6,B} {13,S}
+6  C u0 p0 c0 {3,B} {5,B} {14,S}
+7  C u0 p0 c0 {8,S} {9,D} {16,S}
+8  C u0 p0 c0 {7,S} {10,D} {17,S}
+9  C u0 p0 c0 {7,D} {18,S} {19,S}
+10 C u1 p0 c0 {1,S} {8,D}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {9,S}
+
+W8
+multiplicity 2
+1  C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+2  C u0 p0 c0 {1,S} {3,S} {4,D}
+3  C u0 p0 c0 {2,S} {5,B} {6,B}
+4  C u0 p0 c0 {1,S} {2,D} {12,S}
+5  C u0 p0 c0 {3,B} {7,B} {13,S}
+6  C u0 p0 c0 {3,B} {9,B} {17,S}
+7  C u0 p0 c0 {5,B} {8,B} {14,S}
+8  C u0 p0 c0 {7,B} {9,B} {15,S}
+9  C u0 p0 c0 {6,B} {8,B} {16,S}
+10 C u1 p0 c0 {1,S} {18,S} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {10,S}
+19 H u0 p0 c0 {10,S}
+
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP/reactions.py
new file mode 100644
index 0000000000..1e2952c40c
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP/reactions.py
@@ -0,0 +1,324 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "2017_Mebel_C6H5_C4H4_highP"
+shortDesc = u"G3(MP2,CC)//B3LYP/6-311G(d,p)"
+longDesc = u"""
+C10H9 PES including phenyl radical + vinylacetylene and naphthalene+H, 
+calculated using G3(MP2,CC)+TST.
+
+Kinetics from:
+Mebel, A. M.; Landera, A.; Kaiser, R. I., Formation Mechanisms of Naphthalene and Indene: 
+From the Interstellar Medium to Combustion Flames. J. Phys. Chem. A 2017, 121, 901-926. 
+"""
+entry(
+    index = 1,
+    label = "W1 <=> W4",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(264300, 's^-1'), n=1.839, Ea=(33.509, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 2,
+    label = "W1 <=> W14",
+    degeneracy = 1,
+    duplicate = True,
+    kinetics = Arrhenius(A=(7.179e+07, 's^-1'), n=1.101, Ea=(27.148, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 3,
+    label = "W1 <=> W16",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(120000, 's^-1'), n=2.099, Ea=(35.296, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 4,
+    label = "C6H5 + C4H4 <=> W1",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (32420, 'cm^3/(mol*s)'),
+        n = 2.179,
+        Ea = (-0.282, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 5,
+    label = "W1 <=> P2 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.456e+08, 's^-1'), n=1.511, Ea=(40.052, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 6,
+    label = "W2 <=> W8",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.54e+10, 's^-1'), n=0.69, Ea=(20.376, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 7,
+    label = "W2 <=> W19",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(9.423e+09, 's^-1'), n=0.834, Ea=(24.235, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 8,
+    label = "C6H5 + C4H4 <=> W2",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (392600, 'cm^3/(mol*s)'),
+        n = 2.192,
+        Ea = (4.297, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 9,
+    label = "W3 <=> W7",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.62e+09, 's^-1'), n=1.05, Ea=(31.179, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 10,
+    label = "W3 <=> W19",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.233e+11, 's^-1'), n=0.39, Ea=(35.846, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 11,
+    label = "W3 <=> W20",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.806e+09, 's^-1'), n=1.172, Ea=(51.258, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 12,
+    label = "C6H5 + C4H4 <=> W3",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (44410, 'cm^3/(mol*s)'),
+        n = 2.177,
+        Ea = (1.454, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 13,
+    label = "W4 <=> W5",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(6.09e+08, 's^-1'), n=0.695, Ea=(6.499, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 14,
+    label = "W5 <=> W6",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(9.346e+08, 's^-1'), n=1.296, Ea=(39.967, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 15,
+    label = "W7 <=> W6",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.983e+12, 's^-1'), n=-0.321, Ea=(5.655, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 16,
+    label = "W9 <=> W7",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(65110, 's^-1'), n=2.209, Ea=(29.053, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 17,
+    label = "W17 <=> W7",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(4.323e+10, 's^-1'), n=0.901, Ea=(33.428, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 18,
+    label = "W9 <=> W8",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.126e+14, 's^-1'), n=-0.355, Ea=(28.539, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 19,
+    label = "W9 <=> W10",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.048e+09, 's^-1'), n=0.924, Ea=(30.972, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 20,
+    label = "W10 <=> P2 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.076e+12, 's^-1'), n=0.597, Ea=(36.928, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 21,
+    label = "W11 <=> W10",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.899e+10, 's^-1'), n=0.97, Ea=(33.321, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 22,
+    label = "W10 <=> W13",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(6.258e+10, 's^-1'), n=0.21, Ea=(7.415, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 23,
+    label = "W10 <=> W20",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(7.56e+08, 's^-1'), n=1.408, Ea=(41.295, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 24,
+    label = "W14 <=> W15",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.881e+08, 's^-1'), n=1.062, Ea=(16.546, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 25,
+    label = "W16 <=> W15",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(8.443e+10, 's^-1'), n=0.474, Ea=(23.82, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 26,
+    label = "W16 <=> P2 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.394e+10, 's^-1'), n=1.133, Ea=(39.957, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 27,
+    label = "W7 <=> W20",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.658e+09, 's^-1'), n=0.699, Ea=(7.063, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 28,
+    label = "W20 <=> P2 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.951e+13, 's^-1'), n=0.612, Ea=(49.045, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 29,
+    label = "C6H5 + C4H4 <=> W14",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1571, 'cm^3/(mol*s)'), n=2.63, Ea=(2.072, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 30,
+    label = "P1 + H <=> W6",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (1.824e+09, 'cm^3/(mol*s)'),
+        n = 1.551,
+        Ea = (4.518, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 31,
+    label = "P1 + H <=> W13",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (1.785e+08, 'cm^3/(mol*s)'),
+        n = 1.663,
+        Ea = (10.356, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 32,
+    label = "P4 + H <=> W3",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (1.163e+11, 'cm^3/(mol*s)'),
+        n = 1.054,
+        Ea = (3.968, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 33,
+    label = "P4 + H <=> W9",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (6.786e+08, 'cm^3/(mol*s)'),
+        n = 1.533,
+        Ea = (3.846, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 34,
+    label = "P5 + H <=> W3",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (5.278e+08, 'cm^3/(mol*s)'),
+        n = 1.505,
+        Ea = (5.344, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 35,
+    label = "P5 + H <=> W20",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (1.149e+09, 'cm^3/(mol*s)'),
+        n = 1.595,
+        Ea = (4.014, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 36,
+    label = "P6 + H <=> W14",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (1.081e+08, 'cm^3/(mol*s)'),
+        n = 1.65,
+        Ea = (6.797, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 37,
+    label = "W14 <=> W1",
+    degeneracy = 1,
+    duplicate = True,
+    kinetics = Arrhenius(A=(7.809e+07, 's^-1'), n=1.057, Ea=(15.061, 'kcal/mol'), T0=(1, 'K')),
+)
+

From f4a8333ebe40715dc17ac983831bba0a89cefbb4 Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 16:24:46 -0500
Subject: [PATCH 18/38] Created kinetic library, 2016_Mebel_C9H9_highP, for
 C9H9 PES calculated using  G3(MP2,CC)+TST.

PES includes indene + H formation through all of the following pathways:

1. benzyl + C2H2
2. phenyl + allene
3. 1-phenylallyl isomerization
---
 .../2016_Mebel_C9H9_highP/dictionary.txt      | 515 +++++++++++++++++
 .../2016_Mebel_C9H9_highP/reactions.py        | 543 ++++++++++++++++++
 2 files changed, 1058 insertions(+)
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/dictionary.txt
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/reactions.py

diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/dictionary.txt
new file mode 100644
index 0000000000..d942f574fd
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/dictionary.txt
@@ -0,0 +1,515 @@
+W8_9
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,B} {4,B}
+2  C u1 p0 c0 {1,S} {8,S} {10,S}
+3  C u0 p0 c0 {1,B} {5,B} {12,S}
+4  C u0 p0 c0 {1,B} {7,B} {16,S}
+5  C u0 p0 c0 {3,B} {6,B} {13,S}
+6  C u0 p0 c0 {5,B} {7,B} {14,S}
+7  C u0 p0 c0 {4,B} {6,B} {15,S}
+8  C u0 p0 c0 {2,S} {9,D} {11,S}
+9  C u0 p0 c0 {8,D} {17,S} {18,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {8,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {9,S}
+
+H2CCCH2
+1 C u0 p0 c0 {3,D} {4,S} {5,S}
+2 C u0 p0 c0 {3,D} {6,S} {7,S}
+3 C u0 p0 c0 {1,D} {2,D}
+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}
+
+phenyl-allene
+1  C u0 p0 c0 {2,B} {3,B} {7,S}
+2  C u0 p0 c0 {1,B} {4,B} {10,S}
+3  C u0 p0 c0 {1,B} {5,B} {11,S}
+4  C u0 p0 c0 {2,B} {6,B} {12,S}
+5  C u0 p0 c0 {3,B} {6,B} {13,S}
+6  C u0 p0 c0 {4,B} {5,B} {14,S}
+7  C u0 p0 c0 {1,S} {9,D} {15,S}
+8  C u0 p0 c0 {9,D} {16,S} {17,S}
+9  C u0 p0 c0 {7,D} {8,D}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {8,S}
+
+W24
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {9,S} {10,S}
+2  C u0 p0 c0 {1,S} {4,S} {11,S} {12,S}
+3  C u0 p0 c0 {1,S} {4,B} {5,B}
+4  C u0 p0 c0 {2,S} {3,B} {6,B}
+5  C u0 p0 c0 {3,B} {7,B} {13,S}
+6  C u0 p0 c0 {4,B} {8,B} {16,S}
+7  C u0 p0 c0 {5,B} {8,B} {14,S}
+8  C u0 p0 c0 {6,B} {7,B} {15,S}
+9  C u1 p0 c0 {1,S} {17,S} {18,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {9,S}
+
+W22
+multiplicity 2
+1  C u0 p0 c0 {3,S} {5,S} {10,S} {13,S}
+2  C u0 p0 c0 {4,S} {5,S} {11,S} {12,S}
+3  C u0 p0 c0 {1,S} {4,B} {6,B}
+4  C u0 p0 c0 {2,S} {3,B} {7,B}
+5  C u1 p0 c0 {1,S} {2,S} {14,S}
+6  C u0 p0 c0 {3,B} {8,B} {15,S}
+7  C u0 p0 c0 {4,B} {9,B} {16,S}
+8  C u0 p0 c0 {6,B} {9,B} {17,S}
+9  C u0 p0 c0 {7,B} {8,B} {18,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {1,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+
+W23
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {10,S} {11,S}
+2  C u0 p0 c0 {1,S} {5,S} {12,S} {13,S}
+3  C u0 p0 c0 {1,S} {4,B} {6,B}
+4  C u0 p0 c0 {3,B} {5,S} {7,B}
+5  C u1 p0 c0 {2,S} {4,S} {14,S}
+6  C u0 p0 c0 {3,B} {9,B} {18,S}
+7  C u0 p0 c0 {4,B} {8,B} {15,S}
+8  C u0 p0 c0 {7,B} {9,B} {16,S}
+9  C u0 p0 c0 {6,B} {8,B} {17,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {6,S}
+
+W20
+multiplicity 2
+1  C u0 p0 c0 {2,S} {8,S} {10,S} {11,S}
+2  C u0 p0 c0 {1,S} {3,B} {4,B}
+3  C u0 p0 c0 {2,B} {6,B} {17,S}
+4  C u0 p0 c0 {2,B} {7,B} {16,S}
+5  C u0 p0 c0 {6,B} {7,B} {12,S}
+6  C u0 p0 c0 {3,B} {5,B} {14,S}
+7  C u0 p0 c0 {4,B} {5,B} {15,S}
+8  C u0 p0 c0 {1,S} {9,D} {13,S}
+9  C u1 p0 c0 {8,D} {18,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {8,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {3,S}
+18 H u0 p0 c0 {9,S}
+
+W21
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {10,S} {11,S}
+2  C u0 p0 c0 {1,S} {4,B} {9,B}
+3  C u0 p0 c0 {1,S} {8,D} {12,S}
+4  C u0 p0 c0 {2,B} {5,B} {15,S}
+5  C u0 p0 c0 {4,B} {6,B} {14,S}
+6  C u0 p0 c0 {5,B} {7,B} {13,S}
+7  C u0 p0 c0 {6,B} {9,B} {16,S}
+8  C u0 p0 c0 {3,D} {17,S} {18,S}
+9  C u1 p0 c0 {2,B} {7,B}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {8,S}
+
+W29
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2  C u0 p0 c0 {1,S} {3,S} {10,S} {11,S}
+3  C u0 p0 c0 {1,S} {2,S} {9,D}
+4  C u0 p0 c0 {1,S} {6,D} {12,S}
+5  C u0 p0 c0 {1,S} {7,D} {13,S}
+6  C u0 p0 c0 {4,D} {8,S} {14,S}
+7  C u0 p0 c0 {5,D} {8,S} {16,S}
+8  C u1 p0 c0 {6,S} {7,S} {15,S}
+9  C u0 p0 c0 {3,D} {17,S} {18,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {9,S}
+
+W45
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {7,S}
+2  C u0 p0 c0 {1,B} {4,B} {8,S}
+3  C u0 p0 c0 {1,B} {5,B} {10,S}
+4  C u0 p0 c0 {2,B} {6,B} {13,S}
+5  C u0 p0 c0 {3,B} {6,B} {11,S}
+6  C u0 p0 c0 {4,B} {5,B} {12,S}
+7  C u0 p0 c0 {1,S} {9,D} {14,S}
+8  C u1 p0 c0 {2,S} {15,S} {16,S}
+9  C u0 p0 c0 {7,D} {17,S} {18,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {9,S}
+
+HCCCH3
+1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,T}
+3 C u0 p0 c0 {2,T} {7,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {3,S}
+
+CH3
+multiplicity 2
+1 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}
+
+phenylacetylene
+1  C u0 p0 c0 {2,B} {3,B} {7,S}
+2  C u0 p0 c0 {1,B} {4,B} {9,S}
+3  C u0 p0 c0 {1,B} {6,B} {13,S}
+4  C u0 p0 c0 {2,B} {5,B} {10,S}
+5  C u0 p0 c0 {4,B} {6,B} {11,S}
+6  C u0 p0 c0 {3,B} {5,B} {12,S}
+7  C u0 p0 c0 {1,S} {8,T}
+8  C u0 p0 c0 {7,T} {14,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {8,S}
+
+P2
+1  C u0 p0 c0 {8,S} {10,S} {11,S} {12,S}
+2  C u0 p0 c0 {3,B} {4,B} {9,S}
+3  C u0 p0 c0 {2,B} {5,B} {13,S}
+4  C u0 p0 c0 {2,B} {7,B} {15,S}
+5  C u0 p0 c0 {3,B} {6,B} {14,S}
+6  C u0 p0 c0 {5,B} {7,B} {17,S}
+7  C u0 p0 c0 {4,B} {6,B} {16,S}
+8  C u0 p0 c0 {1,S} {9,T}
+9  C u0 p0 c0 {2,S} {8,T}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {6,S}
+
+P4
+1  C u0 p0 c0 {2,S} {8,S} {10,S} {11,S}
+2  C u0 p0 c0 {1,S} {3,B} {4,B}
+3  C u0 p0 c0 {2,B} {5,B} {12,S}
+4  C u0 p0 c0 {2,B} {7,B} {16,S}
+5  C u0 p0 c0 {3,B} {6,B} {13,S}
+6  C u0 p0 c0 {5,B} {7,B} {14,S}
+7  C u0 p0 c0 {4,B} {6,B} {15,S}
+8  C u0 p0 c0 {1,S} {9,T}
+9  C u0 p0 c0 {8,T} {17,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {9,S}
+
+W3_4
+multiplicity 2
+1  C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+2  C u0 p0 c0 {3,S} {4,B} {5,B}
+3  C u0 p0 c0 {1,S} {2,S} {9,D}
+4  C u0 p0 c0 {2,B} {6,B} {13,S}
+5  C u0 p0 c0 {2,B} {8,B} {16,S}
+6  C u0 p0 c0 {4,B} {7,B} {14,S}
+7  C u0 p0 c0 {6,B} {8,B} {15,S}
+8  C u0 p0 c0 {5,B} {7,B} {17,S}
+9  C u1 p0 c0 {3,D} {18,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+
+H
+multiplicity 2
+1 H u1 p0 c0
+
+phenyl
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {7,S}
+2  C u0 p0 c0 {1,B} {4,B} {8,S}
+3  C u0 p0 c0 {1,B} {5,B} {9,S}
+4  C u0 p0 c0 {2,B} {6,B} {10,S}
+5  C u0 p0 c0 {3,B} {6,B} {11,S}
+6  C u1 p0 c0 {4,B} {5,B}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {2,S}
+9  H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+
+W31
+multiplicity 2
+1  C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+2  C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+3  C u0 p0 c0 {1,S} {2,S} {4,D}
+4  C u0 p0 c0 {1,S} {3,D} {13,S}
+5  C u0 p0 c0 {1,S} {7,D} {14,S}
+6  C u0 p0 c0 {1,S} {8,D} {15,S}
+7  C u0 p0 c0 {5,D} {9,S} {16,S}
+8  C u0 p0 c0 {6,D} {9,S} {17,S}
+9  C u1 p0 c0 {7,S} {8,S} {18,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+
+Indene
+1  C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+2  C u0 p0 c0 {1,S} {3,B} {6,B}
+3  C u0 p0 c0 {2,B} {5,S} {7,B}
+4  C u0 p0 c0 {1,S} {5,D} {12,S}
+5  C u0 p0 c0 {3,S} {4,D} {14,S}
+6  C u0 p0 c0 {2,B} {9,B} {17,S}
+7  C u0 p0 c0 {3,B} {8,B} {13,S}
+8  C u0 p0 c0 {7,B} {9,B} {15,S}
+9  C u0 p0 c0 {6,B} {8,B} {16,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {6,S}
+
+benzyl
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {7,S}
+2  C u0 p0 c0 {1,B} {4,B} {11,S}
+3  C u0 p0 c0 {1,B} {6,B} {10,S}
+4  C u0 p0 c0 {2,B} {5,B} {8,S}
+5  C u0 p0 c0 {4,B} {6,B} {12,S}
+6  C u0 p0 c0 {3,B} {5,B} {9,S}
+7  C u1 p0 c0 {1,S} {13,S} {14,S}
+8  H u0 p0 c0 {4,S}
+9  H u0 p0 c0 {6,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+
+C2H2
+1 H u0 p0 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,T}
+3 C u0 p0 c0 {2,T} {4,S}
+4 H u0 p0 c0 {3,S}
+
+W18
+multiplicity 2
+1  C u0 p0 c0 {3,S} {4,S} {5,S} {10,S}
+2  C u0 p0 c0 {3,S} {6,S} {11,S} {12,S}
+3  C u0 p0 c0 {1,S} {2,S} {7,D}
+4  C u0 p0 c0 {1,S} {6,D} {15,S}
+5  C u0 p0 c0 {1,S} {8,D} {13,S}
+6  C u0 p0 c0 {2,S} {4,D} {14,S}
+7  C u0 p0 c0 {3,D} {9,S} {17,S}
+8  C u0 p0 c0 {5,D} {9,S} {18,S}
+9  C u1 p0 c0 {7,S} {8,S} {16,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {8,S}
+
+W15
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {4,S} {10,S}
+2  C u0 p0 c0 {1,S} {5,S} {11,S} {12,S}
+3  C u0 p0 c0 {1,S} {6,S} {7,D}
+4  C u0 p0 c0 {1,S} {8,D} {14,S}
+5  C u0 p0 c0 {2,S} {6,D} {13,S}
+6  C u0 p0 c0 {3,S} {5,D} {16,S}
+7  C u0 p0 c0 {3,D} {9,S} {15,S}
+8  C u0 p0 c0 {4,D} {9,S} {18,S}
+9  C u1 p0 c0 {7,S} {8,S} {17,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {8,S}
+
+W13
+multiplicity 2
+1  C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {3,S} {8,D}
+3  C u0 p0 c0 {2,S} {4,B} {9,B}
+4  C u0 p0 c0 {3,B} {5,B} {14,S}
+5  C u0 p0 c0 {4,B} {6,B} {15,S}
+6  C u0 p0 c0 {5,B} {7,B} {13,S}
+7  C u0 p0 c0 {6,B} {9,B} {16,S}
+8  C u0 p0 c0 {2,D} {17,S} {18,S}
+9  C u1 p0 c0 {3,B} {7,B}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {8,S}
+
+W11
+multiplicity 2
+1  C u0 p0 c0 {2,S} {9,S} {10,S} {11,S}
+2  C u0 p0 c0 {1,S} {3,B} {4,B}
+3  C u0 p0 c0 {2,B} {5,B} {12,S}
+4  C u0 p0 c0 {2,B} {6,B} {13,S}
+5  C u0 p0 c0 {3,B} {7,B} {14,S}
+6  C u0 p0 c0 {4,B} {7,B} {15,S}
+7  C u0 p0 c0 {5,B} {6,B} {16,S}
+8  C u0 p0 c0 {9,D} {17,S} {18,S}
+9  C u1 p0 c0 {1,S} {8,D}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {8,S}
+
+W6
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,B} {4,B}
+2  C u0 p0 c0 {1,S} {8,D} {9,S}
+3  C u0 p0 c0 {1,B} {5,B} {10,S}
+4  C u0 p0 c0 {1,B} {7,B} {14,S}
+5  C u0 p0 c0 {3,B} {6,B} {11,S}
+6  C u0 p0 c0 {5,B} {7,B} {12,S}
+7  C u0 p0 c0 {4,B} {6,B} {13,S}
+8  C u0 p0 c0 {2,D} {15,S} {16,S}
+9  C u1 p0 c0 {2,S} {17,S} {18,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {9,S}
+
+W5
+multiplicity 2
+1  C u0 p0 c0 {8,S} {10,S} {11,S} {12,S}
+2  C u0 p0 c0 {3,B} {4,B} {9,S}
+3  C u0 p0 c0 {2,B} {5,B} {13,S}
+4  C u0 p0 c0 {2,B} {7,B} {16,S}
+5  C u0 p0 c0 {3,B} {6,B} {14,S}
+6  C u0 p0 c0 {5,B} {7,B} {15,S}
+7  C u0 p0 c0 {4,B} {6,B} {17,S}
+8  C u0 p0 c0 {1,S} {9,D} {18,S}
+9  C u1 p0 c0 {2,S} {8,D}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {8,S}
+
+W1_2
+multiplicity 2
+1  C u0 p0 c0 {9,S} {10,S} {11,S} {12,S}
+2  C u0 p0 c0 {3,B} {4,B} {8,S}
+3  C u0 p0 c0 {2,B} {5,B} {13,S}
+4  C u0 p0 c0 {2,B} {7,B} {16,S}
+5  C u0 p0 c0 {3,B} {6,B} {14,S}
+6  C u0 p0 c0 {5,B} {7,B} {15,S}
+7  C u0 p0 c0 {4,B} {6,B} {17,S}
+8  C u0 p0 c0 {2,S} {9,D} {18,S}
+9  C u1 p0 c0 {1,S} {8,D}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {8,S}
+
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/reactions.py
new file mode 100644
index 0000000000..9da43a410d
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/reactions.py
@@ -0,0 +1,543 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "2016_Mebel_C9H9_highP"
+shortDesc = u""
+longDesc = u"""
+TST calculations on C9H9 PES (G3(MP2,CC)//B3LYP/6-311G**) of:
+
+Mebel, A. M.; Georgievskii, Y.; Jasper, A. W.; Klippenstein, S. J., 
+Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene. 
+Faraday Discuss. 2016, 195, 637-670.
+
+PES connects all of the following to Indene + H formation:
+1. Benzyl + C2H2
+2. Phenyl + Allene
+3. 1-Phenylallyl Isomerizations
+
+"""
+entry(
+    index = 1,
+    label = "W1_2 <=> W5",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.75e+11, 's^-1'), n=0.633, Ea=(46.955, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 2,
+    label = "W1_2 <=> W8_9",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(401300, 's^-1'), n=2.064, Ea=(37.093, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 3,
+    label = "W1_2 <=> W31",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.66e+11, 's^-1'), n=0.412, Ea=(27.805, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 4,
+    label = "W3_4 <=> W13",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.915e+06, 's^-1'), n=1.697, Ea=(19.915, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 5,
+    label = "W3_4 <=> W31",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.454e+11, 's^-1'), n=0.447, Ea=(24.536, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 6,
+    label = "W3_4 <=> W6",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(240, 's^-1'), n=2.932, Ea=(30.907, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 7,
+    label = "W5 <=> W8_9",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(53440, 's^-1'), n=2.305, Ea=(38.286, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 8,
+    label = "W6 <=> W13",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.166e+07, 's^-1'), n=1.625, Ea=(37.367, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 9,
+    label = "W6 <=> W29",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.185e+11, 's^-1'), n=0.586, Ea=(37.614, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 10,
+    label = "W8_9 <=> W20",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(420000, 's^-1'), n=2.094, Ea=(61.014, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 11,
+    label = "W8_9 <=> W11",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(7.5e+08, 's^-1'), n=0.835, Ea=(58.13, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 12,
+    label = "W8_9 <=> W15",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.63e+12, 's^-1'), n=-0.455, Ea=(30.695, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 13,
+    label = "W8_9 <=> W21",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.45e+06, 's^-1'), n=1.572, Ea=(60.563, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 14,
+    label = "W11 <=> W21",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.286e+08, 's^-1'), n=1.323, Ea=(24.182, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 15,
+    label = "W11 <=> W29",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.241e+10, 's^-1'), n=0.754, Ea=(22.335, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 16,
+    label = "W11 <=> W20",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.37e+08, 's^-1'), n=1.713, Ea=(43.474, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 17,
+    label = "W21 <=> W22",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(6.999e+07, 's^-1'), n=0.942, Ea=(10.168, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 18,
+    label = "W21 <=> W24",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(5.932e+07, 's^-1'), n=1.035, Ea=(14.54, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 19,
+    label = "W21 <=> W20",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(59980, 's^-1'), n=1.941, Ea=(8.652, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 20,
+    label = "W20 <=> W18",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.258e+10, 's^-1'), n=0.51, Ea=(12.883, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 21,
+    label = "W45 <=> W23",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.315e+10, 's^-1'), n=0.447, Ea=(22.628, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 22,
+    label = "W45 <=> W24",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(4.713e+10, 's^-1'), n=0.481, Ea=(30.309, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 23,
+    label = "phenyl + HCCCH3 <=> W1_2",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (2.075e+06, 'cm^3/(mol*s)'),
+        n = 2.038,
+        Ea = (3.037, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 24,
+    label = "phenyl + HCCCH3 <=> W3_4",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (630400, 'cm^3/(mol*s)'),
+        n = 2.103,
+        Ea = (6.093, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 25,
+    label = "phenyl + H2CCCH2 <=> W6",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (28890, 'cm^3/(mol*s)'),
+        n = 2.595,
+        Ea = (3.241, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 26,
+    label = "phenyl + H2CCCH2 <=> W11",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(4578, 'cm^3/(mol*s)'), n=2.53, Ea=(1.932, 'kcal/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 27,
+    label = "benzyl + C2H2 <=> W20",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (892300, 'cm^3/(mol*s)'),
+        n = 2.091,
+        Ea = (11.371, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 28,
+    label = "Indene + H <=> W15",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (9.954e+07, 'cm^3/(mol*s)'),
+        n = 1.548,
+        Ea = (4.985, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 29,
+    label = "Indene + H <=> W22",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (2.514e+08, 'cm^3/(mol*s)'),
+        n = 1.545,
+        Ea = (3.073, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 30,
+    label = "Indene + H <=> W23",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (3.739e+10, 'cm^3/(mol*s)'),
+        n = 0.881,
+        Ea = (-0.465, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 31,
+    label = "Indene + H <=> W18",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (7.379e+07, 'cm^3/(mol*s)'),
+        n = 1.723,
+        Ea = (7.429, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 32,
+    label = "P2 + H <=> W1_2",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (1.639e+10, 'cm^3/(mol*s)'),
+        n = 1.06,
+        Ea = (4.834, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 33,
+    label = "P2 + H <=> W5",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (3.492e+10, 'cm^3/(mol*s)'),
+        n = 1.051,
+        Ea = (3.163, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 34,
+    label = "phenyl-allene + H <=> W1_2",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (8.175e+08, 'cm^3/(mol*s)'),
+        n = 1.505,
+        Ea = (2.462, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 35,
+    label = "phenyl-allene + H <=> W8_9",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (3.339e+08, 'cm^3/(mol*s)'),
+        n = 1.587,
+        Ea = (2.425, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 36,
+    label = "phenyl-allene + H <=> W11",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (3.113e+08, 'cm^3/(mol*s)'),
+        n = 1.511,
+        Ea = (4.384, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 37,
+    label = "P4 + H <=> W11",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (1.255e+11, 'cm^3/(mol*s)'),
+        n = 1.005,
+        Ea = (3.143, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 38,
+    label = "P4 + H <=> W20",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (2.276e+10, 'cm^3/(mol*s)'),
+        n = 1.103,
+        Ea = (4.911, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 39,
+    label = "phenylacetylene + CH3 <=> W3_4",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (563200, 'cm^3/(mol*s)'),
+        n = 2.488,
+        Ea = (11.733, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 40,
+    label = "phenylacetylene + CH3 <=> W5",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (713400, 'cm^3/(mol*s)'),
+        n = 2.58,
+        Ea = (7.568, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+

From 10a57abbaf1a2acc327b565f1a2ffa1180b70e5b Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 16:31:05 -0500
Subject: [PATCH 19/38] Created kinetic library, 2016_Mebel_Indene_CH3_highP,
 for methylation of indene calculated using G3(MP2,CC)+TST.

---
 .../dictionary.txt                            | 144 ++++++++++++++++++
 .../2016_Mebel_Indene_CH3_highP/reactions.py  |  94 ++++++++++++
 2 files changed, 238 insertions(+)
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/dictionary.txt
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/reactions.py

diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/dictionary.txt
new file mode 100644
index 0000000000..fb161a64a8
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/dictionary.txt
@@ -0,0 +1,144 @@
+3_methylindene
+1  C u0 p0 c0 {3,S} {6,S} {11,S} {12,S}
+2  C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+3  C u0 p0 c0 {1,S} {5,B} {7,B}
+4  C u0 p0 c0 {2,S} {5,S} {6,D}
+5  C u0 p0 c0 {3,B} {4,S} {8,B}
+6  C u0 p0 c0 {1,S} {4,D} {16,S}
+7  C u0 p0 c0 {3,B} {9,B} {17,S}
+8  C u0 p0 c0 {5,B} {10,B} {18,S}
+9  C u0 p0 c0 {7,B} {10,B} {19,S}
+10 C u0 p0 c0 {8,B} {9,B} {20,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {10,S}
+
+1_methylindene
+1  C u0 p0 c0 {2,S} {3,S} {5,S} {11,S}
+2  C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
+3  C u0 p0 c0 {1,S} {4,B} {6,B}
+4  C u0 p0 c0 {3,B} {7,S} {8,B}
+5  C u0 p0 c0 {1,S} {7,D} {15,S}
+6  C u0 p0 c0 {3,B} {10,B} {17,S}
+7  C u0 p0 c0 {4,S} {5,D} {20,S}
+8  C u0 p0 c0 {4,B} {9,B} {16,S}
+9  C u0 p0 c0 {8,B} {10,B} {18,S}
+10 C u0 p0 c0 {6,B} {9,B} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {7,S}
+
+H
+multiplicity 2
+1 H u1 p0 c0
+
+2_methylindene
+1  C u0 p0 c0 {3,S} {4,S} {11,S} {12,S}
+2  C u0 p0 c0 {3,S} {13,S} {14,S} {15,S}
+3  C u0 p0 c0 {1,S} {2,S} {6,D}
+4  C u0 p0 c0 {1,S} {5,B} {7,B}
+5  C u0 p0 c0 {4,B} {6,S} {8,B}
+6  C u0 p0 c0 {3,D} {5,S} {20,S}
+7  C u0 p0 c0 {4,B} {9,B} {16,S}
+8  C u0 p0 c0 {5,B} {10,B} {17,S}
+9  C u0 p0 c0 {7,B} {10,B} {18,S}
+10 C u0 p0 c0 {8,B} {9,B} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {6,S}
+
+CH3
+multiplicity 2
+1 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}
+
+Indene
+1  C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+2  C u0 p0 c0 {1,S} {3,B} {6,B}
+3  C u0 p0 c0 {2,B} {5,S} {7,B}
+4  C u0 p0 c0 {1,S} {5,D} {12,S}
+5  C u0 p0 c0 {3,S} {4,D} {14,S}
+6  C u0 p0 c0 {2,B} {9,B} {17,S}
+7  C u0 p0 c0 {3,B} {8,B} {13,S}
+8  C u0 p0 c0 {7,B} {9,B} {15,S}
+9  C u0 p0 c0 {6,B} {8,B} {16,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {6,S}
+
+W1
+multiplicity 2
+1  C u0 p0 c0 {3,S} {4,S} {6,S} {11,S}
+2  C u0 p0 c0 {5,S} {6,S} {12,S} {13,S}
+3  C u0 p0 c0 {1,S} {14,S} {15,S} {16,S}
+4  C u0 p0 c0 {1,S} {5,B} {8,B}
+5  C u0 p0 c0 {2,S} {4,B} {7,B}
+6  C u1 p0 c0 {1,S} {2,S} {17,S}
+7  C u0 p0 c0 {5,B} {9,B} {18,S}
+8  C u0 p0 c0 {4,B} {10,B} {19,S}
+9  C u0 p0 c0 {7,B} {10,B} {20,S}
+10 C u0 p0 c0 {8,B} {9,B} {21,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {3,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {8,S}
+20 H u0 p0 c0 {9,S}
+21 H u0 p0 c0 {10,S}
+
+W2
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {6,S} {11,S}
+2  C u0 p0 c0 {1,S} {4,S} {12,S} {13,S}
+3  C u0 p0 c0 {1,S} {14,S} {15,S} {16,S}
+4  C u0 p0 c0 {2,S} {5,B} {7,B}
+5  C u0 p0 c0 {4,B} {6,S} {8,B}
+6  C u1 p0 c0 {1,S} {5,S} {17,S}
+7  C u0 p0 c0 {4,B} {9,B} {18,S}
+8  C u0 p0 c0 {5,B} {10,B} {19,S}
+9  C u0 p0 c0 {7,B} {10,B} {20,S}
+10 C u0 p0 c0 {8,B} {9,B} {21,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {3,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {8,S}
+20 H u0 p0 c0 {9,S}
+21 H u0 p0 c0 {10,S}
+
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/reactions.py
new file mode 100644
index 0000000000..ff3939f48a
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/reactions.py
@@ -0,0 +1,94 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "2016_Mebel_Indene_CH3_highP"
+shortDesc = u"G3(MP2,CC)//B3LYP"
+longDesc = u"""
+PES for methylation of indene, calculated using
+G3(MP2,CC)//B3LYP+TST. Taken from:
+
+Mebel, A. M.; Georgievskii, Y.; Jasper, A. W.; Klippenstein, S. J., 
+Pressure-dependent rate constants for PAH growth: 
+formation of indene and its conversion to naphthalene. 
+Faraday Discuss. 2016, 195, 637-670.
+"""
+entry(
+    index = 1,
+    label = "3_methylindene + H <=> W1",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (2.059e+08, 'cm^3/(mol*s)'),
+        n = 1.596,
+        Ea = (4.69, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 2,
+    label = "1_methylindene + H <=> W1",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (5.904e+08, 'cm^3/(mol*s)'),
+        n = 1.534,
+        Ea = (3.418, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 3,
+    label = "Indene + CH3 <=> W1",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (3206, 'cm^3/(mol*s)'),
+        n = 2.611,
+        Ea = (8.195, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 4,
+    label = "2_methylindene + H <=> W2",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (1.441e+08, 'cm^3/(mol*s)'),
+        n = 1.514,
+        Ea = (2.403, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 5,
+    label = "Indene + CH3 <=> W2",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (5064, 'cm^3/(mol*s)'),
+        n = 2.608,
+        Ea = (5.867, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+

From ba9c43fd57fbff33854c227c3b5c03d4fbfd54e2 Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 16:37:31 -0500
Subject: [PATCH 20/38] Created kinetic library, 2005_Ismail_C6H5_C4H6_highP,
 for phenyl radical + 1,3-butadiene PES calculated using B3LYP + TST.

---
 .../dictionary.txt                            | 184 ++++++++++++++++++
 .../2005_Ismail_C6H5_C4H6_highP/reactions.py  |  91 +++++++++
 2 files changed, 275 insertions(+)
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/dictionary.txt
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/reactions.py

diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/dictionary.txt
new file mode 100644
index 0000000000..9dabb2e18d
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/dictionary.txt
@@ -0,0 +1,184 @@
+benzene
+1  C u0 p0 c0 {2,B} {6,B} {7,S}
+2  C u0 p0 c0 {1,B} {3,B} {8,S}
+3  C u0 p0 c0 {2,B} {4,B} {9,S}
+4  C u0 p0 c0 {3,B} {5,B} {10,S}
+5  C u0 p0 c0 {4,B} {6,B} {12,S}
+6  C u0 p0 c0 {1,B} {5,B} {11,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {2,S}
+9  H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {5,S}
+
+trihydronaphthalene
+multiplicity 2
+1  C u0 p0 c0 {2,S} {4,S} {5,S} {11,S}
+2  C u0 p0 c0 {1,S} {6,S} {12,S} {13,S}
+3  C u0 p0 c0 {4,S} {7,S} {14,S} {15,S}
+4  C u0 p0 c0 {1,S} {3,S} {8,D}
+5  C u1 p0 c0 {1,S} {9,S} {18,S}
+6  C u0 p0 c0 {2,S} {7,D} {17,S}
+7  C u0 p0 c0 {3,S} {6,D} {16,S}
+8  C u0 p0 c0 {4,D} {10,S} {19,S}
+9  C u0 p0 c0 {5,S} {10,D} {21,S}
+10 C u0 p0 c0 {8,S} {9,D} {20,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {5,S}
+19 H u0 p0 c0 {8,S}
+20 H u0 p0 c0 {10,S}
+21 H u0 p0 c0 {9,S}
+
+H
+multiplicity 2
+1 H u1 p0 c0
+
+phenyl
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {8,S}
+2  C u0 p0 c0 {1,B} {5,B} {7,S}
+3  C u0 p0 c0 {1,B} {4,B} {9,S}
+4  C u0 p0 c0 {3,B} {6,B} {10,S}
+5  C u0 p0 c0 {2,B} {6,B} {11,S}
+6  C u1 p0 c0 {4,B} {5,B}
+7  H u0 p0 c0 {2,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+
+1_4_dihydro_naphthalene
+1  C u0 p0 c0 {4,S} {5,S} {11,S} {12,S}
+2  C u0 p0 c0 {3,S} {6,S} {13,S} {14,S}
+3  C u0 p0 c0 {2,S} {4,B} {7,B}
+4  C u0 p0 c0 {1,S} {3,B} {8,B}
+5  C u0 p0 c0 {1,S} {6,D} {15,S}
+6  C u0 p0 c0 {2,S} {5,D} {16,S}
+7  C u0 p0 c0 {3,B} {9,B} {17,S}
+8  C u0 p0 c0 {4,B} {10,B} {20,S}
+9  C u0 p0 c0 {7,B} {10,B} {18,S}
+10 C u0 p0 c0 {8,B} {9,B} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {8,S}
+
+1_3_butadiene
+1  C u0 p0 c0 {2,S} {3,D} {5,S}
+2  C u0 p0 c0 {1,S} {4,D} {6,S}
+3  C u0 p0 c0 {1,D} {7,S} {8,S}
+4  C u0 p0 c0 {2,D} {9,S} {10,S}
+5  H u0 p0 c0 {1,S}
+6  H u0 p0 c0 {2,S}
+7  H u0 p0 c0 {3,S}
+8  H u0 p0 c0 {3,S}
+9  H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+
+3_phenyl_buten_4_yl
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {9,S} {11,S}
+2  C u0 p0 c0 {1,S} {4,B} {5,B}
+3  C u0 p0 c0 {1,S} {10,D} {12,S}
+4  C u0 p0 c0 {2,B} {6,B} {13,S}
+5  C u0 p0 c0 {2,B} {8,B} {17,S}
+6  C u0 p0 c0 {4,B} {7,B} {14,S}
+7  C u0 p0 c0 {6,B} {8,B} {15,S}
+8  C u0 p0 c0 {5,B} {7,B} {16,S}
+9  C u1 p0 c0 {1,S} {18,S} {19,S}
+10 C u0 p0 c0 {3,D} {20,S} {21,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {5,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {10,S}
+21 H u0 p0 c0 {10,S}
+
+1_phenyl_1_3_butadiene
+1  C u0 p0 c0 {2,S} {3,B} {4,B}
+2  C u0 p0 c0 {1,S} {5,D} {13,S}
+3  C u0 p0 c0 {1,B} {6,B} {14,S}
+4  C u0 p0 c0 {1,B} {8,B} {18,S}
+5  C u0 p0 c0 {2,D} {9,S} {11,S}
+6  C u0 p0 c0 {3,B} {7,B} {15,S}
+7  C u0 p0 c0 {6,B} {8,B} {16,S}
+8  C u0 p0 c0 {4,B} {7,B} {17,S}
+9  C u0 p0 c0 {5,S} {10,D} {12,S}
+10 C u0 p0 c0 {9,D} {19,S} {20,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {9,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {4,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {10,S}
+
+4_phenyl_buten_3_yl
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {4,B} {5,B}
+3  C u1 p0 c0 {1,S} {9,S} {13,S}
+4  C u0 p0 c0 {2,B} {6,B} {15,S}
+5  C u0 p0 c0 {2,B} {8,B} {19,S}
+6  C u0 p0 c0 {4,B} {7,B} {16,S}
+7  C u0 p0 c0 {6,B} {8,B} {17,S}
+8  C u0 p0 c0 {5,B} {7,B} {18,S}
+9  C u0 p0 c0 {3,S} {10,D} {14,S}
+10 C u0 p0 c0 {9,D} {20,S} {21,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {9,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {5,S}
+20 H u0 p0 c0 {10,S}
+21 H u0 p0 c0 {10,S}
+
+1_3_butadien_1_yl
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,D} {5,S}
+2 C u0 p0 c0 {1,S} {4,D} {6,S}
+3 C u0 p0 c0 {1,D} {7,S} {8,S}
+4 C u1 p0 c0 {2,D} {9,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+
+1_3_butadien_2_yl
+multiplicity 2
+1 C u0 p0 c0 {2,D} {4,S} {5,S}
+2 C u0 p0 c0 {1,D} {6,S} {7,S}
+3 C u0 p0 c0 {4,D} {8,S} {9,S}
+4 C u1 p0 c0 {1,S} {3,D}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/reactions.py
new file mode 100644
index 0000000000..2ada0cf246
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/reactions.py
@@ -0,0 +1,91 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "2005_Ismail_C6H5_C4H6_highP"
+shortDesc = u"B3LYP"
+longDesc = u"""
+Phenyl radical + 1,3-butadiene PES calculated using B3LYP + TST.
+
+Taken from:
+
+Ismail, H.; Park, J.; Wong, B. M.; Green Jr, W. H.; Lin, M. C., 
+A theoretical and experimental kinetic study of phenyl radical addition to butadiene. 
+Proc. Combust. Inst. 2005, 30, 1049-1056. 
+"""
+entry(
+    index = 1,
+    label = "phenyl + 1_3_butadiene <=> 4_phenyl_buten_3_yl",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(813000, 'cm^3/(mol*s)'), n=2.56, Ea=(0, 'kJ/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 2,
+    label = "phenyl + 1_3_butadiene <=> 3_phenyl_buten_4_yl",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(47900, 'cm^3/(mol*s)'), n=2.65, Ea=(16.7, 'kJ/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 3,
+    label = "phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_2_yl",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(8710, 'cm^3/(mol*s)'), n=3.12, Ea=(8.1, 'kJ/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 4,
+    label = "phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_1_yl",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(31600, 'cm^3/(mol*s)'), n=3.11, Ea=(16.7, 'kJ/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 5,
+    label = "4_phenyl_buten_3_yl <=> trihydronaphthalene",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(324000, 's^-1'), n=1.64, Ea=(110.61, 'kJ/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 6,
+    label = "4_phenyl_buten_3_yl <=> 1_phenyl_1_3_butadiene + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(6.61e+07, 's^-1'), n=2.11, Ea=(161.62, 'kJ/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 7,
+    label = "trihydronaphthalene <=> 1_4_dihydro_naphthalene + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.38e+10, 's^-1'), n=1.25, Ea=(92.6, 'kJ/mol'), T0=(1, 'K')),
+    longDesc =
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+

From f5b287c9c671d347ecf9c2fe706f16a3fa649078 Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 16:48:39 -0500
Subject: [PATCH 21/38] Created kinetic library, 2016_Mebel_C10H9_highP, for
 C10H9 PES calculated using G3(MP2,CC)+TST.

PES includes formation of naphthalene+H through:
1. H-assisted benzofulvene isomerization
2. Isomerization of Benzyl + Propargyl Radical Recombination products
3. Methylene walk
---
 .../2016_Mebel_C10H9_highP/dictionary.txt     | 523 ++++++++++++++++++
 .../2016_Mebel_C10H9_highP/reactions.py       | 267 +++++++++
 2 files changed, 790 insertions(+)
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP/dictionary.txt
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP/reactions.py

diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP/dictionary.txt
new file mode 100644
index 0000000000..2619aa46f3
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP/dictionary.txt
@@ -0,0 +1,523 @@
+C6H4C2H3
+multiplicity 2
+1  C u0 p0 c0 {2,B} {5,S} {8,B}
+2  C u0 p0 c0 {1,B} {3,B} {10,S}
+3  C u0 p0 c0 {2,B} {4,B} {11,S}
+4  C u0 p0 c0 {3,B} {6,B} {9,S}
+5  C u0 p0 c0 {1,S} {7,D} {12,S}
+6  C u0 p0 c0 {4,B} {8,B} {13,S}
+7  C u0 p0 c0 {5,D} {14,S} {15,S}
+8  C u1 p0 c0 {1,B} {6,B}
+9  H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+
+P114
+multiplicity 3
+1  C u0 p0 c0 {2,S} {3,D} {7,S}
+2  C u0 p0 c0 {1,S} {4,D} {9,S}
+3  C u0 p0 c0 {1,D} {5,S} {11,S}
+4  C u0 p0 c0 {2,D} {6,S} {14,S}
+5  C u0 p0 c0 {3,S} {6,D} {12,S}
+6  C u0 p0 c0 {4,S} {5,D} {13,S}
+7  C u1 p0 c0 {1,S} {15,S} {16,S}
+8  C u1 p0 c0 {10,S} {17,S} {18,S}
+9  C u0 p0 c0 {2,S} {10,T}
+10 C u0 p0 c0 {8,S} {9,T}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {8,S}
+
+W101
+multiplicity 2
+1  C u0 p0 c0 {2,S} {11,S} {12,S} {13,S}
+2  C u1 p0 c0 {1,S} {3,S} {5,S}
+3  C u0 p0 c0 {2,S} {4,B} {7,B}
+4  C u0 p0 c0 {3,B} {6,S} {8,B}
+5  C u0 p0 c0 {2,S} {6,D} {14,S}
+6  C u0 p0 c0 {4,S} {5,D} {15,S}
+7  C u0 p0 c0 {3,B} {9,B} {16,S}
+8  C u0 p0 c0 {4,B} {10,B} {19,S}
+9  C u0 p0 c0 {7,B} {10,B} {17,S}
+10 C u0 p0 c0 {8,B} {9,B} {18,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {1,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {10,S}
+19 H u0 p0 c0 {8,S}
+
+W5
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {7,S}
+2  C u0 p0 c0 {1,B} {4,B} {8,S}
+3  C u0 p0 c0 {1,B} {5,B} {13,S}
+4  C u0 p0 c0 {2,B} {6,B} {11,S}
+5  C u0 p0 c0 {3,B} {6,B} {14,S}
+6  C u0 p0 c0 {4,B} {5,B} {12,S}
+7  C u0 p0 c0 {1,S} {9,D} {15,S}
+8  C u0 p0 c0 {2,S} {10,D} {16,S}
+9  C u0 p0 c0 {7,D} {17,S} {18,S}
+10 C u1 p0 c0 {8,D} {19,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {10,S}
+
+W112
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {10,S} {13,S} {14,S}
+3  C u0 p0 c0 {1,S} {4,B} {5,B}
+4  C u0 p0 c0 {3,B} {6,B} {9,S}
+5  C u0 p0 c0 {3,B} {7,B} {16,S}
+6  C u0 p0 c0 {4,B} {8,B} {15,S}
+7  C u0 p0 c0 {5,B} {8,B} {17,S}
+8  C u0 p0 c0 {6,B} {7,B} {18,S}
+9  C u0 p0 c0 {4,S} {10,D} {19,S}
+10 C u1 p0 c0 {2,S} {9,D}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {9,S}
+
+W111
+multiplicity 2
+1  C u0 p0 c0 {2,B} {4,B} {7,S}
+2  C u0 p0 c0 {1,B} {3,B} {8,S}
+3  C u0 p0 c0 {2,B} {5,B} {11,S}
+4  C u0 p0 c0 {1,B} {6,B} {13,S}
+5  C u0 p0 c0 {3,B} {6,B} {14,S}
+6  C u0 p0 c0 {4,B} {5,B} {12,S}
+7  C u0 p0 c0 {1,S} {10,D} {15,S}
+8  C u1 p0 c0 {2,S} {16,S} {17,S}
+9  C u0 p0 c0 {10,D} {18,S} {19,S}
+10 C u0 p0 c0 {7,D} {9,D}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {9,S}
+
+W117
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {6,S} {11,S}
+2  C u0 p0 c0 {1,S} {4,S} {6,S} {12,S}
+3  C u0 p0 c0 {1,S} {5,S} {13,S} {14,S}
+4  C u0 p0 c0 {2,S} {5,B} {8,B}
+5  C u0 p0 c0 {3,S} {4,B} {7,B}
+6  C u1 p0 c0 {1,S} {2,S} {15,S}
+7  C u0 p0 c0 {5,B} {9,B} {16,S}
+8  C u0 p0 c0 {4,B} {10,B} {18,S}
+9  C u0 p0 c0 {7,B} {10,B} {19,S}
+10 C u0 p0 c0 {8,B} {9,B} {17,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {10,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {9,S}
+
+W115
+multiplicity 2
+1  C u0 p0 c0 {2,S} {4,S} {5,S} {11,S}
+2  C u0 p0 c0 {1,S} {4,S} {12,S} {13,S}
+3  C u0 p0 c0 {4,S} {6,S} {14,S} {15,S}
+4  C u1 p0 c0 {1,S} {2,S} {3,S}
+5  C u0 p0 c0 {1,S} {6,B} {8,B}
+6  C u0 p0 c0 {3,S} {5,B} {7,B}
+7  C u0 p0 c0 {6,B} {9,B} {16,S}
+8  C u0 p0 c0 {5,B} {10,B} {18,S}
+9  C u0 p0 c0 {7,B} {10,B} {19,S}
+10 C u0 p0 c0 {8,B} {9,B} {17,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {10,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {9,S}
+
+W119
+multiplicity 2
+1  C u0 p0 c0 {2,S} {5,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {3,B} {6,B}
+3  C u0 p0 c0 {2,B} {4,S} {7,B}
+4  C u0 p0 c0 {3,S} {5,S} {10,D}
+5  C u1 p0 c0 {1,S} {4,S} {13,S}
+6  C u0 p0 c0 {2,B} {9,B} {17,S}
+7  C u0 p0 c0 {3,B} {8,B} {16,S}
+8  C u0 p0 c0 {7,B} {9,B} {14,S}
+9  C u0 p0 c0 {6,B} {8,B} {15,S}
+10 C u0 p0 c0 {4,D} {18,S} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {8,S}
+15 H u0 p0 c0 {9,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {10,S}
+19 H u0 p0 c0 {10,S}
+
+W118
+multiplicity 2
+1  C u0 p0 c0 {2,S} {4,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {3,B} {5,B}
+3  C u0 p0 c0 {2,B} {6,S} {7,B}
+4  C u0 p0 c0 {1,S} {8,D} {13,S}
+5  C u0 p0 c0 {2,B} {9,B} {15,S}
+6  C u1 p0 c0 {3,S} {8,S} {19,S}
+7  C u0 p0 c0 {3,B} {10,B} {18,S}
+8  C u0 p0 c0 {4,D} {6,S} {14,S}
+9  C u0 p0 c0 {5,B} {10,B} {16,S}
+10 C u0 p0 c0 {7,B} {9,B} {17,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {8,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {10,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {6,S}
+
+P2
+1  C u0 p0 c0 {2,B} {3,S} {4,B}
+2  C u0 p0 c0 {1,B} {5,B} {6,S}
+3  C u0 p0 c0 {1,S} {7,S} {10,D}
+4  C u0 p0 c0 {1,B} {8,B} {11,S}
+5  C u0 p0 c0 {2,B} {9,B} {16,S}
+6  C u0 p0 c0 {2,S} {7,D} {14,S}
+7  C u0 p0 c0 {3,S} {6,D} {15,S}
+8  C u0 p0 c0 {4,B} {9,B} {12,S}
+9  C u0 p0 c0 {5,B} {8,B} {13,S}
+10 C u0 p0 c0 {3,D} {17,S} {18,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {8,S}
+13 H u0 p0 c0 {9,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {10,S}
+18 H u0 p0 c0 {10,S}
+
+P1
+1  C u0 p0 c0 {2,B} {3,B} {4,B}
+2  C u0 p0 c0 {1,B} {5,B} {6,B}
+3  C u0 p0 c0 {1,B} {7,B} {11,S}
+4  C u0 p0 c0 {1,B} {8,B} {12,S}
+5  C u0 p0 c0 {2,B} {9,B} {13,S}
+6  C u0 p0 c0 {2,B} {10,B} {14,S}
+7  C u0 p0 c0 {3,B} {9,B} {15,S}
+8  C u0 p0 c0 {4,B} {10,B} {16,S}
+9  C u0 p0 c0 {5,B} {7,B} {17,S}
+10 C u0 p0 c0 {6,B} {8,B} {18,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {10,S}
+
+P5
+1  C u0 p0 c0 {2,B} {3,B} {7,S}
+2  C u0 p0 c0 {1,B} {4,B} {9,S}
+3  C u0 p0 c0 {1,B} {5,B} {13,S}
+4  C u0 p0 c0 {2,B} {6,B} {11,S}
+5  C u0 p0 c0 {3,B} {6,B} {14,S}
+6  C u0 p0 c0 {4,B} {5,B} {12,S}
+7  C u0 p0 c0 {1,S} {8,D} {15,S}
+8  C u0 p0 c0 {7,D} {16,S} {17,S}
+9  C u0 p0 c0 {2,S} {10,T}
+10 C u0 p0 c0 {9,T} {18,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {10,S}
+
+H
+multiplicity 2
+1 H u1 p0 c0
+
+C2H2
+1 H u0 p0 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,T}
+3 C u0 p0 c0 {2,T} {4,S}
+4 H u0 p0 c0 {3,S}
+
+P109
+1  C u0 p0 c0 {2,S} {4,D} {7,S}
+2  C u0 p0 c0 {1,S} {5,D} {6,S}
+3  C u0 p0 c0 {4,S} {5,S} {10,D}
+4  C u0 p0 c0 {1,D} {3,S} {15,S}
+5  C u0 p0 c0 {2,D} {3,S} {16,S}
+6  C u0 p0 c0 {2,S} {8,D} {11,S}
+7  C u0 p0 c0 {1,S} {9,D} {12,S}
+8  C u0 p0 c0 {6,D} {9,S} {14,S}
+9  C u0 p0 c0 {7,D} {8,S} {13,S}
+10 C u0 p0 c0 {3,D} {17,S} {18,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {7,S}
+13 H u0 p0 c0 {9,S}
+14 H u0 p0 c0 {8,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {10,S}
+18 H u0 p0 c0 {10,S}
+
+P105
+1  C u0 p0 c0 {2,S} {4,S} {9,D}
+2  C u0 p0 c0 {1,S} {3,S} {10,D}
+3  C u0 p0 c0 {2,S} {5,D} {12,S}
+4  C u0 p0 c0 {1,S} {6,D} {11,S}
+5  C u0 p0 c0 {3,D} {6,S} {14,S}
+6  C u0 p0 c0 {4,D} {5,S} {13,S}
+7  C u0 p0 c0 {10,D} {15,S} {18,S}
+8  C u0 p0 c0 {9,D} {16,S} {17,S}
+9  C u0 p0 c0 {1,D} {8,D}
+10 C u0 p0 c0 {2,D} {7,D}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {7,S}
+
+W13
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {4,S} {11,S}
+2  C u0 p0 c0 {1,S} {3,S} {6,S} {12,S}
+3  C u0 p0 c0 {1,S} {2,S} {13,S} {14,S}
+4  C u0 p0 c0 {1,S} {5,B} {7,B}
+5  C u0 p0 c0 {4,B} {6,S} {8,B}
+6  C u1 p0 c0 {2,S} {5,S} {15,S}
+7  C u0 p0 c0 {4,B} {9,B} {16,S}
+8  C u0 p0 c0 {5,B} {10,B} {18,S}
+9  C u0 p0 c0 {7,B} {10,B} {19,S}
+10 C u0 p0 c0 {8,B} {9,B} {17,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {10,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {9,S}
+
+W6
+multiplicity 2
+1  C u0 p0 c0 {4,S} {5,S} {11,S} {12,S}
+2  C u0 p0 c0 {3,B} {4,S} {8,B}
+3  C u0 p0 c0 {2,B} {6,S} {7,B}
+4  C u1 p0 c0 {1,S} {2,S} {14,S}
+5  C u0 p0 c0 {1,S} {6,D} {13,S}
+6  C u0 p0 c0 {3,S} {5,D} {19,S}
+7  C u0 p0 c0 {3,B} {9,B} {15,S}
+8  C u0 p0 c0 {2,B} {10,B} {18,S}
+9  C u0 p0 c0 {7,B} {10,B} {16,S}
+10 C u0 p0 c0 {8,B} {9,B} {17,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {10,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {6,S}
+
+W102
+multiplicity 2
+1  C u0 p0 c0 {2,S} {5,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {3,S} {10,D}
+3  C u0 p0 c0 {2,S} {4,B} {6,B}
+4  C u0 p0 c0 {3,B} {5,S} {7,B}
+5  C u1 p0 c0 {1,S} {4,S} {13,S}
+6  C u0 p0 c0 {3,B} {8,B} {14,S}
+7  C u0 p0 c0 {4,B} {9,B} {16,S}
+8  C u0 p0 c0 {6,B} {9,B} {17,S}
+9  C u0 p0 c0 {7,B} {8,B} {15,S}
+10 C u0 p0 c0 {2,D} {18,S} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {9,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {10,S}
+19 H u0 p0 c0 {10,S}
+
+W103
+multiplicity 2
+1  C u0 p0 c0 {2,D} {11,S} {12,S}
+2  C u0 p0 c0 {1,D} {3,S} {13,S}
+3  C u0 p0 c0 {2,S} {4,B} {8,B}
+4  C u0 p0 c0 {3,B} {5,B} {14,S}
+5  C u0 p0 c0 {4,B} {6,B} {15,S}
+6  C u0 p0 c0 {5,B} {7,B} {16,S}
+7  C u0 p0 c0 {6,B} {8,B} {17,S}
+8  C u0 p0 c0 {3,B} {7,B} {9,S}
+9  C u1 p0 c0 {8,S} {10,D}
+10 C u0 p0 c0 {9,D} {18,S} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {10,S}
+19 H u0 p0 c0 {10,S}
+
+W104
+multiplicity 2
+1  C u0 p0 c0 {2,S} {5,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {10,S} {13,S} {14,S}
+3  C u0 p0 c0 {4,S} {5,D} {6,S}
+4  C u0 p0 c0 {3,S} {7,S} {10,D}
+5  C u0 p0 c0 {1,S} {3,D} {15,S}
+6  C u0 p0 c0 {3,S} {9,D} {19,S}
+7  C u0 p0 c0 {4,S} {8,D} {16,S}
+8  C u0 p0 c0 {7,D} {9,S} {17,S}
+9  C u0 p0 c0 {6,D} {8,S} {18,S}
+10 C u1 p0 c0 {2,S} {4,D}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {6,S}
+
+W106
+multiplicity 2
+1  C u0 p0 c0 {2,S} {11,S} {12,S} {13,S}
+2  C u0 p0 c0 {1,S} {5,S} {6,D}
+3  C u0 p0 c0 {4,B} {6,S} {8,B}
+4  C u0 p0 c0 {3,B} {5,S} {7,B}
+5  C u1 p0 c0 {2,S} {4,S} {19,S}
+6  C u0 p0 c0 {2,D} {3,S} {14,S}
+7  C u0 p0 c0 {4,B} {9,B} {15,S}
+8  C u0 p0 c0 {3,B} {10,B} {18,S}
+9  C u0 p0 c0 {7,B} {10,B} {16,S}
+10 C u0 p0 c0 {8,B} {9,B} {17,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {1,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {10,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {5,S}
+
+W107
+multiplicity 2
+1  C u0 p0 c0 {4,S} {5,S} {10,S} {11,S}
+2  C u0 p0 c0 {3,S} {4,D} {7,S}
+3  C u0 p0 c0 {2,S} {5,D} {6,S}
+4  C u0 p0 c0 {1,S} {2,D} {12,S}
+5  C u0 p0 c0 {1,S} {3,D} {13,S}
+6  C u0 p0 c0 {3,S} {8,D} {14,S}
+7  C u0 p0 c0 {2,S} {9,D} {17,S}
+8  C u0 p0 c0 {6,D} {9,S} {15,S}
+9  C u0 p0 c0 {7,D} {8,S} {16,S}
+10 C u1 p0 c0 {1,S} {18,S} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {10,S}
+19 H u0 p0 c0 {10,S}
+
+W108
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {4,B} {6,B}
+3  C u0 p0 c0 {1,S} {5,S} {10,D}
+4  C u0 p0 c0 {2,B} {5,S} {7,B}
+5  C u1 p0 c0 {3,S} {4,S} {16,S}
+6  C u0 p0 c0 {2,B} {8,B} {13,S}
+7  C u0 p0 c0 {4,B} {9,B} {15,S}
+8  C u0 p0 c0 {6,B} {9,B} {17,S}
+9  C u0 p0 c0 {7,B} {8,B} {14,S}
+10 C u0 p0 c0 {3,D} {18,S} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {9,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {10,S}
+19 H u0 p0 c0 {10,S}
+
+W8
+multiplicity 2
+1  C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+2  C u0 p0 c0 {1,S} {3,B} {5,B}
+3  C u0 p0 c0 {2,B} {6,S} {7,B}
+4  C u0 p0 c0 {1,S} {6,D} {12,S}
+5  C u0 p0 c0 {2,B} {8,B} {13,S}
+6  C u0 p0 c0 {3,S} {4,D} {16,S}
+7  C u0 p0 c0 {3,B} {9,B} {15,S}
+8  C u0 p0 c0 {5,B} {9,B} {17,S}
+9  C u0 p0 c0 {7,B} {8,B} {14,S}
+10 C u1 p0 c0 {1,S} {18,S} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {9,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {10,S}
+19 H u0 p0 c0 {10,S}
+
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP/reactions.py
new file mode 100644
index 0000000000..183011d603
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP/reactions.py
@@ -0,0 +1,267 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "2016_Mebel_C10H9_highP"
+shortDesc = u"G3(MP2,CC)//B3LYP"
+longDesc = u"""
+C10H9 PES that includes naphthalene + H formation through:
+
+1. H-assisted benzofulvene isomerization
+2. Isomerization of Benzyl + Propargl Radical Recombination Products
+3. Methylene-walk
+
+Taken from:
+
+Mebel, A. M.; Georgievskii, Y.; Jasper, A. W.; Klippenstein, S. J., Pressure-dependent rate constants for PAH growth: 
+ormation of indene and its conversion to naphthalene. Faraday Discuss. 2016, 195, 637-670. 
+"""
+entry(
+    index = 1,
+    label = "W5 <=> W6",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(4.57e+10, 's^-1'), n=0.43, Ea=(1.924, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 2,
+    label = "W5 <=> W8",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(6.311e+09, 's^-1'), n=0.537, Ea=(2.307, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 3,
+    label = "W8 <=> W13",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.588e+10, 's^-1'), n=0.535, Ea=(9.58, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 4,
+    label = "W6 <=> W13",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(4.53e+12, 's^-1'), n=0.189, Ea=(29.234, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 5,
+    label = "W101 <=> W8",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(8.964e+07, 's^-1'), n=1.633, Ea=(47.984, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 6,
+    label = "W8 <=> W102",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.429e+08, 's^-1'), n=1.267, Ea=(24.384, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 7,
+    label = "W5 <=> W103",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.193e+07, 's^-1'), n=1.425, Ea=(7.283, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 8,
+    label = "W104 <=> W6",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.09e+11, 's^-1'), n=0.703, Ea=(23.53, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 9,
+    label = "W102 <=> W103",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.017e+13, 's^-1'), n=0.272, Ea=(49.677, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 10,
+    label = "W103 <=> W104",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.69e+10, 's^-1'), n=0.239, Ea=(33.778, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 11,
+    label = "W106 <=> W107",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(7.423e+08, 's^-1'), n=1.522, Ea=(63.602, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 12,
+    label = "W106 <=> W108",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(68.8, 's^-1'), n=3.351, Ea=(60.931, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 13,
+    label = "W107 <=> W108",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.548e+09, 's^-1'), n=0.934, Ea=(9.114, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 14,
+    label = "W108 <=> W111",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.279e+13, 's^-1'), n=0.395, Ea=(53.699, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 15,
+    label = "W112 <=> W118",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(9.753e+08, 's^-1'), n=1.291, Ea=(40.177, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 16,
+    label = "W6 <=> W118",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.93e+07, 's^-1'), n=1.684, Ea=(33.806, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 17,
+    label = "W13 <=> W107",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(9.161e+12, 's^-1'), n=0.277, Ea=(28.025, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 18,
+    label = "W108 <=> W115",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.473e+12, 's^-1'), n=0.247, Ea=(55.262, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 19,
+    label = "W111 <=> W112",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(6.748e+10, 's^-1'), n=0.262, Ea=(19.926, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 20,
+    label = "W115 <=> W117",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.401e+08, 's^-1'), n=1.453, Ea=(42.614, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 21,
+    label = "W117 <=> W118",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.998e+12, 's^-1'), n=0.237, Ea=(16.277, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 22,
+    label = "W102 <=> W119",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.181e+10, 's^-1'), n=0.964, Ea=(32.063, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 23,
+    label = "C6H4C2H3 + C2H2 <=> W5",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (7.12e+07, 'cm^3/(mol*s)'),
+        n = 1.489,
+        Ea = (4.331, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 24,
+    label = "W6 <=> P1 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.567e+11, 's^-1'), n=0.787, Ea=(28.205, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 25,
+    label = "W8 <=> P2 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.191e+09, 's^-1'), n=1.264, Ea=(30.816, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 26,
+    label = "W5 <=> P5 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.304e+10, 's^-1'), n=1.16, Ea=(37.552, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 27,
+    label = "W101 <=> P2 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.05e+10, 's^-1'), n=1.329, Ea=(52.477, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 28,
+    label = "W102 <=> P2 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(7.923e+11, 's^-1'), n=0.777, Ea=(40.274, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 29,
+    label = "W103 <=> P105 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(4.568e+11, 's^-1'), n=0.972, Ea=(78.037, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 30,
+    label = "W107 <=> P109 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(8.249e+08, 's^-1'), n=1.2, Ea=(27.426, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 31,
+    label = "W118 <=> P1 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.956e+11, 's^-1'), n=0.789, Ea=(32.262, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 32,
+    label = "W106 <=> P109 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.427e+09, 's^-1'), n=1.431, Ea=(66.532, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 33,
+    label = "W108 <=> P109 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.893e+15, 's^-1'), n=-0.16, Ea=(65.494, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 34,
+    label = "W111 <=> P114 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.89e+16, 's^-1'), n=-0.28, Ea=(68.378, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 35,
+    label = "W119 <=> P2 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.234e+12, 's^-1'), n=0.766, Ea=(43.611, 'kcal/mol'), T0=(1, 'K')),
+)
+

From c7fefc109089941cc16a7fde2c6f146cd7e82cf0 Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 16:54:49 -0500
Subject: [PATCH 22/38] Created kinetic library, 2012_Matsugi_C3H3_C7H7_highP,
 for benzyl + propargyl radical recombination and isomerization, calculated
 using CASPT2/cc-pVTZ//B3LYP.

---
 .../dictionary.txt                            | 274 ++++++++++++++++++
 .../2012_Matsugi_C3H3_C7H7_highP/reactions.py | 125 ++++++++
 2 files changed, 399 insertions(+)
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP/dictionary.txt
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP/reactions.py

diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP/dictionary.txt
new file mode 100644
index 0000000000..930aef0d16
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP/dictionary.txt
@@ -0,0 +1,274 @@
+P9
+multiplicity 2
+1  C u0 p0 c0 {2,S} {5,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {3,B} {6,B}
+3  C u0 p0 c0 {2,B} {4,S} {7,B}
+4  C u0 p0 c0 {3,S} {5,S} {10,D}
+5  C u1 p0 c0 {1,S} {4,S} {13,S}
+6  C u0 p0 c0 {2,B} {9,B} {17,S}
+7  C u0 p0 c0 {3,B} {8,B} {14,S}
+8  C u0 p0 c0 {7,B} {9,B} {15,S}
+9  C u0 p0 c0 {6,B} {8,B} {16,S}
+10 C u0 p0 c0 {4,D} {18,S} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {10,S}
+19 H u0 p0 c0 {10,S}
+
+C3H3
+multiplicity 2
+1 C u1 p0 c0 {2,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {3,T}
+3 C u0 p0 c0 {2,T} {6,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {3,S}
+
+P5
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {4,B} {6,B}
+3  C u0 p0 c0 {1,S} {5,S} {10,D}
+4  C u0 p0 c0 {2,B} {5,S} {7,B}
+5  C u1 p0 c0 {3,S} {4,S} {13,S}
+6  C u0 p0 c0 {2,B} {9,B} {17,S}
+7  C u0 p0 c0 {4,B} {8,B} {14,S}
+8  C u0 p0 c0 {7,B} {9,B} {15,S}
+9  C u0 p0 c0 {6,B} {8,B} {16,S}
+10 C u0 p0 c0 {3,D} {18,S} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {10,S}
+19 H u0 p0 c0 {10,S}
+
+W17
+1  C u0 p0 c0 {2,S} {4,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {3,S} {13,S} {14,S}
+3  C u0 p0 c0 {2,S} {5,B} {6,B}
+4  C u0 p0 c0 {1,S} {5,S} {10,D}
+5  C u0 p0 c0 {3,B} {4,S} {7,B}
+6  C u0 p0 c0 {3,B} {9,B} {18,S}
+7  C u0 p0 c0 {5,B} {8,B} {15,S}
+8  C u0 p0 c0 {7,B} {9,B} {16,S}
+9  C u0 p0 c0 {6,B} {8,B} {17,S}
+10 C u0 p0 c0 {4,D} {19,S} {20,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {10,S}
+
+H
+multiplicity 2
+1 H u1 p0 c0
+
+W14
+multiplicity 3
+1  C u0 p0 c0 {3,S} {4,S} {6,S} {11,S}
+2  C u0 p0 c0 {3,S} {5,S} {12,S} {13,S}
+3  C u1 p0 c0 {1,S} {2,S} {7,S}
+4  C u0 p0 c0 {1,S} {5,S} {10,D}
+5  C u1 p0 c0 {2,S} {4,S} {14,S}
+6  C u0 p0 c0 {1,S} {8,D} {15,S}
+7  C u0 p0 c0 {3,S} {9,D} {16,S}
+8  C u0 p0 c0 {6,D} {9,S} {18,S}
+9  C u0 p0 c0 {7,D} {8,S} {17,S}
+10 C u0 p0 c0 {4,D} {19,S} {20,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {10,S}
+
+W10
+1  C u0 p0 c0 {3,S} {5,S} {11,S} {12,S}
+2  C u0 p0 c0 {3,S} {4,S} {13,S} {14,S}
+3  C u0 p0 c0 {1,S} {2,S} {10,D}
+4  C u0 p0 c0 {2,S} {5,B} {7,B}
+5  C u0 p0 c0 {1,S} {4,B} {6,B}
+6  C u0 p0 c0 {5,B} {8,B} {15,S}
+7  C u0 p0 c0 {4,B} {9,B} {18,S}
+8  C u0 p0 c0 {6,B} {9,B} {16,S}
+9  C u0 p0 c0 {7,B} {8,B} {17,S}
+10 C u0 p0 c0 {3,D} {19,S} {20,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {10,S}
+
+P10
+multiplicity 2
+1  C u0 p0 c0 {2,S} {5,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {3,S} {10,D}
+3  C u0 p0 c0 {2,S} {4,B} {7,B}
+4  C u0 p0 c0 {3,B} {5,S} {6,B}
+5  C u1 p0 c0 {1,S} {4,S} {13,S}
+6  C u0 p0 c0 {4,B} {8,B} {14,S}
+7  C u0 p0 c0 {3,B} {9,B} {17,S}
+8  C u0 p0 c0 {6,B} {9,B} {15,S}
+9  C u0 p0 c0 {7,B} {8,B} {16,S}
+10 C u0 p0 c0 {2,D} {18,S} {19,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {10,S}
+19 H u0 p0 c0 {10,S}
+
+W4
+1  C u0 p0 c0 {2,S} {3,S} {5,S} {11,S}
+2  C u0 p0 c0 {1,S} {4,S} {8,D}
+3  C u0 p0 c0 {1,S} {6,D} {12,S}
+4  C u0 p0 c0 {2,S} {7,D} {13,S}
+5  C u0 p0 c0 {1,S} {10,D} {16,S}
+6  C u0 p0 c0 {3,D} {7,S} {15,S}
+7  C u0 p0 c0 {4,D} {6,S} {14,S}
+8  C u0 p0 c0 {2,D} {17,S} {18,S}
+9  C u0 p0 c0 {10,D} {19,S} {20,S}
+10 C u0 p0 c0 {5,D} {9,D}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {9,S}
+
+W3
+1  C u0 p0 c0 {2,S} {3,S} {4,S} {11,S}
+2  C u0 p0 c0 {1,S} {9,S} {12,S} {13,S}
+3  C u0 p0 c0 {1,S} {5,S} {8,D}
+4  C u0 p0 c0 {1,S} {6,D} {14,S}
+5  C u0 p0 c0 {3,S} {7,D} {15,S}
+6  C u0 p0 c0 {4,D} {7,S} {17,S}
+7  C u0 p0 c0 {5,D} {6,S} {16,S}
+8  C u0 p0 c0 {3,D} {18,S} {19,S}
+9  C u0 p0 c0 {2,S} {10,T}
+10 C u0 p0 c0 {9,T} {20,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {8,S}
+20 H u0 p0 c0 {10,S}
+
+W2
+1  C u0 p0 c0 {2,S} {5,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {3,B} {4,B}
+3  C u0 p0 c0 {2,B} {6,B} {14,S}
+4  C u0 p0 c0 {2,B} {8,B} {18,S}
+5  C u0 p0 c0 {1,S} {10,D} {13,S}
+6  C u0 p0 c0 {3,B} {7,B} {15,S}
+7  C u0 p0 c0 {6,B} {8,B} {16,S}
+8  C u0 p0 c0 {4,B} {7,B} {17,S}
+9  C u0 p0 c0 {10,D} {19,S} {20,S}
+10 C u0 p0 c0 {5,D} {9,D}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {4,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {9,S}
+
+W1
+1  C u0 p0 c0 {2,S} {3,S} {11,S} {12,S}
+2  C u0 p0 c0 {1,S} {9,S} {13,S} {14,S}
+3  C u0 p0 c0 {1,S} {4,B} {5,B}
+4  C u0 p0 c0 {3,B} {6,B} {15,S}
+5  C u0 p0 c0 {3,B} {8,B} {19,S}
+6  C u0 p0 c0 {4,B} {7,B} {16,S}
+7  C u0 p0 c0 {6,B} {8,B} {17,S}
+8  C u0 p0 c0 {5,B} {7,B} {18,S}
+9  C u0 p0 c0 {2,S} {10,T}
+10 C u0 p0 c0 {9,T} {20,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {5,S}
+20 H u0 p0 c0 {10,S}
+
+W8
+multiplicity 3
+1  C u0 p0 c0 {3,S} {5,S} {6,S} {11,S}
+2  C u0 p0 c0 {3,S} {4,S} {12,S} {13,S}
+3  C u1 p0 c0 {1,S} {2,S} {7,S}
+4  C u0 p0 c0 {2,S} {5,S} {10,D}
+5  C u1 p0 c0 {1,S} {4,S} {14,S}
+6  C u0 p0 c0 {1,S} {8,D} {15,S}
+7  C u0 p0 c0 {3,S} {9,D} {16,S}
+8  C u0 p0 c0 {6,D} {9,S} {18,S}
+9  C u0 p0 c0 {7,D} {8,S} {17,S}
+10 C u0 p0 c0 {4,D} {19,S} {20,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {8,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {10,S}
+
+C7H7
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {7,S}
+2  C u0 p0 c0 {1,B} {4,B} {8,S}
+3  C u0 p0 c0 {1,B} {6,B} {12,S}
+4  C u0 p0 c0 {2,B} {5,B} {9,S}
+5  C u0 p0 c0 {4,B} {6,B} {10,S}
+6  C u0 p0 c0 {3,B} {5,B} {11,S}
+7  C u1 p0 c0 {1,S} {13,S} {14,S}
+8  H u0 p0 c0 {2,S}
+9  H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP/reactions.py
new file mode 100644
index 0000000000..32010463db
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP/reactions.py
@@ -0,0 +1,125 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "2012_Matsugi_C3H3_C7H7_highP"
+shortDesc = u"CASPT2/cc-pVTZ//B3LYP"
+longDesc = u"""
+Benzyl + Propargyl radical recombination PES, calculated using CASPT2/cc-pVTZ//B3LYP + TST.
+
+Taken from:
+
+Matsugi, A.; Miyoshi, A., Computational study on the recombination reaction between benzyl and propargyl radicals. 
+Int. J. Chem. Kinet. 2012, 44, 206-218.
+"""
+entry(
+    index = 1,
+    label = "C3H3 + C7H7 <=> W1",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (5.781e+17, 'cm^3/(mol*s)'),
+        n = -1.568,
+        Ea = (0.4547, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 2,
+    label = "C3H3 + C7H7 <=> W2",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (3.144e+19, 'cm^3/(mol*s)'),
+        n = -2.163,
+        Ea = (1.195, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 3,
+    label = "W1 <=> W4",
+    degeneracy = 1,
+    duplicate = True,
+    kinetics = Arrhenius(A=(2.214e+09, 's^-1'), n=0.749, Ea=(47.859, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 4,
+    label = "W4 <=> W1",
+    degeneracy = 1,
+    duplicate = True,
+    kinetics = Arrhenius(A=(3.213e+11, 's^-1'), n=0.07, Ea=(18.329, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 5,
+    label = "W2 <=> W3",
+    degeneracy = 1,
+    duplicate = True,
+    kinetics = Arrhenius(A=(4.484e+11, 's^-1'), n=0.032, Ea=(50.631, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 6,
+    label = "W3 <=> W2",
+    degeneracy = 1,
+    duplicate = True,
+    kinetics = Arrhenius(A=(3.626e+11, 's^-1'), n=0.119, Ea=(18.066, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 7,
+    label = "W4 <=> W8",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.208e+11, 's^-1'), n=0.001, Ea=(25.838, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 8,
+    label = "W8 <=> W10",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.949e+11, 's^-1'), n=0.486, Ea=(5.464, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 9,
+    label = "W10 <=> P5 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(9.431e+15, 's^-1'), n=-0.34, Ea=(77.615, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 10,
+    label = "W2 <=> W14",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(5.623e+09, 's^-1'), n=0.522, Ea=(43.633, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 11,
+    label = "W14 <=> W17",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(7.437e+08, 's^-1'), n=1.045, Ea=(15.153, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 12,
+    label = "W17 <=> P9 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(5.081e+15, 's^-1'), n=-0.263, Ea=(86.584, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 13,
+    label = "W17 <=> P10 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.899e+16, 's^-1'), n=-0.42, Ea=(88.738, 'kcal/mol'), T0=(1, 'K')),
+)
+
+entry(
+    index = 14,
+    label = "W14 <=> P9 + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(5.401e+11, 's^-1'), n=0.549, Ea=(19.678, 'kcal/mol'), T0=(1, 'K')),
+)
+

From 27cdf874a1e81db46ba154ca08b98bf22cb48408 Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 17:00:09 -0500
Subject: [PATCH 23/38] Created new kinetic library,
 phenyl_diacetylene_effective, for effective isomerization of phenyl +
 diacetylene adduct to either benzofulvenyl or 2-naphthyl radical, taking into
 account the rate-limiting trans-cis isomerization of the adduct (CBS-QB3+TST
 calculated).

---
 .../dictionary.txt                            | 60 +++++++++++++++++++
 .../phenyl_diacetylene_effective/reactions.py | 31 ++++++++++
 2 files changed, 91 insertions(+)
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/dictionary.txt
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/reactions.py

diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/dictionary.txt
new file mode 100644
index 0000000000..71594775db
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/dictionary.txt
@@ -0,0 +1,60 @@
+i2_trans
+multiplicity 2
+1  C u0 p0 c0 {2,B} {4,S} {8,B}
+2  C u0 p0 c0 {1,B} {3,B} {13,S}
+3  C u0 p0 c0 {2,B} {5,B} {12,S}
+4  C u0 p0 c0 {1,S} {7,D} {14,S}
+5  C u0 p0 c0 {3,B} {6,B} {11,S}
+6  C u0 p0 c0 {5,B} {8,B} {15,S}
+7  C u0 p0 c0 {4,D} {9,S} {16,S}
+8  C u1 p0 c0 {1,B} {6,B}
+9  C u0 p0 c0 {7,S} {10,T}
+10 C u0 p0 c0 {9,T} {17,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {10,S}
+
+i3
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,S} {6,B}
+2  C u0 p0 c0 {1,B} {4,B} {5,S}
+3  C u0 p0 c0 {1,S} {7,S} {10,D}
+4  C u0 p0 c0 {2,B} {8,B} {13,S}
+5  C u0 p0 c0 {2,S} {7,D} {14,S}
+6  C u0 p0 c0 {1,B} {9,B} {15,S}
+7  C u0 p0 c0 {3,S} {5,D} {16,S}
+8  C u0 p0 c0 {4,B} {9,B} {12,S}
+9  C u0 p0 c0 {6,B} {8,B} {11,S}
+10 C u1 p0 c0 {3,D} {17,S}
+11 H u0 p0 c0 {9,S}
+12 H u0 p0 c0 {8,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {10,S}
+
+i4
+multiplicity 2
+1  C u0 p0 c0 {2,B} {4,B} {5,B}
+2  C u0 p0 c0 {1,B} {3,B} {8,B}
+3  C u0 p0 c0 {2,B} {6,B} {12,S}
+4  C u0 p0 c0 {1,B} {7,B} {13,S}
+5  C u0 p0 c0 {1,B} {9,B} {11,S}
+6  C u0 p0 c0 {3,B} {7,B} {14,S}
+7  C u0 p0 c0 {4,B} {6,B} {15,S}
+8  C u0 p0 c0 {2,B} {10,B} {16,S}
+9  C u0 p0 c0 {5,B} {10,B} {17,S}
+10 C u1 p0 c0 {8,B} {9,B}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {9,S}
+
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/reactions.py
new file mode 100644
index 0000000000..8569412318
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/reactions.py
@@ -0,0 +1,31 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "phenyl_diacetylene_effective"
+shortDesc = u"CBS-QB3"
+longDesc = u"""
+Effective rate for an adduct of phenyl radical + diacetylene to form either benzofulvenyl or 2-naphthyl radical.
+Rate-limiting step is trans-cis isomerization of the adduct, calculated using CBS-QB3+TST.
+"""
+entry(
+    index = 1,
+    label = "i2_trans <=> i3",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.992e+11, 's^-1'), n=0.670, Ea=(58.336, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 2,
+    label = "i2_trans <=> i4",
+    degeneracy = 1,
+    kinetics=Arrhenius(A=(2.992e+11, 's^-1'), n=0.670, Ea=(58.336, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+

From a6b7a038000993c10ad0fbec2d688c799908f016 Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 17:42:53 -0500
Subject: [PATCH 24/38] Created kinetic library, 2017_Mebel_C6H4C2H_C2H2_highP,
 for part of HACA, calculated using  G3(MP2,CC)//B3LYP.

---
 .../dictionary.txt                            | 236 ++++++++++++++++++
 .../reactions.py                              | 179 +++++++++++++
 2 files changed, 415 insertions(+)
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/dictionary.txt
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/reactions.py

diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/dictionary.txt
new file mode 100644
index 0000000000..93f7410795
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/dictionary.txt
@@ -0,0 +1,236 @@
+P2
+1  C u0 p0 c0 {2,B} {3,B} {4,S}
+2  C u0 p0 c0 {1,B} {5,B} {9,S}
+3  C u0 p0 c0 {1,B} {7,B} {15,S}
+4  C u0 p0 c0 {1,S} {8,D} {11,S}
+5  C u0 p0 c0 {2,B} {6,B} {12,S}
+6  C u0 p0 c0 {5,B} {7,B} {13,S}
+7  C u0 p0 c0 {3,B} {6,B} {14,S}
+8  C u0 p0 c0 {4,D} {10,S} {16,S}
+9  C u0 p0 c0 {2,S} {10,T}
+10 C u0 p0 c0 {8,S} {9,T}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {8,S}
+
+P3
+1  C u0 p0 c0 {2,B} {3,B} {7,S}
+2  C u0 p0 c0 {1,B} {4,B} {8,S}
+3  C u0 p0 c0 {1,B} {6,B} {11,S}
+4  C u0 p0 c0 {2,B} {5,B} {12,S}
+5  C u0 p0 c0 {4,B} {6,B} {13,S}
+6  C u0 p0 c0 {3,B} {5,B} {14,S}
+7  C u0 p0 c0 {1,S} {9,D} {15,S}
+8  C u0 p0 c0 {2,S} {10,D} {16,S}
+9  C u0 p0 c0 {7,D} {10,D}
+10 C u0 p0 c0 {8,D} {9,D}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+
+P1
+1  C u0 p0 c0 {2,B} {3,B} {8,S}
+2  C u0 p0 c0 {1,B} {4,B} {7,S}
+3  C u0 p0 c0 {1,B} {5,B} {11,S}
+4  C u0 p0 c0 {2,B} {6,B} {14,S}
+5  C u0 p0 c0 {3,B} {6,B} {12,S}
+6  C u0 p0 c0 {4,B} {5,B} {13,S}
+7  C u0 p0 c0 {2,S} {9,T}
+8  C u0 p0 c0 {1,S} {10,T}
+9  C u0 p0 c0 {7,T} {15,S}
+10 C u0 p0 c0 {8,T} {16,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {9,S}
+16 H u0 p0 c0 {10,S}
+
+W3_6
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,S} {4,B}
+2  C u0 p0 c0 {1,B} {5,B} {6,S}
+3  C u0 p0 c0 {1,S} {7,S} {10,D}
+4  C u0 p0 c0 {1,B} {8,B} {11,S}
+5  C u0 p0 c0 {2,B} {9,B} {16,S}
+6  C u0 p0 c0 {2,S} {7,D} {14,S}
+7  C u0 p0 c0 {3,S} {6,D} {15,S}
+8  C u0 p0 c0 {4,B} {9,B} {12,S}
+9  C u0 p0 c0 {5,B} {8,B} {13,S}
+10 C u1 p0 c0 {3,D} {17,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {8,S}
+13 H u0 p0 c0 {9,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {10,S}
+
+P4
+1  C u0 p0 c0 {3,D} {4,S} {6,S}
+2  C u0 p0 c0 {3,S} {5,S} {8,D}
+3  C u0 p0 c0 {1,D} {2,S} {9,S}
+4  C u0 p0 c0 {1,S} {5,D} {11,S}
+5  C u0 p0 c0 {2,S} {4,D} {12,S}
+6  C u0 p0 c0 {1,S} {7,D} {13,S}
+7  C u0 p0 c0 {6,D} {10,S} {14,S}
+8  C u0 p0 c0 {2,D} {15,S} {16,S}
+9  C u0 p0 c0 {3,S} {10,T}
+10 C u0 p0 c0 {7,S} {9,T}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {8,S}
+
+P5
+1  C u0 p0 c0 {2,B} {3,S} {4,B}
+2  C u0 p0 c0 {1,B} {5,B} {9,S}
+3  C u0 p0 c0 {1,S} {8,D} {10,S}
+4  C u0 p0 c0 {1,B} {6,B} {11,S}
+5  C u0 p0 c0 {2,B} {7,B} {14,S}
+6  C u0 p0 c0 {4,B} {7,B} {12,S}
+7  C u0 p0 c0 {5,B} {6,B} {13,S}
+8  C u0 p0 c0 {3,D} {15,S} {16,S}
+9  C u0 p0 c0 {2,S} {10,T}
+10 C u0 p0 c0 {3,S} {9,T}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {8,S}
+
+H
+multiplicity 2
+1 H u1 p0 c0
+
+W7
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,S} {4,B}
+2  C u0 p0 c0 {1,B} {5,B} {8,S}
+3  C u0 p0 c0 {1,S} {9,D} {10,S}
+4  C u0 p0 c0 {1,B} {6,B} {11,S}
+5  C u0 p0 c0 {2,B} {7,B} {14,S}
+6  C u0 p0 c0 {4,B} {7,B} {12,S}
+7  C u0 p0 c0 {5,B} {6,B} {13,S}
+8  C u0 p0 c0 {2,S} {10,D} {15,S}
+9  C u0 p0 c0 {3,D} {16,S} {17,S}
+10 C u1 p0 c0 {3,S} {8,D}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {9,S}
+
+W5
+multiplicity 2
+1  C u0 p0 c0 {3,B} {4,B} {5,S}
+2  C u0 p0 c0 {3,S} {6,S} {9,D}
+3  C u0 p0 c0 {1,B} {2,S} {10,B}
+4  C u0 p0 c0 {1,B} {7,B} {14,S}
+5  C u0 p0 c0 {1,S} {6,D} {12,S}
+6  C u0 p0 c0 {2,S} {5,D} {13,S}
+7  C u0 p0 c0 {4,B} {8,B} {11,S}
+8  C u0 p0 c0 {7,B} {10,B} {15,S}
+9  C u0 p0 c0 {2,D} {16,S} {17,S}
+10 C u1 p0 c0 {3,B} {8,B}
+11 H u0 p0 c0 {7,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {9,S}
+
+W4
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {5,B}
+2  C u0 p0 c0 {1,B} {4,B} {8,B}
+3  C u0 p0 c0 {1,B} {7,B} {11,S}
+4  C u0 p0 c0 {2,B} {6,B} {13,S}
+5  C u0 p0 c0 {1,B} {9,B} {12,S}
+6  C u0 p0 c0 {4,B} {7,B} {14,S}
+7  C u0 p0 c0 {3,B} {6,B} {15,S}
+8  C u0 p0 c0 {2,B} {10,B} {17,S}
+9  C u0 p0 c0 {5,B} {10,B} {16,S}
+10 C u1 p0 c0 {8,B} {9,B}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {8,S}
+
+W2
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {4,B}
+2  C u0 p0 c0 {1,B} {5,B} {10,B}
+3  C u0 p0 c0 {1,B} {8,B} {12,S}
+4  C u0 p0 c0 {1,B} {7,B} {16,S}
+5  C u0 p0 c0 {2,B} {6,B} {13,S}
+6  C u0 p0 c0 {5,B} {7,B} {14,S}
+7  C u0 p0 c0 {4,B} {6,B} {15,S}
+8  C u0 p0 c0 {3,B} {9,B} {11,S}
+9  C u0 p0 c0 {8,B} {10,B} {17,S}
+10 C u1 p0 c0 {2,B} {9,B}
+11 H u0 p0 c0 {8,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {9,S}
+
+W1
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {7,S}
+2  C u0 p0 c0 {1,B} {4,B} {8,S}
+3  C u0 p0 c0 {1,B} {6,B} {14,S}
+4  C u0 p0 c0 {2,B} {5,B} {11,S}
+5  C u0 p0 c0 {4,B} {6,B} {12,S}
+6  C u0 p0 c0 {3,B} {5,B} {13,S}
+7  C u0 p0 c0 {1,S} {9,D} {15,S}
+8  C u0 p0 c0 {2,S} {10,T}
+9  C u1 p0 c0 {7,D} {16,S}
+10 C u0 p0 c0 {8,T} {17,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {10,S}
+
+C2H2
+1 H u0 p0 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,T}
+3 C u0 p0 c0 {2,T} {4,S}
+4 H u0 p0 c0 {3,S}
+
+R1
+multiplicity 2
+1  C u0 p0 c0 {3,B} {6,B} {7,S}
+2  C u0 p0 c0 {3,B} {4,B} {10,S}
+3  C u0 p0 c0 {1,B} {2,B} {11,S}
+4  C u0 p0 c0 {2,B} {5,B} {9,S}
+5  C u0 p0 c0 {4,B} {6,B} {12,S}
+6  C u1 p0 c0 {1,B} {5,B}
+7  C u0 p0 c0 {1,S} {8,T}
+8  C u0 p0 c0 {7,T} {13,S}
+9  H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {8,S}
+
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/reactions.py
new file mode 100644
index 0000000000..d9cf5b549d
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/reactions.py
@@ -0,0 +1,179 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "2017_Mebel_C6H4C2H_C2H2_highP"
+shortDesc = u"G3(MP2,CC)//B3LYP"
+longDesc = u"""
+Taken from high P calculations of:
+
+Mebel, A. M.; Georgievskii, Y.; Jasper, A. W.; Klippenstein, S. J.,
+Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene.
+Proc. Combust. Inst. 2017, 36, 919-926.
+"""
+entry(
+    index = 1,
+    label = "W1 <=> W2",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(9.926e+10, 's^-1'), n=0.198, Ea=(5.455, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 2,
+    label = "W1 <=> W3_6",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.42e+11, 's^-1'), n=0.258, Ea=(3.797, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 3,
+    label = "W2 <=> W4",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.843e+08, 's^-1'), n=1.605, Ea=(56.952, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 4,
+    label = "W3_6 <=> W5",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(24735, 's^-1'), n=2.344, Ea=(38.798, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 5,
+    label = "W3_6 <=> W7",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(191.5, 's^-1'), n=3.05, Ea=(53.137, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 6,
+    label = "R1 + C2H2 <=> W1",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (4.068e+06, 'cm^3/(mol*s)'),
+        n = 1.842,
+        Ea = (3.272, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 7,
+    label = "P1 + H <=> W1",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (1.775e+09, 'cm^3/(mol*s)'),
+        n = 1.414,
+        Ea = (6.896, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 8,
+    label = "P2 + H <=> W2",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (4.586e+11, 'cm^3/(mol*s)'),
+        n = 0.743,
+        Ea = (0.228, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 9,
+    label = "P2 + H <=> W4",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (1.409e+12, 'cm^3/(mol*s)'),
+        n = 0.597,
+        Ea = (0.436, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 10,
+    label = "P3 + H <=> W4",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (5.179e+12, 'cm^3/(mol*s)'),
+        n = 0.61,
+        Ea = (0.09, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 11,
+    label = "P4 + H <=> W5",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (9.919e+13, 'cm^3/(mol*s)'),
+        n = 0.168,
+        Ea = (-0.002, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 12,
+    label = "P5 + H <=> W7",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (9.919e+13, 'cm^3/(mol*s)'),
+        n = 0.168,
+        Ea = (-0.002, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+

From 51a513fbab1cac55ce52c6920ecad8ddfc4b5ed5 Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 17:44:59 -0500
Subject: [PATCH 25/38] Created kinetic library,
 2017_Mebel_C6H5C2H2_C2H2_highP, for part of HACA, calculated using
 G3(MP2,CC)+TST.

---
 .../dictionary.txt                            | 134 ++++++++++++++++++
 .../reactions.py                              |  72 ++++++++++
 2 files changed, 206 insertions(+)
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/dictionary.txt
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/reactions.py

diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/dictionary.txt
new file mode 100644
index 0000000000..e77b1bdbe9
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/dictionary.txt
@@ -0,0 +1,134 @@
+P1
+1  C u0 p0 c0 {2,B} {3,B} {4,B}
+2  C u0 p0 c0 {1,B} {5,B} {6,B}
+3  C u0 p0 c0 {1,B} {7,B} {11,S}
+4  C u0 p0 c0 {1,B} {8,B} {12,S}
+5  C u0 p0 c0 {2,B} {9,B} {13,S}
+6  C u0 p0 c0 {2,B} {10,B} {14,S}
+7  C u0 p0 c0 {3,B} {9,B} {15,S}
+8  C u0 p0 c0 {4,B} {10,B} {16,S}
+9  C u0 p0 c0 {5,B} {7,B} {17,S}
+10 C u0 p0 c0 {6,B} {8,B} {18,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {10,S}
+
+R2
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {7,S}
+2  C u0 p0 c0 {1,B} {6,B} {11,S}
+3  C u0 p0 c0 {1,B} {4,B} {12,S}
+4  C u0 p0 c0 {3,B} {5,B} {13,S}
+5  C u0 p0 c0 {4,B} {6,B} {10,S}
+6  C u0 p0 c0 {2,B} {5,B} {9,S}
+7  C u0 p0 c0 {1,S} {8,D} {14,S}
+8  C u1 p0 c0 {7,D} {15,S}
+9  H u0 p0 c0 {6,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {8,S}
+
+P4
+1  C u0 p0 c0 {2,B} {3,B} {4,S}
+2  C u0 p0 c0 {1,B} {5,B} {11,S}
+3  C u0 p0 c0 {1,B} {7,B} {15,S}
+4  C u0 p0 c0 {1,S} {8,D} {16,S}
+5  C u0 p0 c0 {2,B} {6,B} {12,S}
+6  C u0 p0 c0 {5,B} {7,B} {13,S}
+7  C u0 p0 c0 {3,B} {6,B} {14,S}
+8  C u0 p0 c0 {4,D} {9,S} {17,S}
+9  C u0 p0 c0 {8,S} {10,T}
+10 C u0 p0 c0 {9,T} {18,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {10,S}
+
+H
+multiplicity 2
+1 H u1 p0 c0
+
+W11
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {4,S} {11,S}
+2  C u0 p0 c0 {1,S} {5,B} {6,B}
+3  C u0 p0 c0 {1,S} {7,D} {12,S}
+4  C u1 p0 c0 {1,S} {7,S} {13,S}
+5  C u0 p0 c0 {2,B} {8,B} {14,S}
+6  C u0 p0 c0 {2,B} {10,B} {18,S}
+7  C u0 p0 c0 {3,D} {4,S} {19,S}
+8  C u0 p0 c0 {5,B} {9,B} {15,S}
+9  C u0 p0 c0 {8,B} {10,B} {16,S}
+10 C u0 p0 c0 {6,B} {9,B} {17,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {10,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {7,S}
+
+W4
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {4,S} {11,S}
+2  C u1 p0 c0 {1,S} {5,S} {6,S}
+3  C u0 p0 c0 {1,S} {7,D} {12,S}
+4  C u0 p0 c0 {1,S} {8,D} {13,S}
+5  C u0 p0 c0 {2,S} {9,D} {14,S}
+6  C u0 p0 c0 {2,S} {10,D} {15,S}
+7  C u0 p0 c0 {3,D} {9,S} {18,S}
+8  C u0 p0 c0 {4,D} {10,S} {19,S}
+9  C u0 p0 c0 {5,D} {7,S} {16,S}
+10 C u0 p0 c0 {6,D} {8,S} {17,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {9,S}
+17 H u0 p0 c0 {10,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {8,S}
+
+W3
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {4,S}
+2  C u0 p0 c0 {1,B} {5,B} {11,S}
+3  C u0 p0 c0 {1,B} {7,B} {15,S}
+4  C u0 p0 c0 {1,S} {8,D} {16,S}
+5  C u0 p0 c0 {2,B} {6,B} {12,S}
+6  C u0 p0 c0 {5,B} {7,B} {13,S}
+7  C u0 p0 c0 {3,B} {6,B} {14,S}
+8  C u0 p0 c0 {4,D} {9,S} {17,S}
+9  C u0 p0 c0 {8,S} {10,D} {18,S}
+10 C u1 p0 c0 {9,D} {19,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {10,S}
+
+C2H2
+1 H u0 p0 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,T}
+3 C u0 p0 c0 {2,T} {4,S}
+4 H u0 p0 c0 {3,S}
+
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/reactions.py
new file mode 100644
index 0000000000..aad0a04923
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/reactions.py
@@ -0,0 +1,72 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "2017_Mebel_C6H5C2H2_C2H2_highP"
+shortDesc = u"G3(MP2,C)//B3LYP/6-311G**"
+longDesc = u"""
+High-P limit rates calculated using MESS in:
+
+Mebel, A. M.; Georgievskii, Y.; Jasper, A. W.; Klippenstein, S. J.,
+Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene.
+Proc. Combust. Inst. 2017, 36, 919-926.
+"""
+entry(
+    index = 0,
+    label = "W3 <=> P4 + H",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(1.817e+11, 's^-1'), n=0.838, Ea=(38.356, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 1,
+    label = "W3 <=> W11",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(1.953e+11, 's^-1'), n=0.387, Ea=(32.996, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 2,
+    label = "W3 <=> W4",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(1.076e+11, 's^-1'), n=0.228, Ea=(6.982, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 3,
+    label = "W4 <=> P1 + H",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(5.581e+10, 's^-1'), n=0.793, Ea=(14.523, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 4,
+    label = "R2 + C2H2 <=> W3",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(
+        A = (1.081e+09, 'cm^3/(mol*s)'),
+        n = 1.21,
+        Ea = (6.756, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+

From 9e028eefb49680dde768b82b504c913ae1fe56e2 Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 17:57:07 -0500
Subject: [PATCH 26/38] Created kinetic library, 2017_Mebel_C6H5_C2H2_highP,
 for phenyl radical + acetylene (part of HACA) calculated using
 G3(MP2,CC)+TST.

---
 .../2017_Mebel_C6H5_C2H2_highP/dictionary.txt | 76 +++++++++++++++++++
 .../2017_Mebel_C6H5_C2H2_highP/reactions.py   | 50 ++++++++++++
 2 files changed, 126 insertions(+)
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/dictionary.txt
 create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/reactions.py

diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/dictionary.txt
new file mode 100644
index 0000000000..af907c5930
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/dictionary.txt
@@ -0,0 +1,76 @@
+P1
+1  C u0 p0 c0 {2,B} {3,B} {7,S}
+2  C u0 p0 c0 {1,B} {4,B} {9,S}
+3  C u0 p0 c0 {1,B} {5,B} {10,S}
+4  C u0 p0 c0 {2,B} {6,B} {11,S}
+5  C u0 p0 c0 {3,B} {6,B} {12,S}
+6  C u0 p0 c0 {4,B} {5,B} {13,S}
+7  C u0 p0 c0 {1,S} {8,T}
+8  C u0 p0 c0 {7,T} {14,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {8,S}
+
+R1
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {9,S}
+2  C u0 p0 c0 {1,B} {4,B} {7,S}
+3  C u0 p0 c0 {1,B} {5,B} {8,S}
+4  C u0 p0 c0 {2,B} {6,B} {10,S}
+5  C u0 p0 c0 {3,B} {6,B} {11,S}
+6  C u1 p0 c0 {4,B} {5,B}
+7  H u0 p0 c0 {2,S}
+8  H u0 p0 c0 {3,S}
+9  H u0 p0 c0 {1,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+
+H
+multiplicity 2
+1 H u1 p0 c0
+
+W3
+multiplicity 2
+1  C u0 p0 c0 {2,B} {5,S} {8,B}
+2  C u0 p0 c0 {1,B} {3,B} {10,S}
+3  C u0 p0 c0 {2,B} {4,B} {11,S}
+4  C u0 p0 c0 {3,B} {6,B} {9,S}
+5  C u0 p0 c0 {1,S} {7,D} {12,S}
+6  C u0 p0 c0 {4,B} {8,B} {13,S}
+7  C u0 p0 c0 {5,D} {14,S} {15,S}
+8  C u1 p0 c0 {1,B} {6,B}
+9  H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+
+W1
+multiplicity 2
+1  C u0 p0 c0 {2,B} {3,B} {7,S}
+2  C u0 p0 c0 {1,B} {6,B} {11,S}
+3  C u0 p0 c0 {1,B} {4,B} {12,S}
+4  C u0 p0 c0 {3,B} {5,B} {13,S}
+5  C u0 p0 c0 {4,B} {6,B} {10,S}
+6  C u0 p0 c0 {2,B} {5,B} {9,S}
+7  C u0 p0 c0 {1,S} {8,D} {14,S}
+8  C u1 p0 c0 {7,D} {15,S}
+9  H u0 p0 c0 {6,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {8,S}
+
+C2H2
+1 H u0 p0 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,T}
+3 C u0 p0 c0 {2,T} {4,S}
+4 H u0 p0 c0 {3,S}
+
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/reactions.py
new file mode 100644
index 0000000000..43524f8c3f
--- /dev/null
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/reactions.py
@@ -0,0 +1,50 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "2017_Mebel_C6H5_C2H2_highP"
+shortDesc = u"G3(MP2,CC)//B3LYP"
+longDesc = u"""
+Phenyl radical + acetylene PES calculated using G3(MP2,CC)//B3LYP + TST. Taken from:
+
+Mebel, A. M.; Georgievskii, Y.; Jasper, A. W.; Klippenstein, S. J., 
+Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene. 
+Proc. Combust. Inst. 2017, 36, 919-926.
+"""
+entry(
+    index = 0,
+    label = "W1 <=> P1 + H",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(3.323e+10, 's^-1'), n=1.103, Ea=(38.251, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 1,
+    label = "W1 <=> W3",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(3.445e+06, 's^-1'), n=1.735, Ea=(23.162, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+
+entry(
+    index = 2,
+    label = "R1 + C2H2 <=> W1",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(
+        A = (2.954e+07, 'cm^3/(mol*s)'),
+        n = 1.638,
+        Ea = (3.448, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+    longDesc = 
+u"""
+Originally from reaction library: Unclassified
+""",
+)
+

From ccc265e6557855baaf8767c3e75aacc7ea8f2d1f Mon Sep 17 00:00:00 2001
From: zjburas <zjburas@mit.edu>
Date: Tue, 14 Nov 2017 18:05:39 -0500
Subject: [PATCH 27/38] Created kinetic library, 2009_Sharma_C5H5_CH3_highP,
 for CPD'yl + CH3 radical recombination, calculated using CCSD//B3LYP + TST.

---
 .../2009_Sharma_C5H5_CH3_highP/dictionary.txt | 153 +++++++++++++++++
 .../2009_Sharma_C5H5_CH3_highP/reactions.py   | 157 ++++++++++++++++++
 2 files changed, 310 insertions(+)
 create mode 100644 input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/dictionary.txt
 create mode 100644 input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/reactions.py

diff --git a/input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/dictionary.txt b/input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/dictionary.txt
new file mode 100644
index 0000000000..2587ace341
--- /dev/null
+++ b/input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/dictionary.txt
@@ -0,0 +1,153 @@
+R4
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {6,S} {7,S}
+2  C u0 p0 c0 {1,S} {4,D} {8,S}
+3  C u0 p0 c0 {1,S} {5,D} {9,S}
+4  C u0 p0 c0 {2,D} {5,S} {10,S}
+5  C u0 p0 c0 {3,D} {4,S} {11,S}
+6  C u1 p0 c0 {1,S} {12,S} {13,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {2,S}
+9  H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+
+R1
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
+2  C u0 p0 c0 {1,S} {4,D} {6,S}
+3  C u0 p0 c0 {1,S} {5,D} {9,S}
+4  C u0 p0 c0 {2,D} {5,S} {11,S}
+5  C u0 p0 c0 {3,D} {4,S} {10,S}
+6  C u1 p0 c0 {2,S} {12,S} {13,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+
+R2
+multiplicity 2
+1  C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+2  C u1 p0 c0 {1,S} {3,S} {4,S}
+3  C u0 p0 c0 {2,S} {5,D} {10,S}
+4  C u0 p0 c0 {2,S} {6,D} {13,S}
+5  C u0 p0 c0 {3,D} {6,S} {11,S}
+6  C u0 p0 c0 {4,D} {5,S} {12,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {1,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {4,S}
+
+c-C5H5
+multiplicity 2
+1  C u1 p0 c0 {2,S} {5,S} {6,S}
+2  C u0 p0 c0 {1,S} {3,D} {7,S}
+3  C u0 p0 c0 {2,D} {4,S} {8,S}
+4  C u0 p0 c0 {3,S} {5,D} {9,S}
+5  C u0 p0 c0 {1,S} {4,D} {10,S}
+6  H u0 p0 c0 {1,S}
+7  H u0 p0 c0 {2,S}
+8  H u0 p0 c0 {3,S}
+9  H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+
+H
+multiplicity 2
+1 H u1 p0 c0
+
+R3
+multiplicity 2
+1  C u0 p0 c0 {3,S} {4,S} {7,S} {8,S}
+2  C u0 p0 c0 {3,D} {5,S} {6,S}
+3  C u0 p0 c0 {1,S} {2,D} {9,S}
+4  C u0 p0 c0 {1,S} {5,D} {10,S}
+5  C u0 p0 c0 {2,S} {4,D} {11,S}
+6  C u1 p0 c0 {2,S} {12,S} {13,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+
+CH3
+multiplicity 2
+1 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}
+
+C5H5CH3-5
+1  C u0 p0 c0 {2,S} {3,S} {4,S} {7,S}
+2  C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
+3  C u0 p0 c0 {1,S} {5,D} {11,S}
+4  C u0 p0 c0 {1,S} {6,D} {12,S}
+5  C u0 p0 c0 {3,D} {6,S} {13,S}
+6  C u0 p0 c0 {4,D} {5,S} {14,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {2,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+
+C5H5CH3-1
+1  C u0 p0 c0 {3,S} {4,S} {7,S} {8,S}
+2  C u0 p0 c0 {3,S} {9,S} {10,S} {11,S}
+3  C u0 p0 c0 {1,S} {2,S} {5,D}
+4  C u0 p0 c0 {1,S} {6,D} {12,S}
+5  C u0 p0 c0 {3,D} {6,S} {13,S}
+6  C u0 p0 c0 {4,D} {5,S} {14,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+
+C5H5CH3-2
+1  C u0 p0 c0 {4,S} {5,S} {7,S} {8,S}
+2  C u0 p0 c0 {3,S} {9,S} {10,S} {11,S}
+3  C u0 p0 c0 {2,S} {4,D} {6,S}
+4  C u0 p0 c0 {1,S} {3,D} {12,S}
+5  C u0 p0 c0 {1,S} {6,D} {13,S}
+6  C u0 p0 c0 {3,S} {5,D} {14,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+
+fulvene
+1  C u0 p0 c0 {2,D} {7,S} {8,S}
+2  C u0 p0 c0 {1,D} {3,S} {6,S}
+3  C u0 p0 c0 {2,S} {4,D} {9,S}
+4  C u0 p0 c0 {3,D} {5,S} {10,S}
+5  C u0 p0 c0 {4,S} {6,D} {11,S}
+6  C u0 p0 c0 {2,S} {5,D} {12,S}
+7  H u0 p0 c0 {1,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+
+H2
+1 H u0 p0 c0 {2,S}
+2 H u0 p0 c0 {1,S}
diff --git a/input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/reactions.py b/input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/reactions.py
new file mode 100644
index 0000000000..cee3a59e7d
--- /dev/null
+++ b/input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/reactions.py
@@ -0,0 +1,157 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "2009_Sharma_C5H5_CH3_highP"
+shortDesc = u"CCSD(T)//B3LYP/6-31g+(d') and MP4SDQ//B3LYP/CBSB4"
+longDesc = u"""
+Kinetics from:
+Computed Rate Coefficients and Product Yields for c-C5H5+CH3->Products
+S. Sharma and W. H. Green*
+Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139
+Received: January 22, 2009; Revised Manuscript Received: June 1, 2009
+J. Phys. Chem. A 2009, 113, 8871-8882
+"""
+entry(
+    index = 1,
+    label = "c-C5H5 + CH3 <=> C5H5CH3-5",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (1.38482e-08, 'cm^3/(molecule*s)'),
+        n = -0.7,
+        Ea = (-0.5, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 2,
+    label = "R2 + H <=> C5H5CH3-5",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (7.582e-10, 'cm^3/(molecule*s)'),
+        n = -0.1,
+        Ea = (0.4, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 3,
+    label = "R2 + H <=> C5H5CH3-1",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (6.7982e-11, 'cm^3/(molecule*s)'),
+        n = 0.3,
+        Ea = (0.1, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 4,
+    label = "R1 + H <=> C5H5CH3-1",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (1.74338e-12, 'cm^3/(molecule*s)'),
+        n = 0.6,
+        Ea = (-0.2, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 5,
+    label = "R2 + H <=> C5H5CH3-2",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (1.50356e-10, 'cm^3/(molecule*s)'),
+        n = 0.1,
+        Ea = (0, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 6,
+    label = "R3 + H <=> C5H5CH3-2",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (5.6921e-12, 'cm^3/(molecule*s)'),
+        n = 0.5,
+        Ea = (-0.1, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 7,
+    label = "R4 + H <=> C5H5CH3-5",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (3.48677e-12, 'cm^3/(molecule*s)'),
+        n = 0.6,
+        Ea = (-0.8, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 8,
+    label = "C5H5CH3-5 <=> C5H5CH3-1",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (7.0333e+08, 's^-1'),
+        n = 1.2,
+        Ea = (24.8, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 9,
+    label = "C5H5CH3-1 <=> C5H5CH3-2",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (1.6539e+07, 's^-1'),
+        n = 2.1,
+        Ea = (25.1, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 10,
+    label = "fulvene + H2 <=> C5H5CH3-5",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (2.3943e-19, 'cm^3/(molecule*s)'),
+        n = 3.9,
+        Ea = (81.1, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 11,
+    label = "fulvene + H2 <=> C5H5CH3-1",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (1.0095e-16, 'cm^3/(molecule*s)'),
+        n = 1.4,
+        Ea = (71, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+
+entry(
+    index = 12,
+    label = "fulvene + H2 <=> C5H5CH3-2",
+    degeneracy = 1,
+    kinetics = Arrhenius(
+        A = (2.6943e-18, 'cm^3/(molecule*s)'),
+        n = 1.6,
+        Ea = (55.5, 'kcal/mol'),
+        T0 = (1, 'K'),
+    ),
+)
+

From 2581df05fc258e53c159c0e917dbd11e22acaaaf Mon Sep 17 00:00:00 2001
From: Max Liu <mjliu@mit.edu>
Date: Thu, 16 Nov 2017 21:41:41 -0500
Subject: [PATCH 28/38] Remove unhelpful long descriptions in kinetics
 libraries

That say "Originally from reaction library: Unclassified"
---
 .../reactions.py                              |  53 ------
 .../2015_Buras_C2H3_C4H6_highP/reactions.py   |  52 ------
 .../2005_Ismail_C6H5_C4H6_highP/reactions.py  |  28 ---
 .../2016_Mebel_C9H9_highP/reactions.py        | 160 ------------------
 .../2016_Mebel_Indene_CH3_highP/reactions.py  |  20 ---
 .../2017_Buras_C6H5_C3H6_highP/reactions.py   | 120 -------------
 .../reactions.py                              |  48 ------
 .../reactions.py                              |  20 ---
 .../2017_Mebel_C6H5_C2H2_highP/reactions.py   |  12 --
 .../phenyl_diacetylene_effective/reactions.py |   8 -
 10 files changed, 521 deletions(-)

diff --git a/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py b/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py
index abcf93fdd9..bd4b673459 100644
--- a/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py
+++ b/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py
@@ -13,10 +13,6 @@
     label = "I <=> II",
     degeneracy = 1,
     kinetics = Arrhenius(A=(2.309e+10, 's^-1'), n=0.360, Ea=(34.586, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -24,10 +20,6 @@
     label = "II <=> III",
     degeneracy = 1,
     kinetics = Arrhenius(A=(5.000e+11, 's^-1'), n=0.056, Ea=(29.257, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -35,10 +27,6 @@
     label = "II <=> A",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.162e+12, 's^-1'), n=-0.046, Ea=(38.474, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -46,10 +34,6 @@
     label = "A <=> IV",
     degeneracy = 1,
     kinetics = Arrhenius(A=(8.067e+10, 's^-1'), n=0.649, Ea=(8.03, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -57,10 +41,6 @@
     label = "II <=> VIII",
     degeneracy = 1,
     kinetics = Arrhenius(A=(2.084e+09, 's^-1'), n=0.809, Ea=(39.151, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -68,10 +48,6 @@
     label = "IV <=> VI",
     degeneracy = 1,
     kinetics = Arrhenius(A=(2.676e+10, 's^-1'), n=1.256, Ea=(85.885, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -79,10 +55,6 @@
     label = "B <=> IX",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.45e+12, 's^-1'), n=0.194, Ea=(32.274, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -90,10 +62,6 @@
     label = "V <=> VI",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.55e+11, 's^-1'), n=-0.049, Ea=(30.306, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -101,10 +69,6 @@
     label = "IX <=> VII",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.454e+12, 's^-1'), n=0.178, Ea=(0.205, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -112,10 +76,6 @@
     label = "VIII <=> IX",
     degeneracy = 1,
     kinetics = Arrhenius(A=(2.655e+13, 's^-1'), n=-0.215, Ea=(51.959, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -123,10 +83,6 @@
     label = "VIII <=> X",
     degeneracy = 1,
     kinetics = Arrhenius(A=(3.180e+12, 's^-1'), n=-0.304, Ea=(37.327, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -134,10 +90,6 @@
     label = "X <=> IX",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.865e+11, 's^-1'), n=0.577, Ea=(29.169, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -145,10 +97,6 @@
     label = "X <=> XI",
     degeneracy = 1,
     kinetics = Arrhenius(A=(3.355e+12, 's^-1'), n=0.294, Ea=(35.954, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -164,7 +112,6 @@
     ),
     longDesc = 
 u"""
-Originally from reaction library: Unclassified
 CBS-QB3 calculated
 """,
 )
diff --git a/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/reactions.py b/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/reactions.py
index 391a6f5428..8501e13043 100644
--- a/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/reactions.py
+++ b/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/reactions.py
@@ -19,10 +19,6 @@
         Ea = (0.42, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -30,10 +26,6 @@
     label = "C6H9 <=> C6H8 + H",
     degeneracy = 1,
     kinetics = Arrhenius(A=(2.29e+06, 's^-1'), n=2.017, Ea=(40.664, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -41,10 +33,6 @@
     label = "C6H9 <=> c6-C6H9",
     degeneracy = 1,
     kinetics = Arrhenius(A=(5.041e+08, 's^-1'), n=0.7, Ea=(20.246, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -52,10 +40,6 @@
     label = "C6H9 <=> c5-C6H9",
     degeneracy = 1,
     kinetics = Arrhenius(A=(5.249e+08, 's^-1'), n=0.846, Ea=(19.298, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -63,10 +47,6 @@
     label = "c5-C6H9 <=> H + c5-C6H8",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.972e+07, 's^-1'), n=1.802, Ea=(32.304, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -74,10 +54,6 @@
     label = "c6-C6H9 <=> H + C6H8-c6-13",
     degeneracy = 1,
     kinetics = Arrhenius(A=(7.487e+08, 's^-1'), n=1.395, Ea=(33.132, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -85,10 +61,6 @@
     label = "c6-C6H9 <=> H + C6H8-c6-14",
     degeneracy = 1,
     kinetics = Arrhenius(A=(2.097e+09, 's^-1'), n=1.299, Ea=(33.394, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -96,10 +68,6 @@
     label = "c5-C6H9 <=> c5-C6H9-3",
     degeneracy = 1,
     kinetics = Arrhenius(A=(5.265e-07, 's^-1'), n=5.639, Ea=(24.541, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -107,10 +75,6 @@
     label = "c5-C6H9 <=> c5-C6H9-2",
     degeneracy = 1,
     kinetics = Arrhenius(A=(3.537e-16, 's^-1'), n=8.138, Ea=(14.583, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -118,10 +82,6 @@
     label = "c5-C6H9-2 <=> C5H6 + CH3",
     degeneracy = 1,
     kinetics = Arrhenius(A=(4.961e+11, 's^-1'), n=0.717, Ea=(38.962, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -129,10 +89,6 @@
     label = "c5-C6H9-3 <=> c5-C6H9-2",
     degeneracy = 1,
     kinetics = Arrhenius(A=(3.239e-08, 's^-1'), n=6.224, Ea=(24.481, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -145,10 +101,6 @@
         Ea = (6.579, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -161,9 +113,5 @@
         Ea = (4.902, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/reactions.py
index 2ada0cf246..03ca35bea2 100644
--- a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/reactions.py
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/reactions.py
@@ -17,10 +17,6 @@
     label = "phenyl + 1_3_butadiene <=> 4_phenyl_buten_3_yl",
     degeneracy = 1,
     kinetics = Arrhenius(A=(813000, 'cm^3/(mol*s)'), n=2.56, Ea=(0, 'kJ/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -28,10 +24,6 @@
     label = "phenyl + 1_3_butadiene <=> 3_phenyl_buten_4_yl",
     degeneracy = 1,
     kinetics = Arrhenius(A=(47900, 'cm^3/(mol*s)'), n=2.65, Ea=(16.7, 'kJ/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -39,10 +31,6 @@
     label = "phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_2_yl",
     degeneracy = 1,
     kinetics = Arrhenius(A=(8710, 'cm^3/(mol*s)'), n=3.12, Ea=(8.1, 'kJ/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -50,10 +38,6 @@
     label = "phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_1_yl",
     degeneracy = 1,
     kinetics = Arrhenius(A=(31600, 'cm^3/(mol*s)'), n=3.11, Ea=(16.7, 'kJ/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -61,10 +45,6 @@
     label = "4_phenyl_buten_3_yl <=> trihydronaphthalene",
     degeneracy = 1,
     kinetics = Arrhenius(A=(324000, 's^-1'), n=1.64, Ea=(110.61, 'kJ/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -72,10 +52,6 @@
     label = "4_phenyl_buten_3_yl <=> 1_phenyl_1_3_butadiene + H",
     degeneracy = 1,
     kinetics = Arrhenius(A=(6.61e+07, 's^-1'), n=2.11, Ea=(161.62, 'kJ/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -83,9 +59,5 @@
     label = "trihydronaphthalene <=> 1_4_dihydro_naphthalene + H",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.38e+10, 's^-1'), n=1.25, Ea=(92.6, 'kJ/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/reactions.py
index 9da43a410d..905f58d565 100644
--- a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/reactions.py
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/reactions.py
@@ -21,10 +21,6 @@
     label = "W1_2 <=> W5",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.75e+11, 's^-1'), n=0.633, Ea=(46.955, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -32,10 +28,6 @@
     label = "W1_2 <=> W8_9",
     degeneracy = 1,
     kinetics = Arrhenius(A=(401300, 's^-1'), n=2.064, Ea=(37.093, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -43,10 +35,6 @@
     label = "W1_2 <=> W31",
     degeneracy = 1,
     kinetics = Arrhenius(A=(3.66e+11, 's^-1'), n=0.412, Ea=(27.805, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -54,10 +42,6 @@
     label = "W3_4 <=> W13",
     degeneracy = 1,
     kinetics = Arrhenius(A=(2.915e+06, 's^-1'), n=1.697, Ea=(19.915, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -65,10 +49,6 @@
     label = "W3_4 <=> W31",
     degeneracy = 1,
     kinetics = Arrhenius(A=(3.454e+11, 's^-1'), n=0.447, Ea=(24.536, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -76,10 +56,6 @@
     label = "W3_4 <=> W6",
     degeneracy = 1,
     kinetics = Arrhenius(A=(240, 's^-1'), n=2.932, Ea=(30.907, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -87,10 +63,6 @@
     label = "W5 <=> W8_9",
     degeneracy = 1,
     kinetics = Arrhenius(A=(53440, 's^-1'), n=2.305, Ea=(38.286, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -98,10 +70,6 @@
     label = "W6 <=> W13",
     degeneracy = 1,
     kinetics = Arrhenius(A=(2.166e+07, 's^-1'), n=1.625, Ea=(37.367, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -109,10 +77,6 @@
     label = "W6 <=> W29",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.185e+11, 's^-1'), n=0.586, Ea=(37.614, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -120,10 +84,6 @@
     label = "W8_9 <=> W20",
     degeneracy = 1,
     kinetics = Arrhenius(A=(420000, 's^-1'), n=2.094, Ea=(61.014, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -131,10 +91,6 @@
     label = "W8_9 <=> W11",
     degeneracy = 1,
     kinetics = Arrhenius(A=(7.5e+08, 's^-1'), n=0.835, Ea=(58.13, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -142,10 +98,6 @@
     label = "W8_9 <=> W15",
     degeneracy = 1,
     kinetics = Arrhenius(A=(2.63e+12, 's^-1'), n=-0.455, Ea=(30.695, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -153,10 +105,6 @@
     label = "W8_9 <=> W21",
     degeneracy = 1,
     kinetics = Arrhenius(A=(3.45e+06, 's^-1'), n=1.572, Ea=(60.563, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -164,10 +112,6 @@
     label = "W11 <=> W21",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.286e+08, 's^-1'), n=1.323, Ea=(24.182, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -175,10 +119,6 @@
     label = "W11 <=> W29",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.241e+10, 's^-1'), n=0.754, Ea=(22.335, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -186,10 +126,6 @@
     label = "W11 <=> W20",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.37e+08, 's^-1'), n=1.713, Ea=(43.474, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -197,10 +133,6 @@
     label = "W21 <=> W22",
     degeneracy = 1,
     kinetics = Arrhenius(A=(6.999e+07, 's^-1'), n=0.942, Ea=(10.168, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -208,10 +140,6 @@
     label = "W21 <=> W24",
     degeneracy = 1,
     kinetics = Arrhenius(A=(5.932e+07, 's^-1'), n=1.035, Ea=(14.54, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -219,10 +147,6 @@
     label = "W21 <=> W20",
     degeneracy = 1,
     kinetics = Arrhenius(A=(59980, 's^-1'), n=1.941, Ea=(8.652, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -230,10 +154,6 @@
     label = "W20 <=> W18",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.258e+10, 's^-1'), n=0.51, Ea=(12.883, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -241,10 +161,6 @@
     label = "W45 <=> W23",
     degeneracy = 1,
     kinetics = Arrhenius(A=(2.315e+10, 's^-1'), n=0.447, Ea=(22.628, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -252,10 +168,6 @@
     label = "W45 <=> W24",
     degeneracy = 1,
     kinetics = Arrhenius(A=(4.713e+10, 's^-1'), n=0.481, Ea=(30.309, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -268,10 +180,6 @@
         Ea = (3.037, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -284,10 +192,6 @@
         Ea = (6.093, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -300,10 +204,6 @@
         Ea = (3.241, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -311,10 +211,6 @@
     label = "phenyl + H2CCCH2 <=> W11",
     degeneracy = 1,
     kinetics = Arrhenius(A=(4578, 'cm^3/(mol*s)'), n=2.53, Ea=(1.932, 'kcal/mol'), T0=(1, 'K')),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -327,10 +223,6 @@
         Ea = (11.371, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -343,10 +235,6 @@
         Ea = (4.985, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -359,10 +247,6 @@
         Ea = (3.073, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -375,10 +259,6 @@
         Ea = (-0.465, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -391,10 +271,6 @@
         Ea = (7.429, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -407,10 +283,6 @@
         Ea = (4.834, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -423,10 +295,6 @@
         Ea = (3.163, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -439,10 +307,6 @@
         Ea = (2.462, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -455,10 +319,6 @@
         Ea = (2.425, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -471,10 +331,6 @@
         Ea = (4.384, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -487,10 +343,6 @@
         Ea = (3.143, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -503,10 +355,6 @@
         Ea = (4.911, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -519,10 +367,6 @@
         Ea = (11.733, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -535,9 +379,5 @@
         Ea = (7.568, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc =
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/reactions.py
index ff3939f48a..714091046b 100644
--- a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/reactions.py
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/reactions.py
@@ -22,10 +22,6 @@
         Ea = (4.69, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -38,10 +34,6 @@
         Ea = (3.418, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -54,10 +46,6 @@
         Ea = (8.195, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -70,10 +58,6 @@
         Ea = (2.403, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -86,9 +70,5 @@
         Ea = (5.867, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/reactions.py
index c24b4364e5..2b24a16439 100644
--- a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/reactions.py
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/reactions.py
@@ -27,10 +27,6 @@
         Ea = (4.745, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -43,10 +39,6 @@
         Ea = (3.361, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -59,10 +51,6 @@
         Ea = (1.735, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -70,10 +58,6 @@
     label = "C6H5 + C3H6 <=> i1",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(3132, 'cm^3/(mol*s)'), n=2.668, Ea=(0.41, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -86,10 +70,6 @@
         Ea = (2.279, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -97,10 +77,6 @@
     label = "i1 <=> i3",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(2.597e+08, 's^-1'), n=0.953, Ea=(15.885, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -108,10 +84,6 @@
     label = "i2 <=> i3",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(5.732e+09, 's^-1'), n=0.671, Ea=(15.317, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -119,10 +91,6 @@
     label = "i1 <=> i4",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(1.68e-11, 's^-1'), n=6.833, Ea=(28.023, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -130,10 +98,6 @@
     label = "i1 <=> i6",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(3.329e-13, 's^-1'), n=6.797, Ea=(28.919, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -141,10 +105,6 @@
     label = "i1 <=> i7",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(1.842e-10, 's^-1'), n=6.38, Ea=(25.872, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -152,10 +112,6 @@
     label = "i1 <=> p2 + H",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(7.532e+07, 's^-1'), n=1.831, Ea=(34.3, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -163,10 +119,6 @@
     label = "i1 <=> p3 + H",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(4.133e+08, 's^-1'), n=1.389, Ea=(34.424, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -174,10 +126,6 @@
     label = "i2 <=> i8",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(1.162e+09, 's^-1'), n=0.771, Ea=(31.613, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -185,10 +133,6 @@
     label = "i2 <=> i9",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(6.414e-06, 's^-1'), n=5.188, Ea=(22.253, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -196,10 +140,6 @@
     label = "i2 <=> i10",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(0.03778, 's^-1'), n=4.026, Ea=(36.559, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -207,10 +147,6 @@
     label = "i2 <=> p1 + CH3",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(5.169e+10, 's^-1'), n=0.925, Ea=(28.785, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -218,10 +154,6 @@
     label = "i2 <=> p4 + H",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(1.145e+09, 's^-1'), n=1.255, Ea=(34.391, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -229,10 +161,6 @@
     label = "i4 <=> i5",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(1.066e+08, 's^-1'), n=0.949, Ea=(16.873, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -240,10 +168,6 @@
     label = "i4 <=> p2 + H",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(3.77e+08, 's^-1'), n=1.506, Ea=(35.156, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -251,10 +175,6 @@
     label = "i5 <=> i11",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(4.255e+12, 's^-1'), n=0.347, Ea=(57.413, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -262,10 +182,6 @@
     label = "i5 <=> p5 + H",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(4.595e+09, 's^-1'), n=1.097, Ea=(22.941, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -273,10 +189,6 @@
     label = "i6 <=> p2 + H",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(7.6e+09, 's^-1'), n=1.106, Ea=(25.978, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -284,10 +196,6 @@
     label = "i7 <=> p1 + CH3",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(4.276e+11, 's^-1'), n=0.842, Ea=(35.998, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -295,10 +203,6 @@
     label = "i7 <=> p3 + H",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(3.757e+10, 's^-1'), n=1.083, Ea=(40.433, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -306,10 +210,6 @@
     label = "i8 <=> p7 + CH3",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(1.37e+13, 's^-1'), n=0.61, Ea=(48.173, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -317,10 +217,6 @@
     label = "i8 <=> p8 + H",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(9.945e+09, 's^-1'), n=1.096, Ea=(26.664, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -328,10 +224,6 @@
     label = "i10 <=> p4 + H",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(4.086e+10, 's^-1'), n=0.921, Ea=(25.035, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -339,10 +231,6 @@
     label = "i1 <=> inew",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(1.478, 's^-1'), n=3.436, Ea=(23.671, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -350,10 +238,6 @@
     label = "inew <=> i4",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(721.5, 's^-1'), n=2.46, Ea=(3.681, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -361,9 +245,5 @@
     label = "i4 <=> benzyl + C2H4",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(4.39e+09, 's^-1'), n=1.1, Ea=(22.881, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/reactions.py
index d9cf5b549d..e385ed84f4 100644
--- a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/reactions.py
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/reactions.py
@@ -15,10 +15,6 @@
     label = "W1 <=> W2",
     degeneracy = 1,
     kinetics = Arrhenius(A=(9.926e+10, 's^-1'), n=0.198, Ea=(5.455, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -26,10 +22,6 @@
     label = "W1 <=> W3_6",
     degeneracy = 1,
     kinetics = Arrhenius(A=(1.42e+11, 's^-1'), n=0.258, Ea=(3.797, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -37,10 +29,6 @@
     label = "W2 <=> W4",
     degeneracy = 1,
     kinetics = Arrhenius(A=(2.843e+08, 's^-1'), n=1.605, Ea=(56.952, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -48,10 +36,6 @@
     label = "W3_6 <=> W5",
     degeneracy = 1,
     kinetics = Arrhenius(A=(24735, 's^-1'), n=2.344, Ea=(38.798, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -59,10 +43,6 @@
     label = "W3_6 <=> W7",
     degeneracy = 1,
     kinetics = Arrhenius(A=(191.5, 's^-1'), n=3.05, Ea=(53.137, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -75,10 +55,6 @@
         Ea = (3.272, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -91,10 +67,6 @@
         Ea = (6.896, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -107,10 +79,6 @@
         Ea = (0.228, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -123,10 +91,6 @@
         Ea = (0.436, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -139,10 +103,6 @@
         Ea = (0.09, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -155,10 +115,6 @@
         Ea = (-0.002, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -171,9 +127,5 @@
         Ea = (-0.002, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/reactions.py
index aad0a04923..83eb6e7ad1 100644
--- a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/reactions.py
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/reactions.py
@@ -15,10 +15,6 @@
     label = "W3 <=> P4 + H",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(1.817e+11, 's^-1'), n=0.838, Ea=(38.356, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -26,10 +22,6 @@
     label = "W3 <=> W11",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(1.953e+11, 's^-1'), n=0.387, Ea=(32.996, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -37,10 +29,6 @@
     label = "W3 <=> W4",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(1.076e+11, 's^-1'), n=0.228, Ea=(6.982, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -48,10 +36,6 @@
     label = "W4 <=> P1 + H",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(5.581e+10, 's^-1'), n=0.793, Ea=(14.523, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -64,9 +48,5 @@
         Ea = (6.756, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/reactions.py
index 43524f8c3f..77f1f2e424 100644
--- a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/reactions.py
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/reactions.py
@@ -15,10 +15,6 @@
     label = "W1 <=> P1 + H",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(3.323e+10, 's^-1'), n=1.103, Ea=(38.251, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -26,10 +22,6 @@
     label = "W1 <=> W3",
     degeneracy = 1.0,
     kinetics = Arrhenius(A=(3.445e+06, 's^-1'), n=1.735, Ea=(23.162, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -42,9 +34,5 @@
         Ea = (3.448, 'kcal/mol'),
         T0 = (1, 'K'),
     ),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/reactions.py
index 8569412318..94fc8d19da 100644
--- a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/reactions.py
+++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/reactions.py
@@ -12,10 +12,6 @@
     label = "i2_trans <=> i3",
     degeneracy = 1,
     kinetics = Arrhenius(A=(2.992e+11, 's^-1'), n=0.670, Ea=(58.336, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 
 entry(
@@ -23,9 +19,5 @@
     label = "i2_trans <=> i4",
     degeneracy = 1,
     kinetics=Arrhenius(A=(2.992e+11, 's^-1'), n=0.670, Ea=(58.336, 'kcal/mol'), T0=(1, 'K')),
-    longDesc = 
-u"""
-Originally from reaction library: Unclassified
-""",
 )
 

From 9db3bdc666844f40abd5705a8552a8819a60ce51 Mon Sep 17 00:00:00 2001
From: alongd <alongd@mit.edu>
Date: Thu, 16 Nov 2017 15:17:55 -0500
Subject: [PATCH 29/38] Forbid CO and CS birads

---
 input/forbiddenStructures.py | 38 +++++++++++++++++++++++++++++++++++-
 1 file changed, 37 insertions(+), 1 deletion(-)

diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py
index 3163d844bb..04fc7cb925 100644
--- a/input/forbiddenStructures.py
+++ b/input/forbiddenStructures.py
@@ -478,4 +478,40 @@
 Certain unsaturated versions of this strained tricyclic cause RMG
 to crash.
 """,
-)
\ No newline at end of file
+)
+
+entry(
+    label = "CO_birad",
+    group =
+"""
+multiplicity [3]
+1 C u2 p0 c0 {2,D}
+2 O u0 p2 c0 {1,D}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+Forbidden after discussion with whgreen.
+This species should quickly transform into a closed shell [C-]#[O+].
+We don't need it as a resonance structure of carbon monoxide for reactivity since carbon monoxide has its designated
+reaction families (CO_Disprop, R_Add_COm).
+""",
+)
+
+entry(
+    label = "CS_birad",
+    group =
+"""
+multiplicity [3]
+1 C u2 p0 c0 {2,D}
+2 S u0 p2 c0 {1,D}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+Forbidden after discussion with whgreen.
+This species should quickly transform into a closed shell [C-]#[S+] similar to the carbon monoxide case above.
+We don't need it as a resonance structure of carbon monsulfide for reactivity since carbon monsulfide has its designated
+reaction families (CO_Disprop [also deals with CS], R_Add_CSm).
+""",
+)

From 1aaf96a52d6f5154ea4c0eaf885844699a0e422a Mon Sep 17 00:00:00 2001
From: alongd <alongd@mit.edu>
Date: Thu, 16 Nov 2017 20:08:39 -0500
Subject: [PATCH 30/38] Removed lone_electron_pair_bond from recommended

---
 input/kinetics/families/recommended.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py
index 6ba4bedfc8..bc80a13f2d 100644
--- a/input/kinetics/families/recommended.py
+++ b/input/kinetics/families/recommended.py
@@ -49,7 +49,7 @@
 'intra_substitutionS_cyclization':True,
 'intra_substitutionS_isomerization':True,
 'ketoenol':True,
-'lone_electron_pair_bond':True,
+'lone_electron_pair_bond':False,
 'Singlet_Carbene_Intra_Disproportionation':True,
 'Intra_5_membered_conjugated_C=C_C=C_addition':True,
 'Intra_Diels_alder_monocyclic':True,

From 8fcab3472602be0820ef6aefea91066f774a4333 Mon Sep 17 00:00:00 2001
From: alongd <alongd@mit.edu>
Date: Thu, 16 Nov 2017 20:11:11 -0500
Subject: [PATCH 31/38] Edited longDesc in lone_electron_pair_bond/rules

The description looks wrong.
The values do not look like their taken from a CBS-QB3 calculation, the
Tmin and Tmax are not in agreement with the T range, and both W. Tsang
references do not mention this reaction. The values look like a rough
estimate, and the description looks like it was pasted from some
template w/o checking its content.
---
 .../families/lone_electron_pair_bond/rules.py   | 17 +----------------
 1 file changed, 1 insertion(+), 16 deletions(-)

diff --git a/input/kinetics/families/lone_electron_pair_bond/rules.py b/input/kinetics/families/lone_electron_pair_bond/rules.py
index 054cdea320..3b705e31e2 100644
--- a/input/kinetics/families/lone_electron_pair_bond/rules.py
+++ b/input/kinetics/families/lone_electron_pair_bond/rules.py
@@ -4,23 +4,9 @@
 name = "lone_electron_pair_bond/rules"
 shortDesc = u""
 longDesc = u"""
-General comments go at the top of the file,
 
-or in a section(s) titled 'General'
-
-.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02')
-
-
-.. [MRHCBSQB3RRHO] M.R. Harper (mrharper_at_mit_dot_edu or michael.harper.jr_at_gmail_dot_com)
-The geometries of all reactants, products, and the transition state were optimized using the CBS-QB3 calculations.  The zero-point
-energy is that computed by the CBS-QB3 calculations.  The frequencies were computed with B3LYP/CBSB7.
-In computing k(T), an asymmetric tunneling correction was employed, the calculated frequencies were scaled by 0.99, and the 
-temperatures used were: 300, 331, 370, 419, 482, 568, 692, 885, 1227, 2000 (evenly spaced on inverse temperature scale).
-
-.. [Tsang1990] W. Tsang; "Chemical kinetic database for combustion chemistry. Part IV. Isobutane" J. Phys. Chem. Ref. Data 19 (1990) 1-68
-
-.. [Tsang1991] W. Tsang; "Chemical kinetic database for combustion chemistry. Part V. Propene" J. Phys. Chem. Ref. Data 20 (1991) 221-273
 """
+
 entry(
     index = 0,
     label = "N3sRRR;O_atom_singlet",
@@ -35,4 +21,3 @@
     rank = 0,
     shortDesc = u"""Default""",
 )
-

From 648ddd1e1cc3daabaa798bb32946b615c6656bc1 Mon Sep 17 00:00:00 2001
From: alongd <alongd@mit.edu>
Date: Thu, 16 Nov 2017 20:19:02 -0500
Subject: [PATCH 32/38] Added atom specifications to
 lone_electron_pair_bond/groups

Added lonePair and charge specifications to
lone_electron_pair_bond/groups. Specifically, without specifying
c0 for O, any [R+][O-] structure would also react in this family
since O has p3, and this doesn't look like the intention of this
library.
---
 input/kinetics/families/lone_electron_pair_bond/groups.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/input/kinetics/families/lone_electron_pair_bond/groups.py b/input/kinetics/families/lone_electron_pair_bond/groups.py
index f5ce1e0b45..2ac8181625 100644
--- a/input/kinetics/families/lone_electron_pair_bond/groups.py
+++ b/input/kinetics/families/lone_electron_pair_bond/groups.py
@@ -34,7 +34,7 @@
     label = "N3sRRR",
     group = 
 """
-1 *1 N3s u0 {2,S} {3,S} {4,S}
+1 *1 N3s u0 p1 {2,S} {3,S} {4,S}
 2    R   u0 {1,S}
 3    R   u0 {1,S}
 4    R   u0 {1,S}
@@ -47,7 +47,7 @@
     label = "O_atom_singlet",
     group = 
 """
-1 *2 O u0 p3
+1 *2 O u0 p3 c0
 """,
     kinetics = None,
 )

From f043718d718253c4c93771142b9a33f8d090f4cd Mon Sep 17 00:00:00 2001
From: alongd <alongd@mit.edu>
Date: Thu, 16 Nov 2017 21:43:29 -0500
Subject: [PATCH 33/38] Change the recipe order in lone_electron_pair_bond

The convention for transitioning between atomTypes with
different number of lonePairs is via increment/decrement
lonePair actions, and not via increment/decrement/form/break
bond actions.
---
 input/kinetics/families/lone_electron_pair_bond/groups.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/input/kinetics/families/lone_electron_pair_bond/groups.py b/input/kinetics/families/lone_electron_pair_bond/groups.py
index 2ac8181625..4e9d661234 100644
--- a/input/kinetics/families/lone_electron_pair_bond/groups.py
+++ b/input/kinetics/families/lone_electron_pair_bond/groups.py
@@ -25,8 +25,8 @@
 reverse = "Bond_Dissociation"
 
 recipe(actions=[
-    ['FORM_BOND', '*1', 1, '*2'],
     ['LOSE_PAIR', '*1', '1'],
+    ['FORM_BOND', '*1', 1, '*2'],
 ])
 
 entry(

From c43602719cdd1971a2195a799f768ed42a153c3f Mon Sep 17 00:00:00 2001
From: Matt Johnson <mjohnson541@gmail.com>
Date: Tue, 26 Sep 2017 18:40:40 -0400
Subject: [PATCH 34/38] add W.H. Green estimates for ketoenol ester reactions
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

The original estimates set activation energies far too low for these reactions causing them to become important in mechanisms when they shouldn’t be
---
 input/kinetics/families/ketoenol/rules.py | 37 +++++++++++++++++++++++
 1 file changed, 37 insertions(+)

diff --git a/input/kinetics/families/ketoenol/rules.py b/input/kinetics/families/ketoenol/rules.py
index dce3df55f2..5a2bfce1ab 100644
--- a/input/kinetics/families/ketoenol/rules.py
+++ b/input/kinetics/families/ketoenol/rules.py
@@ -95,4 +95,41 @@
     rank = 3,
     shortDesc = u"""calculated by CAC, CCSD(T)/vtz f12""",
 )
+    
+entry(
+    index = 7,
+    label = "R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_R",
+    kinetics = ArrheniusEP(
+        A = (7040, 's^-1'),
+        n = 2.66,
+        alpha = 0,
+        E0 = (75, 'kcal/mol'),
+        Tmin = (300, 'K'),
+        Tmax = (1500, 'K'),
+    ),
+    rank = 5,
+    shortDesc = u"""W.H. Green estimate
+                   A,n from R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H
+                   Ea = W.H. Green estimate
+                   """,
+)
+    
+entry(
+    index = 8,
+    label = "R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C",
+    kinetics = ArrheniusEP(
+        A = (7040, 's^-1'),
+        n = 2.66,
+        alpha = 0,
+        E0 = (84, 'kcal/mol'),
+        Tmin = (300, 'K'),
+        Tmax = (1500, 'K'),
+    ),
+    rank = 5,
+    shortDesc = u"""W.H. Green estimate
+                   A,n from R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H
+                   Ea = C-C BDE
+                   """,
+)
+
 

From f957fd185e816e293714b38761b20a1770a428f6 Mon Sep 17 00:00:00 2001
From: Matt Johnson <mjohnson541@gmail.com>
Date: Tue, 26 Sep 2017 18:41:42 -0400
Subject: [PATCH 35/38] Increase the nodal distance for ketoenol-ester
 reactions

This should effectively ensure that non-ketoenol-ester rates are not used for estimating ketoenol-ester reactions
---
 input/kinetics/families/ketoenol/groups.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/input/kinetics/families/ketoenol/groups.py b/input/kinetics/families/ketoenol/groups.py
index 2c490943b9..33c982bc0e 100644
--- a/input/kinetics/families/ketoenol/groups.py
+++ b/input/kinetics/families/ketoenol/groups.py
@@ -81,6 +81,7 @@
 1 *4 R!H u0
 """,
     kinetics = None,
+    nodalDistance=10,
 )
 
 entry(

From 34ce0363c01ba07c853c8b9c16a309393b1f62cf Mon Sep 17 00:00:00 2001
From: Max Liu <mjliu@mit.edu>
Date: Tue, 19 Dec 2017 15:57:36 -0500
Subject: [PATCH 36/38] Update travis.yml

Remove unncessary build configuration statements
Print conda info for debugging purposes
Use quiet flag during environment creation
Reorder some commands
---
 .travis.yml | 25 +++++++++----------------
 1 file changed, 9 insertions(+), 16 deletions(-)

diff --git a/.travis.yml b/.travis.yml
index c64871a62e..af22c92e59 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -2,8 +2,6 @@ language: python
 sudo: false
 python:
   - "2.7"
-virtualenv:
-    system_site_packages: true
 env:
   global:
     - secure: "L2ja+ZnV83w4qG3E8FwTjm0D6IWNOnj5wuFOjYTwbzQP4OAgLAWBzCMtxzWy5sMxFLtRgkswBH1d5f5kg8Ab7GIyAMFgQwe8UFqMJ+N05QNszE1mJkAvJtv2XN7669XXQhTt5EXfHrCcGZaODVnI2CEA8GB5DxiHO2Lcqf/xvgE="
@@ -11,35 +9,30 @@ env:
     - secure: N/LNeY6kM4g2TOWiwuZhevrFOVSSDXj42hOWmbWVfwjLxVTMpFO29os3TiXxod8q6ezpDkXi5yVcGGtKLQZr6CgoiGW8zS+UKsUntKH4HI4dZdK+hKAKwaWU641aDNIq/XqSzNJ8v7ZmLLo3sk878aTHODPRPBfb7Q9wk2l3sDs=
     - secure: jSRuOGP7vghJet6oelSprSLGBd/eYuUaU3UM+QnZW0GhETWyXxjg/17hpl2R2NzVLhVz2m0KRaoT9JmG+EyJ9NW47JwTaKL+CNtxg2gPTM3/6iVNdVrXM1vOTvaJhtZ/C2SbLDg/+JPLLUMfT9/9oXkiz+enh7VzZuZDywgoTsw=
     - secure: Y4tbLIssPDkRQZp2lLUtou/YZr3APmhfD3o3tUcv1mqveeg6NBYZ8o6bLSULO3wdm88s1sug23VbP+Gt74XN4Ylbt4GjhKkOxvd+Vut7dR0o0cxsH372AWHYPicCOkuYAfeDK5cqxeXkGibHW1eBdduAAT82wcW5NcD9USyv9ig=
-addons:
-  apt:
-    packages:
-    - git
 
 before_install:
+  - cd ..
   # Set up anaconda
-  - wget http://repo.continuum.io/miniconda/Miniconda2-4.0.5-Linux-x86_64.sh -O miniconda.sh
-  - chmod +x miniconda.sh
-  - ./miniconda.sh -b -p $HOME/miniconda
+  - wget http://repo.continuum.io/miniconda/Miniconda2-latest-Linux-x86_64.sh -O miniconda.sh
+  - bash miniconda.sh -b -p $HOME/miniconda
   - export PATH=$HOME/miniconda/bin:$PATH
   # Update conda itself
   - conda update --yes conda
-  - cd ..
-  # this is the RMG-database project, so need to fetch RMG-Py
+  - conda info -a
+  # This is the RMG-database project, so need to fetch RMG-Py
   - git clone https://github.com/ReactionMechanismGenerator/RMG-Py.git
-  # Add RMG-Py to PYTHONPATH
-  - export PYTHONPATH=$TRAVIS_BUILD_DIR/RMG-Py:$PYTHONPATH
   - cd RMG-Py
 
 install:
-  - conda env create -f environment_linux.yml
+  - conda env create -q -f environment_linux.yml
   - source activate rmg_env
+  - conda list
   - make
 
 script:
   - make test-database
   - make test-all
-  - cd $TRAVIS_BUILD_DIR
 
 after_success:
-  - bash ./deploy.sh
\ No newline at end of file
+  - cd $TRAVIS_BUILD_DIR
+  - bash ./deploy.sh

From c32c0153b71e08dd1f3bc726525bffe55bd0644b Mon Sep 17 00:00:00 2001
From: Alon Grinberg Dana <alongd@mit.edu>
Date: Thu, 21 Dec 2017 09:31:20 -0500
Subject: [PATCH 37/38] Added a description to the 1,2-Birad_to_alkene Family

imported from RMG-Java:
https://github.com/ReactionMechanismGenerator/RMG-
Java/blob/master/databases/RMG_database/kinetics_groups/1%2C2-Birad_to_alkene/rateLibrary.txt
---
 .../families/1,2-Birad_to_alkene/rules.py     | 74 +++++++++++++++----
 1 file changed, 58 insertions(+), 16 deletions(-)

diff --git a/input/kinetics/families/1,2-Birad_to_alkene/rules.py b/input/kinetics/families/1,2-Birad_to_alkene/rules.py
index f47bb7224e..69fb0e27a8 100644
--- a/input/kinetics/families/1,2-Birad_to_alkene/rules.py
+++ b/input/kinetics/families/1,2-Birad_to_alkene/rules.py
@@ -4,8 +4,51 @@
 name = "1,2-Birad_to_alkene/rules"
 shortDesc = u""
 longDesc = u"""
+Reaction family added by gmagoon, 3/1/10
 
+Correlation used for #1-16 below:
+        log10(tau(s)) = -8.0 + 0.2 * m + 0.3 * n
+        where m = number of alkyl substituents, n = number of aryl/vinyl substituents
+
+References for this correlation and for treatment of alkene triplets as 1,2-biradicals:
+1. R. A. Caldwell, Intersystem crossing in organic photochemical intermediates, Pure Appl. Chem., 56 (1984) 1167-1177. DOI: 10.1351/pac198456091167
+2. R. A. Caldwell, Laser flash photolysis studies of intersystem crossing in biradicals and alkene triplets, p. 110, in Kinetics and spectroscopy of carbenes and biradicals, ed. M. S. Platz, 1990. DOI: 10.1007/978-1-4899-3707-0_4
+3. D. J. Unett and R. A. Caldwell, The triplet state of alkenes: structure, dynamics, energetics and chemistry, Res. Chem. Intermed., 21 (1995) 665-709. DOI: 10.1163/156856795X00639
+4. T. Ni, R. A. Caldwell, and L. A. Melton, The relaxed and spectroscopic energies of olefin triplets, J. Am. Chem. Soc., 111 (1989) 457-464. DOI: 10.1021/ja00184a008
+
+To extrapolate to other groups, I am basing my (rough) assignments on the author's argument in Ref. 1,
+that this effect is mainly related to number of hydrogens and mass of substituents, rather than electronic
+stabilization/polar effects; note however, that this will not correctly account for large mass of extended groups like
+large alkyl chains (in any case, the effect is relatively small, and the resulting estimate should still be within an
+order or magnitude or so of what we would obtain if we assigned groups differently)
+
+The assignments I use are:
+                    no slow-down: H
+                    m slow-down: Cs, Os
+                    n slow-down: Cd, Ct, Cb, CO
+
+it is assumed that k = 1/tau(s)
+nomenclature used is `Y_12_mn`, where m and n are defined as above
+
+No. Y_12birad   Temp.       A         n    a    E0     DA   Dn   Da   DE0  Rank
+1.  Y_12birad   300-1500    1.0E+8    0    0    0.0    0    0    0    0    0
+2.  Y_12_00     300-1500    1.0E+8    0    0    0.0    0    0    0    0    5
+3.  Y_12_10     300-1500    6.31E+7   0    0    0.0    0    0    0    0    5
+4.  Y_12_20     300-1500    3.98E+7   0    0    0.0    0    0    0    0    5
+5.  Y_12_30     300-1500    2.51E+7   0    0    0.0    0    0    0    0    5
+6.  Y_12_40     300-1500    1.58E+7   0    0    0.0    0    0    0    0    5
+7.  Y_12_01     300-1500    5.01E+7   0    0    0.0    0    0    0    0    5
+8.  Y_12_02     300-1500    2.51E+7   0    0    0.0    0    0    0    0    5
+9.  Y_12_03     300-1500    1.26E+7   0    0    0.0    0    0    0    0    5
+10. Y_12_04     300-1500    6.31E+6   0    0    0.0    0    0    0    0    5
+11. Y_12_11     300-1500    3.16E+7   0    0    0.0    0    0    0    0    5
+12. Y_12_12     300-1500    1.58E+7   0    0    0.0    0    0    0    0    5
+13. Y_12_21     300-1500    2.00E+7   0    0    0.0    0    0    0    0    5
+14. Y_12_22     300-1500    1.0E+7    0    0    0.0    0    0    0    0    5
+15. Y_12_13     300-1500    7.94E+6   0    0    0.0    0    0    0    0    5
+16. Y_12_31     300-1500    1.26E+7   0    0    0.0    0    0    0    0    5
 """
+
 entry(
     index = 1,
     label = "Y_12birad",
@@ -33,7 +76,7 @@
         Tmax = (1500, 'K'),
     ),
     rank = 5,
-    shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""",
+    shortDesc = u"""see description above""",
 )
 
 entry(
@@ -48,7 +91,7 @@
         Tmax = (1500, 'K'),
     ),
     rank = 5,
-    shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""",
+    shortDesc = u"""see description above""",
 )
 
 entry(
@@ -63,7 +106,7 @@
         Tmax = (1500, 'K'),
     ),
     rank = 5,
-    shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""",
+    shortDesc = u"""see description above""",
 )
 
 entry(
@@ -78,7 +121,7 @@
         Tmax = (1500, 'K'),
     ),
     rank = 5,
-    shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""",
+    shortDesc = u"""see description above""",
 )
 
 entry(
@@ -93,7 +136,7 @@
         Tmax = (1500, 'K'),
     ),
     rank = 5,
-    shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""",
+    shortDesc = u"""see description above""",
 )
 
 entry(
@@ -108,7 +151,7 @@
         Tmax = (1500, 'K'),
     ),
     rank = 5,
-    shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""",
+    shortDesc = u"""see description above""",
 )
 
 entry(
@@ -123,7 +166,7 @@
         Tmax = (1500, 'K'),
     ),
     rank = 5,
-    shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""",
+    shortDesc = u"""see description above""",
 )
 
 entry(
@@ -138,7 +181,7 @@
         Tmax = (1500, 'K'),
     ),
     rank = 5,
-    shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""",
+    shortDesc = u"""see description above""",
 )
 
 entry(
@@ -153,7 +196,7 @@
         Tmax = (1500, 'K'),
     ),
     rank = 5,
-    shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""",
+    shortDesc = u"""see description above""",
 )
 
 entry(
@@ -168,7 +211,7 @@
         Tmax = (1500, 'K'),
     ),
     rank = 5,
-    shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""",
+    shortDesc = u"""see description above""",
 )
 
 entry(
@@ -183,7 +226,7 @@
         Tmax = (1500, 'K'),
     ),
     rank = 5,
-    shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""",
+    shortDesc = u"""see description above""",
 )
 
 entry(
@@ -198,7 +241,7 @@
         Tmax = (1500, 'K'),
     ),
     rank = 5,
-    shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""",
+    shortDesc = u"""see description above""",
 )
 
 entry(
@@ -213,7 +256,7 @@
         Tmax = (1500, 'K'),
     ),
     rank = 5,
-    shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""",
+    shortDesc = u"""see description above""",
 )
 
 entry(
@@ -228,7 +271,7 @@
         Tmax = (1500, 'K'),
     ),
     rank = 5,
-    shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""",
+    shortDesc = u"""see description above""",
 )
 
 entry(
@@ -243,6 +286,5 @@
         Tmax = (1500, 'K'),
     ),
     rank = 5,
-    shortDesc = u"""see references header of 1,2-Birad_to_alkene/rateLibrary.txt""",
+    shortDesc = u"""see description above""",
 )
-

From fe46728e90961b4e00ca9159efd50299fc28928e Mon Sep 17 00:00:00 2001
From: Max Liu <mjliu@mit.edu>
Date: Wed, 2 May 2018 00:45:08 -0400
Subject: [PATCH 38/38] Update RMG-database version number to 2.1.6

---
 meta.yaml | 2 +-
 setup.py  | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/meta.yaml b/meta.yaml
index 0a3be1fb09..128d4c40d8 100644
--- a/meta.yaml
+++ b/meta.yaml
@@ -1,7 +1,7 @@
 # For conda build
 package:
   name: rmgdatabase
-  version: "2.1.5"
+  version: "2.1.6"
 
 source:
   path: .
diff --git a/setup.py b/setup.py
index ec9cb83634..3a1fa46751 100644
--- a/setup.py
+++ b/setup.py
@@ -44,7 +44,7 @@
 
 # Initiate the build and/or installation
 setup(name='RMG-database',
-    version='2.1.5',
+    version='2.1.6',
     description='Reaction Mechanism Generator Database',
     author='William H. Green and the RMG Team',
     author_email='rmg_dev@mit.edu',