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Merge pull request #116 from ReactionMechanismGenerator/Aromatic_libraries
Aromatic libraries
2 parents c977503 + dc69f5d commit 4748b00

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‎input/kinetics/libraries/Chernov/dictionary.txt‎

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‎input/kinetics/libraries/Chernov/reactions.py‎

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‎input/kinetics/libraries/Narayanaswamy/dictionary.txt‎

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‎input/kinetics/libraries/Narayanaswamy/reactions.py‎

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‎input/kinetics/libraries/fascella/dictionary.txt‎

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C9H9c4
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multiplicity 2
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1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S}
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2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S}
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3 C u0 p0 c0 {2,S} {4,D} {14,S}
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4 C u0 p0 c0 {1,S} {3,D} {15,S}
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5 C u1 p0 c0 {1,S} {8,S} {12,S}
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6 C u0 p0 c0 {2,S} {7,D} {13,S}
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7 C u0 p0 c0 {6,D} {9,S} {16,S}
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8 C u0 p0 c0 {5,S} {9,D} {18,S}
11+
9 C u0 p0 c0 {7,S} {8,D} {17,S}
12+
10 H u0 p0 c0 {1,S}
13+
11 H u0 p0 c0 {2,S}
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12 H u0 p0 c0 {5,S}
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13 H u0 p0 c0 {6,S}
16+
14 H u0 p0 c0 {3,S}
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15 H u0 p0 c0 {4,S}
18+
16 H u0 p0 c0 {7,S}
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17 H u0 p0 c0 {9,S}
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18 H u0 p0 c0 {8,S}
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ethyne
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1 C u0 p0 c0 {2,T} {3,S}
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2 C u0 p0 c0 {1,T} {4,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {2,S}
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C9H91
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multiplicity 2
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1 C u0 p0 c0 {2,S} {3,S} {8,S} {10,S}
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2 C u0 p0 c0 {1,S} {5,D} {11,S}
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3 C u0 p0 c0 {1,S} {4,D} {12,S}
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4 C u0 p0 c0 {3,D} {6,S} {13,S}
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5 C u0 p0 c0 {2,D} {7,S} {16,S}
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6 C u0 p0 c0 {4,S} {7,D} {14,S}
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7 C u0 p0 c0 {5,S} {6,D} {15,S}
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8 C u0 p0 c0 {1,S} {9,D} {17,S}
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9 C u1 p0 c0 {8,D} {18,S}
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10 H u0 p0 c0 {1,S}
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11 H u0 p0 c0 {2,S}
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12 H u0 p0 c0 {3,S}
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13 H u0 p0 c0 {4,S}
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14 H u0 p0 c0 {6,S}
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15 H u0 p0 c0 {7,S}
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16 H u0 p0 c0 {5,S}
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17 H u0 p0 c0 {8,S}
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18 H u0 p0 c0 {9,S}
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H
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multiplicity 2
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1 H u1 p0 c0
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cC5H5
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multiplicity 2
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1 C u1 p0 c0 {2,S} {3,S} {6,S}
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2 C u0 p0 c0 {1,S} {4,D} {7,S}
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3 C u0 p0 c0 {1,S} {5,D} {8,S}
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4 C u0 p0 c0 {2,D} {5,S} {9,S}
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5 C u0 p0 c0 {3,D} {4,S} {10,S}
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6 H u0 p0 c0 {1,S}
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7 H u0 p0 c0 {2,S}
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8 H u0 p0 c0 {3,S}
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9 H u0 p0 c0 {4,S}
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10 H u0 p0 c0 {5,S}
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cC7H7
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multiplicity 2
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1 C u1 p0 c0 {2,S} {3,S} {8,S}
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2 C u0 p0 c0 {1,S} {4,D} {9,S}
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3 C u0 p0 c0 {1,S} {5,D} {10,S}
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4 C u0 p0 c0 {2,D} {6,S} {11,S}
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5 C u0 p0 c0 {3,D} {7,S} {12,S}
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6 C u0 p0 c0 {4,S} {7,D} {13,S}
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7 C u0 p0 c0 {5,S} {6,D} {14,S}
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8 H u0 p0 c0 {1,S}
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9 H u0 p0 c0 {2,S}
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10 H u0 p0 c0 {3,S}
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11 H u0 p0 c0 {4,S}
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12 H u0 p0 c0 {5,S}
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13 H u0 p0 c0 {6,S}
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14 H u0 p0 c0 {7,S}
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C9H9c5_T
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multiplicity 2
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1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S}
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2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S}
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3 C u1 p0 c0 {1,S} {2,S} {7,S}
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4 C u0 p0 c0 {1,S} {6,D} {14,S}
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5 C u0 p0 c0 {1,S} {8,D} {13,S}
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6 C u0 p0 c0 {2,S} {4,D} {15,S}
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7 C u0 p0 c0 {3,S} {9,D} {16,S}
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8 C u0 p0 c0 {5,D} {9,S} {18,S}
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9 C u0 p0 c0 {7,D} {8,S} {17,S}
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10 H u0 p0 c0 {1,S}
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11 H u0 p0 c0 {2,S}
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12 H u0 p0 c0 {2,S}
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13 H u0 p0 c0 {5,S}
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14 H u0 p0 c0 {4,S}
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15 H u0 p0 c0 {6,S}
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16 H u0 p0 c0 {7,S}
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17 H u0 p0 c0 {9,S}
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18 H u0 p0 c0 {8,S}
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C7H7c4
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multiplicity 2
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1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S}
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2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S}
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3 C u0 p0 c0 {1,S} {4,D} {12,S}
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4 C u0 p0 c0 {2,S} {3,D} {13,S}
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5 C u0 p0 c0 {1,S} {7,D} {10,S}
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6 C u1 p0 c0 {2,S} {7,S} {11,S}
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7 C u0 p0 c0 {5,D} {6,S} {14,S}
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8 H u0 p0 c0 {1,S}
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9 H u0 p0 c0 {2,S}
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10 H u0 p0 c0 {5,S}
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11 H u0 p0 c0 {6,S}
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12 H u0 p0 c0 {3,S}
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13 H u0 p0 c0 {4,S}
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14 H u0 p0 c0 {7,S}
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C9H9c5
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multiplicity 2
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1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S}
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2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S}
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3 C u0 p0 c0 {2,S} {8,D} {12,S}
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4 C u0 p0 c0 {1,S} {9,D} {13,S}
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5 C u0 p0 c0 {1,S} {7,D} {14,S}
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6 C u1 p0 c0 {2,S} {7,S} {15,S}
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7 C u0 p0 c0 {5,D} {6,S} {18,S}
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8 C u0 p0 c0 {3,D} {9,S} {16,S}
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9 C u0 p0 c0 {4,D} {8,S} {17,S}
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10 H u0 p0 c0 {1,S}
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11 H u0 p0 c0 {2,S}
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12 H u0 p0 c0 {3,S}
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13 H u0 p0 c0 {4,S}
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14 H u0 p0 c0 {5,S}
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15 H u0 p0 c0 {6,S}
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16 H u0 p0 c0 {8,S}
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17 H u0 p0 c0 {9,S}
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18 H u0 p0 c0 {7,S}
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indene
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1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
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2 C u0 p0 c0 {1,S} {3,B} {5,B}
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3 C u0 p0 c0 {2,B} {6,S} {7,B}
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4 C u0 p0 c0 {1,S} {6,D} {12,S}
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5 C u0 p0 c0 {2,B} {8,B} {13,S}
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6 C u0 p0 c0 {3,S} {4,D} {14,S}
149+
7 C u0 p0 c0 {3,B} {9,B} {15,S}
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8 C u0 p0 c0 {5,B} {9,B} {16,S}
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9 C u0 p0 c0 {7,B} {8,B} {17,S}
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10 H u0 p0 c0 {1,S}
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11 H u0 p0 c0 {1,S}
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12 H u0 p0 c0 {4,S}
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13 H u0 p0 c0 {5,S}
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14 H u0 p0 c0 {6,S}
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15 H u0 p0 c0 {7,S}
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16 H u0 p0 c0 {8,S}
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17 H u0 p0 c0 {9,S}
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C7H71
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multiplicity 2
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1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S}
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2 C u0 p0 c0 {1,S} {4,D} {9,S}
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3 C u0 p0 c0 {1,S} {5,D} {10,S}
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4 C u0 p0 c0 {2,D} {5,S} {11,S}
167+
5 C u0 p0 c0 {3,D} {4,S} {12,S}
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6 C u0 p0 c0 {1,S} {7,D} {13,S}
169+
7 C u1 p0 c0 {6,D} {14,S}
170+
8 H u0 p0 c0 {1,S}
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9 H u0 p0 c0 {2,S}
172+
10 H u0 p0 c0 {3,S}
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11 H u0 p0 c0 {4,S}
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12 H u0 p0 c0 {5,S}
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13 H u0 p0 c0 {6,S}
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14 H u0 p0 c0 {7,S}
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178+
cC9H9
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multiplicity 2
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1 C u1 p0 c0 {2,S} {3,S} {10,S}
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2 C u0 p0 c0 {1,S} {4,D} {11,S}
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3 C u0 p0 c0 {1,S} {5,D} {12,S}
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4 C u0 p0 c0 {2,D} {6,S} {13,S}
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5 C u0 p0 c0 {3,D} {9,S} {14,S}
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6 C u0 p0 c0 {4,S} {7,D} {15,S}
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7 C u0 p0 c0 {6,D} {8,S} {16,S}
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8 C u0 p0 c0 {7,S} {9,D} {17,S}
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9 C u0 p0 c0 {5,S} {8,D} {18,S}
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10 H u0 p0 c0 {1,S}
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11 H u0 p0 c0 {2,S}
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12 H u0 p0 c0 {3,S}
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13 H u0 p0 c0 {4,S}
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14 H u0 p0 c0 {5,S}
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15 H u0 p0 c0 {6,S}
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16 H u0 p0 c0 {7,S}
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17 H u0 p0 c0 {8,S}
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18 H u0 p0 c0 {9,S}
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‎input/kinetics/libraries/fascella/reactions.py‎

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#!/usr/bin/env python
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# encoding: utf-8
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name = "fascella"
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shortDesc = u"All calculations were performed both at the G2MP2* levels of theory. The rate coefficients of the backward reactions were determined through thermodynamic consistence."
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longDesc = u"""
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Kinetics from:
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The Peculiar Kinetics of the Reaction between Acetylene and the Cyclopentadienyl Radical
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Simone Fascella, Carlo Cavallotti,* Renato Rota,* and Sergio Carra`
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Politecnico di Milano, Dipartimento di Chimica, Materiali e Ingegneria Chimica G. Natta / CIIRCO
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J. Phys. Chem. A 2005, 109, 7546-7557
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a Kinetic parameters are reported in units consistent with kcal, s, mol, and cm.
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"""
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entry(
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index = 1,
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label = "cC5H5 + ethyne <=> C7H71",
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degeneracy = 1,
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kinetics = Arrhenius(A=(3.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(13.3, 'kcal/mol'), T0=(1, 'K')),
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longDesc =
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u"""
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/C7H71 = cC5H5 + ethyne 4.20E+15 -1 19.5 0.0 0.0 0.0
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""",
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)
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entry(
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index = 2,
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label = "C7H71 <=> C7H7c4",
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degeneracy = 1,
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kinetics = Arrhenius(A=(3.1e+12, 's^-1'), n=0, Ea=(13.2, 'kcal/mol'), T0=(1, 'K')),
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longDesc =
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u"""
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/cC7H7c4 = C7H71 1.60E+13 0 28.7 0.0 0.0 0.0
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""",
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)
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entry(
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index = 3,
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label = "C7H7c4 <=> cC7H7",
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degeneracy = 1,
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kinetics = Arrhenius(A=(1.4e+13, 's^-1'), n=0, Ea=(26.6, 'kcal/mol'), T0=(1, 'K')),
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longDesc =
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u"""
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/cC7H7 = C7H7c4 2.70E+13 0 52.9 0.0 0.0 0.0
46+
""",
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)
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entry(
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index = 4,
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label = "cC7H7 + ethyne <=> C9H91",
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degeneracy = 1,
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kinetics = Arrhenius(A=(1.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(20.1, 'kcal/mol'), T0=(1, 'K')),
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longDesc =
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u"""
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/C9H91 = cC7H7 + ethyne 7.50E+15 -1 20.1 0.0 0.0 0.0
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""",
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)
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entry(
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index = 5,
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label = "C9H91 <=> C9H9c4",
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degeneracy = 1,
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kinetics = Arrhenius(A=(6.7e+12, 's^-1'), n=0, Ea=(17.1, 'kcal/mol'), T0=(1, 'K')),
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longDesc =
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u"""
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/C9H9c4 = C9H91 1.80E+13 0 31.9 0.0 0.0 0.0
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""",
69+
)
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entry(
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index = 6,
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label = "C9H9c4 <=> cC9H9",
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degeneracy = 1,
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kinetics = Arrhenius(A=(1.3e+13, 's^-1'), n=0, Ea=(23.5, 'kcal/mol'), T0=(1, 'K')),
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longDesc =
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u"""
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/cC9H9 = C9H9c4 2.40E+11 0 25.6 0.0 0.0 0.0
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""",
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)
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entry(
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index = 7,
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label = "cC9H9 <=> C9H9c5",
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degeneracy = 1,
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kinetics = Arrhenius(A=(1.1e+11, 's^-1'), n=0, Ea=(26.8, 'kcal/mol'), T0=(1, 'K')),
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longDesc =
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u"""
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/C9H9c5 = cC9H9 7.70E+12 0 40.5 0.0 0.0 0.0
90+
""",
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)
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entry(
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index = 8,
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label = "C9H9c5 <=> C9H9c5_T",
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degeneracy = 1,
97+
kinetics = Arrhenius(A=(5.9e+12, 's^-1'), n=0, Ea=(33.6, 'kcal/mol'), T0=(1, 'K')),
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longDesc =
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u"""
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/C9H9c5_T = C9H9c5 4.10E+12 0 47.8 0.0 0.0 0.0
101+
""",
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)
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entry(
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index = 9,
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label = "C9H9c5_T <=> indene + H",
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degeneracy = 1,
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kinetics = Arrhenius(A=(4.5e+12, 's^-1'), n=0, Ea=(23.7, 'kcal/mol'), T0=(1, 'K')),
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longDesc =
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u"""
111+
/indene + H = C9H9c5_T 5.50E+12 0 11.6 0.0 0.0 0.0
112+
""",
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)
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