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Merge pull request #127 from alongd/FFCM-1
Added the FFCM-1 library (kinetic + thermo)
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,224 @@ | ||
| Ar | ||
| 1 Ar u0 p4 c0 | ||
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| He | ||
| 1 He u0 p1 c0 | ||
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| N2 | ||
| 1 N u0 p1 c0 {2,T} | ||
| 2 N u0 p1 c0 {1,T} | ||
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| H2 | ||
| 1 H u0 p0 c0 {2,S} | ||
| 2 H u0 p0 c0 {1,S} | ||
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| H | ||
| multiplicity 2 | ||
| 1 H u1 p0 c0 | ||
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| O | ||
| multiplicity 3 | ||
| 1 O u2 p2 c0 | ||
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| O2 | ||
| multiplicity 3 | ||
| 1 O u1 p2 c0 {2,S} | ||
| 2 O u1 p2 c0 {1,S} | ||
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| OH | ||
| multiplicity 2 | ||
| 1 O u1 p2 c0 {2,S} | ||
| 2 H u0 p0 c0 {1,S} | ||
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| H2O | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 H u0 p0 c0 {1,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
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| HO2 | ||
| multiplicity 2 | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 O u1 p2 c0 {1,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
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| H2O2 | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 O u0 p2 c0 {1,S} {4,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {2,S} | ||
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| CO | ||
| 1 C u0 p1 c-1 {2,T} | ||
| 2 O u0 p1 c+1 {1,T} | ||
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| CO2 | ||
| 1 C u0 p0 c0 {2,D} {3,D} | ||
| 2 O u0 p2 c0 {1,D} | ||
| 3 O u0 p2 c0 {1,D} | ||
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| C | ||
| multiplicity 5 | ||
| 1 C u4 p0 c0 | ||
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| CH | ||
| multiplicity 4 | ||
| 1 C u3 p0 c0 {2,S} | ||
| 2 H u0 p0 c0 {1,S} | ||
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| CH2 | ||
| multiplicity 3 | ||
| 1 C u2 p0 c0 {2,S} {3,S} | ||
| 2 H u0 p0 c0 {1,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
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| CH2(S) | ||
| 1 C u0 p1 c0 {2,S} {3,S} | ||
| 2 H u0 p0 c0 {1,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
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| 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} | ||
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| CH4 | ||
| 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} | ||
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| HCO | ||
| multiplicity 2 | ||
| 1 C u1 p0 c0 {2,D} {3,S} | ||
| 2 O u0 p2 c0 {1,D} | ||
| 3 H u0 p0 c0 {1,S} | ||
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| CH2O | ||
| 1 C u0 p0 c0 {2,D} {3,S} {4,S} | ||
| 2 O u0 p2 c0 {1,D} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
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| CH2OH | ||
| multiplicity 2 | ||
| 1 C u1 p0 c0 {2,S} {3,S} {4,S} | ||
| 2 O u0 p2 c0 {1,S} {5,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 H u0 p0 c0 {2,S} | ||
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| CH3O | ||
| multiplicity 2 | ||
| 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} | ||
| 2 O u1 p2 c0 {1,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 H u0 p0 c0 {1,S} | ||
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| CH3OH | ||
| 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} | ||
| 2 O u0 p2 c0 {1,S} {6,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 H u0 p0 c0 {1,S} | ||
| 6 H u0 p0 c0 {2,S} | ||
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| C2H | ||
| multiplicity 2 | ||
| 1 C u1 p0 c0 {2,T} | ||
| 2 C u0 p0 c0 {1,T} {3,S} | ||
| 3 H u0 p0 c0 {2,S} | ||
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| C2H2 | ||
| 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} | ||
| 4 H u0 p0 c0 {2,S} | ||
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| 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} | ||
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| 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} | ||
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| C2H5 | ||
| multiplicity 2 | ||
| 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} | ||
| 2 C u1 p0 c0 {1,S} {6,S} {7,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 H u0 p0 c0 {1,S} | ||
| 6 H u0 p0 c0 {2,S} | ||
| 7 H u0 p0 c0 {2,S} | ||
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| C2H6 | ||
| 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 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 H u0 p0 c0 {1,S} | ||
| 6 H u0 p0 c0 {2,S} | ||
| 7 H u0 p0 c0 {2,S} | ||
| 8 H u0 p0 c0 {2,S} | ||
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| HCCO | ||
| multiplicity 2 | ||
| 1 C u0 p0 c0 {2,T} {4,S} | ||
| 2 C u0 p0 c0 {1,T} {3,S} | ||
| 3 O u1 p2 c0 {2,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
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| CH2CO | ||
| 1 C u0 p0 c0 {2,D} {3,S} {4,S} | ||
| 2 C u0 p0 c0 {1,D} {5,D} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 O u0 p2 c0 {2,D} | ||
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| CH2CHO | ||
| multiplicity 2 | ||
| 1 C u0 p0 c0 {2,D} {4,S} {5,S} | ||
| 2 C u0 p0 c0 {1,D} {3,S} {6,S} | ||
| 3 O u1 p2 c0 {2,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 H u0 p0 c0 {1,S} | ||
| 6 H u0 p0 c0 {2,S} | ||
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| CH3CHO | ||
| 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} | ||
| 2 C u0 p0 c0 {1,S} {6,D} {7,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 H u0 p0 c0 {1,S} | ||
| 6 O u0 p2 c0 {2,D} | ||
| 7 H u0 p0 c0 {2,S} | ||
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| CH3CO | ||
| multiplicity 2 | ||
| 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} | ||
| 2 C u1 p0 c0 {1,S} {6,D} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 H u0 p0 c0 {1,S} | ||
| 6 O u0 p2 c0 {2,D} | ||
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| H2CC | ||
| multiplicity 3 | ||
| 1 C u0 p0 c0 {2,D} {3,S} {4,S} | ||
| 2 C u2 p0 c0 {1,D} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
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