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added kinetics libraries for a variety of metals from cathub
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input/kinetics/libraries/Surface/cathub/Ag/dictionary.txt
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input/kinetics/libraries/Surface/cathub/Ag/reactions.py
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input/kinetics/libraries/Surface/cathub/Au/dictionary.txt
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| X | ||
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| NH3X | ||
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| 1 N u0 p1 c0 {2,T} | ||
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| CX | ||
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| CH2CH2X | ||
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| CCH3X | ||
| 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} | ||
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| 5 H u0 p0 c0 {1,S} | ||
| 6 X u0 p0 c0 {2,T} | ||
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| CH2X | ||
| 1 C u0 p0 c0 {2,D} {3,S} {4,S} | ||
| 2 X u0 p0 c0 {1,D} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
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| CCHX | ||
| 1 C u0 p0 c0 {2,S} {3,D} {4,S} | ||
| 2 C u0 p0 c0 {1,S} {5,T} | ||
| 3 X u0 p0 c0 {1,D} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 X u0 p0 c0 {2,T} | ||
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| OCHX | ||
| 1 C u0 p0 c0 {2,S} {3,D} {4,S} | ||
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| 3 X u0 p0 c0 {1,D} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 X u0 p0 c0 {2,S} | ||
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| OX | ||
| 1 O u0 p2 c0 {2,D} | ||
| 2 X u0 p0 c0 {1,D} | ||
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| CH3X | ||
| 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} | ||
| 2 X 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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| CCH2X | ||
| 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} | ||
| 2 C u0 p0 c0 {1,S} {6,T} | ||
| 3 X u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 H u0 p0 c0 {1,S} | ||
| 6 X u0 p0 c0 {2,T} | ||
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| CHCH2X | ||
| 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 X u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 H u0 p0 c0 {1,S} | ||
| 6 X u0 p0 c0 {2,D} | ||
| 7 H u0 p0 c0 {2,S} | ||
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| CH2CH3X | ||
| 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 X 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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| CH3CH3 | ||
| 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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| CH3CH2CH3 | ||
| 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} | ||
| 2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} | ||
| 3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,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 {2,S} | ||
| 9 H u0 p0 c0 {3,S} | ||
| 10 H u0 p0 c0 {3,S} | ||
| 11 H u0 p0 c0 {3,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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| CHCH3X | ||
| 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 X u0 p0 c0 {2,D} | ||
| 7 H u0 p0 c0 {2,S} | ||
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| COX | ||
| 1 C u0 p0 c0 {2,D} {3,D} | ||
| 2 X u0 p0 c0 {1,D} | ||
| 3 O u0 p2 c0 {1,D} | ||
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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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| OHX | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 X u0 p0 c0 {1,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
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| NH3 | ||
| 1 N u0 p1 c0 {2,S} {3,S} {4,S} | ||
| 2 H u0 p0 c0 {1,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
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| NO | ||
| multiplicity 2 | ||
| 1 N u1 p1 c0 {2,D} | ||
| 2 O u0 p2 c0 {1,D} | ||
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| NOX | ||
| 1 N u0 p1 c0 {2,S} {3,D} | ||
| 2 X u0 p0 c0 {1,S} | ||
| 3 O u0 p2 c0 {1,D} | ||
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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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| 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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| H2OX | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 H u0 p0 c0 {1,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 X u0 p0 c0 | ||
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| CCX | ||
| 1 X u0 p0 c0 {2,T} | ||
| 2 C u0 p0 c0 {1,T} {3,S} | ||
| 3 C u0 p0 c0 {2,S} {4,T} | ||
| 4 X u0 p0 c0 {3,T} | ||
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| H2 | ||
| 1 H u0 p0 c0 {2,S} | ||
| 2 H u0 p0 c0 {1,S} | ||
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| CHCHX | ||
| 1 C u0 p0 c0 {2,S} {3,D} {5,S} | ||
| 2 C u0 p0 c0 {1,S} {4,D} {6,S} | ||
| 3 X u0 p0 c0 {1,D} | ||
| 4 X u0 p0 c0 {2,D} | ||
| 5 H u0 p0 c0 {1,S} | ||
| 6 H u0 p0 c0 {2,S} | ||
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