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added kinetics libraries for a variety of metals from cathub
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davidfarinajr committed Jul 14, 2021
1 parent c06a3b2 commit 8a38965
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419 changes: 419 additions & 0 deletions input/kinetics/libraries/Surface/cathub/Ag/dictionary.txt

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1,761 changes: 1,761 additions & 0 deletions input/kinetics/libraries/Surface/cathub/Ag/reactions.py

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225 changes: 225 additions & 0 deletions input/kinetics/libraries/Surface/cathub/Au/dictionary.txt
Original file line number Diff line number Diff line change
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HX
1 X u0 p0 c0 {2,S}
2 H u0 p0 c0 {1,S}

NX
1 N u0 p1 c0 {2,T}
2 X u0 p0 c0 {1,T}

X
1 X u0 p0 c0

NHX
1 N u0 p1 c0 {2,D} {3,S}
2 X u0 p0 c0 {1,D}
3 H u0 p0 c0 {1,S}

NH2X
1 N u0 p1 c0 {2,S} {3,S} {4,S}
2 X u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}

NH3X
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}
5 X u0 p0 c0

N2
1 N u0 p1 c0 {2,T}
2 N u0 p1 c0 {1,T}

H
multiplicity 2
1 H u1 p0 c0

CHX
1 C u0 p0 c0 {2,T} {3,S}
2 X u0 p0 c0 {1,T}
3 H u0 p0 c0 {1,S}

CX
1 C u0 p0 c0 {2,Q}
2 X u0 p0 c0 {1,Q}

CH2CH2X
1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S}
3 X u0 p0 c0 {1,S}
4 X u0 p0 c0 {2,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}

CCH3X
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 {1,S} {6,T}
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,T}

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}

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}

OCHX
1 C u0 p0 c0 {2,S} {3,D} {4,S}
2 O u0 p2 c0 {1,S} {5,S}
3 X u0 p0 c0 {1,D}
4 H u0 p0 c0 {1,S}
5 X u0 p0 c0 {2,S}

OX
1 O u0 p2 c0 {2,D}
2 X u0 p0 c0 {1,D}

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}

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}

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}

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}

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}

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}

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}

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}

COX
1 C u0 p0 c0 {2,D} {3,D}
2 X u0 p0 c0 {1,D}
3 O u0 p2 c0 {1,D}

CO2
1 C u0 p0 c0 {2,D} {3,D}
2 O u0 p2 c0 {1,D}
3 O u0 p2 c0 {1,D}

OHX
1 O u0 p2 c0 {2,S} {3,S}
2 X u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}

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}

NO
multiplicity 2
1 N u1 p1 c0 {2,D}
2 O u0 p2 c0 {1,D}

NOX
1 N u0 p1 c0 {2,S} {3,D}
2 X u0 p0 c0 {1,S}
3 O u0 p2 c0 {1,D}

CO
1 C u0 p1 c-1 {2,T}
2 O u0 p1 c+1 {1,T}

H2O
1 O u0 p2 c0 {2,S} {3,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}

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

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}

H2
1 H u0 p0 c0 {2,S}
2 H u0 p0 c0 {1,S}

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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