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added Alon's oxyCH kinetics lib to furan_derivates branch
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Original file line number | Diff line number | Diff line change |
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@@ -0,0 +1,60 @@ | ||
H | ||
multiplicity 2 | ||
1 H u1 p0 c0 | ||
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||
H2 | ||
1 H u0 p0 c0 {2,S} | ||
2 H u0 p0 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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||
CO | ||
1 C u0 p1 c-1 {2,T} | ||
2 O u0 p1 c+1 {1,T} | ||
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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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||
CO2 | ||
1 O u0 p2 c0 {2,D} | ||
2 C u0 p0 c0 {1,D} {3,D} | ||
3 O u0 p2 c0 {2,D} | ||
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||
HOCO | ||
multiplicity 2 | ||
1 O u0 p2 c0 {2,S} {4,S} | ||
2 C u1 p0 c0 {1,S} {3,D} | ||
3 O u0 p2 c0 {2,D} | ||
4 H u0 p0 c0 {1,S} | ||
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OCHO | ||
multiplicity 2 | ||
1 O u1 p2 c0 {2,S} | ||
2 C u0 p0 c0 {1,S} {3,D} {4,S} | ||
3 O u0 p2 c0 {2,D} | ||
4 H u0 p0 c0 {2,S} | ||
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||
HOCHO | ||
1 O u0 p2 c0 {2,S} {4,S} | ||
2 C u0 p0 c0 {1,S} {3,D} {5,S} | ||
3 O u0 p2 c0 {2,D} | ||
4 H u0 p0 c0 {1,S} | ||
5 H u0 p0 c0 {2,S} | ||
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||
HOCOH | ||
1 O u0 p1 c+1 {3,D} {4,S} | ||
2 O u0 p2 c0 {3,S} {5,S} | ||
3 C u0 p1 c-1 {1,D} {2,S} | ||
4 H u0 p0 c0 {1,S} | ||
5 H u0 p0 c0 {2,S} |
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