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Table A.1
RCCSD(T)-F12a and fit stationary points on the PES.
| Stationary point | Geometry | Energy/cm−1 | Energy/eV |
|---|---|---|---|
| Reactants | SH++ H2 | 0.0 | 0.0 |
| Minimum 1 | SH+− H2 | −950.2 | −0.1178 |
| TS12 | SH+ ⋅⋅ H2 | −579.5 | −0.0719 |
| Minimum 2 | SH+− H2 | −937.9 | −0.1163 |
| TS13 | SH+ ⋅⋅ H ⋅⋅ H | 4843.9 | 0.6006 |
| Minimum 3 | H2S+− H | 4766.5 | 0.5910 |
| Products | H2S++ H | 5422.3 | 0.6723 |
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