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Table 2
Relative energies including ZPVE for the stationary points located for the reaction between HCS+ and OH calculated at different levels of theory (in kcal mol−1).
| B2PLYPD3/aug-cc-pVTZ | CCSD(T)-F12b/cc-pVTZ-F12 | CCSD(T)/(T+d)Z* | CCSD(T)/(Q+d)Z* | CCSD(T)/(5+d)Z* | CCSD(T)/CBS | E(comp) | |
|---|---|---|---|---|---|---|---|
| HCS+(1A′) + OH(2Π) | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 |
| HOCS+(1A′) + H(2S) | −15.6 | −13.3 | −11.5 | −12.6 | −12.8 | −12.9 | −13.3 |
| HSCO+(1A′) + H(2S) | −19.8 | −18.1 | −16.6 | −17.6 | −17.8 | −17.8 | −18.0 |
| C1 (2A″) | −11.7 | −11.1 | −11.2 | −11.1 | −11.0 | −11.0 | −11.0 |
| C2(2A″) | −9.0 | −8.7 | −8.7 | −8.7 | −8.7 | −8.7 | −8.8 |
| I1 (2A′) | −60.5 | −63.3 | −56.2 | −57.0 | −57.1 | −57.1 | −57.2 |
| I2 (2A′) | −13.7 | −16.5 | −13.9 | −15.6 | −16.2 | −16.4 | −16.5 |
| I3 (2A′) | −40.7 | −38.1 | −36.4 | −37.7 | −38.0 | −38.0 | −38.1 |
| TS1 (2A) | −4.8 | −3.0 | −2.8 | −2.8 | −2.8 | −2.7 | −2.7 |
| TS2 (2A) | −0.7 | −1.2 | −0.2 | −0.7 | −0.8 | −0.9 | −0.9 |
| TS3 (2A) | −8.2 | −7.9 | −8.0 | −7.9 | −7.9 | −7.9 | −8.0 |
| TS4 (2A′) | −10.9 | −7.7 | −5.8 | −6.9 | −7.2 | −7.3 | −7.6 |
| TS5 (2A′) | −14.9 | −12.5 | −10.7 | −11.9 | −12.2 | −12.3 | −12.6 |
| TS6 (2A′) | −14.7 | −11.6 | −9.6 | −10.9 | −11.2 | −11.3 | −11.7 |
| TS7 (2A′) | −9.0 | −3.7 | −2.1 | −3.1 | −3.4 | −3.4 | −3.5 |
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