Table 3. Best-Estimated Relative Electronic Energies (Including Spin–Orbit) together with ZPE and Thermochemical Correctionsd.
| reactants | RW | TS | PW | products | |
|---|---|---|---|---|---|
| H2S + Cl | H2S···Cl | HS···HCl | HS + HCl | ||
| CBS+CV+DBOC+rel+fT+fQa | 0.00 | –41.89 | –0.05 | –56.79 | –46.25 |
| (3.28) | (0.06) | (0.01) | (0.00) | (2.10) | |
| anharm-ZPEb | 0.00 | 5.54 | –5.85 | –1.43 | –5.61 |
| harm-ZPEb | 0.00 | 5.86 | –5.27 | –1.55 | –5.86 |
| ΔH° – ΔH0° c | 0.00 | –2.78 | –3.44 | –0.58 | 0.94 |
a
Within parentheses, the SO corrections (at the CASSCF/aug-cc-pVTZ level) are given.
b
Relative ZPE corrections at the revDSD-PBEP86-D3(BJ)/jun-cc-pV(T+d)Z level.
c
Standard state: 1 atm, 298 K; at the revDSD-PBEP86-D3(BJ)/jun-cc-pV(T+d)Z level.
d
Values in kJ mol–1.