Table A.1
Equilibrium geometries and energies of trans-HCSSH and cis-HCSSH are reported.
| Basis set | Energy (Hartree) | C=S (Å) | C–S (Å) | S–H (Å) | C–H (Å) | ∠a S = C–S (°) | ∠ C–S–H (°) | ∠ H–C=S (°) |
|---|---|---|---|---|---|---|---|---|
| trans-HCSSH | ||||||||
| cc-pVTZ | −834.692586 | 1.6259 | 1.7412 | 1.3418 | 1.0896 | 128.27 | 95.49 | 110.23 |
| cc-pVQZ | −834.739631 | 1.6223 | 1.7352 | 1.3421 | 1.0891 | 128.09 | 95.61 | 110.43 |
| cc-pV5Z | −834.754180 | 1.6212 | 1.7332 | 1.3420 | 1.0891 | 128.04 | 95.64 | 110.50 |
| CBSb | −834.767911 | 1.6201 | 1.7314 | 1.3420 | 1.0891 | 127.98 | 95.66 | 110.54 |
| cc-pwCVQZ(fc) | −834.743529 | 1.6214 | 1.7341 | 1.3415 | 1.0891 | 128.09 | 95.61 | 110.44 |
| cc-pwCVQZ(ae) | −835.433398 | 1.6173 | 1.7297 | 1.3394 | 1.0877 | 128.11 | 95.61 | 110.44 |
| CBS+CVc | −835.457780 | 1.6161 | 1.7270 | 1.3398 | 1.0877 | 127.99 | 95.66 | 110.54 |
| cis-HCSSH | ||||||||
| cc-pVTZ | −834.690500 | 1.6247 | 1.7454 | 1.3412 | 1.0881 | 123.75 | 96.59 | 114.16 |
| cc-pVQZ | −834.737690 | 1.6211 | 1.7391 | 1.3413 | 1.0877 | 123.58 | 96.79 | 114.33 |
| cc-pV5Z | −834.752258 | 1.6200 | 1.7370 | 1.3412 | 1.0877 | 123.52 | 96.83 | 114.39 |
| CBSb | −834.765988 | 1.6189 | 1.7352 | 1.3411 | 1.0877 | 123.46 | 96.86 | 114.45 |
| cc-pwCVQZ(fc) | −834.741583 | 1.6202 | 1.7380 | 1.3407 | 1.0877 | 123.56 | 96.80 | 114.34 |
| cc-pwCVQZ(ae) | −835.431447 | 1.6161 | 1.7336 | 1.3385 | 1.0862 | 123.55 | 96.82 | 114.37 |
| CBS+CVc | −835.455852 | 1.6149 | 1.7309 | 1.3389 | 1.0862 | 123.45 | 96.88 | 114.48 |
Notes. All the values were computed at the CCSD(T) level of theory. (a) Bond angle in degree. (b) CBS extrapolation using the additivity assumption shown in Eq. (A.1) without core-valence correction, Δ ECV. (c) Final best estimated values, calculated using the complete additivity assumption shown in Eq. (A.1).
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