Molecule | ΔE CIS TD B3LYP | ΔE CIS COSMO | ΔE exp. |
---|---|---|---|
H2S | 6.2, 6.7 | 6.4, 6.9 | 6.4, 6.7 |
5.9, 5.9 | |||
SH- | 4.6 | 5.6 | |
3.9 | |||
SH-···6H2O | 5.6 | 5.8 | 5.4 |
4.3 | |||
S22- | 1.9 | 3.3 | |
S22-···4H2O | 2.4 | 3.37 (0.023) | 3.5 |
3.56 (0.025) | |||
4.94 (0.060) | |||
S32- | 2.4 | 3.2 | |
S32-···4H2O | 2.8 | 3.22 (0.064) | 3.0 |
4.23 (0.053) | |||
S42- | 3.0 | 3.6 | |
S42-···4H2O | 3.4 | 3.75a(0.027) | 3.4 |
1.9 | |||
3.80 (0.006) | |||
4.54 (0.027) | |||
S42-··· 22H2Ob | 3.6 | - | |
S4H- | 3.4 | 3.7 | |
S4H-···4H20 | 3.7 | 3.8 | |
S52- | 3.17 | 3.55 | 3.3 |
S62- | 3.25 | 3.54 | - |
S2H2 | 5.4 | 5.4 | 5.0 |
S3H2 | 5.2 | 4.5 | |
4.2 | |||
S4H2 | 5.2 | 4.2 | |
S5H2 | 5.1 | 4.1 |