Table 8. Heavy Atom Distances in Å for Small Sulfur Containing Dimers: Deviations in Comparison to MP2-CP/G3large.
| dimer | MP2-CPa | MP2a | B3LYPb | B3LYPc | PBEc | PM6 | PDDG | MIO | 3OB |
|---|---|---|---|---|---|---|---|---|---|
| (H2S)2 | 4.180 | –0.066 | +0.007 | –0.004 | –0.163 | –0.098 | –0.275 | –0.372 | –0.329 |
| HS-H–SH– | 3.484 | –0.056 | –0.114 | –0.050 | –0.131 | –0.255 | –0.289 | –0.301 | –0.330 |
| [H2S–H–SH2]+ | 3.450 | –0.044 | –0.076 | –0.084 | –0.078 | –0.234 | –0.297 | –0.205 | –0.243 |
| HS-H–OH2 | 3.595 | –0.069 | –0.176 | –0.103 | –0.172 | –0.866 | –0.224 | –0.394 | –0.280 |
| HO-H–SH2 | 3.533 | –0.054 | +0.028 | –0.036 | –0.120 | –0.043 | –0.318 | –0.085 | |
| HO-H–SH– | 3.245 | –0.034 | +0.007 | –0.009 | –0.063 | –0.285 | –0.060 | –0.189 | –0.117 |
| [H2O–H–SH2]+ | 2.929 | –0.018 | –0.007 | –0.054 | –0.047 | –0.388 | 0.055 | –0.126 | +0.086 |
| HS-H–NH3 | 3.620 | –0.057 | –0.217 | –0.129 | –0.238 | –0.223 | 0.253 | –0.268 | –0.248 |
| H2N–H–SH– | 3.533 | –0.040 | +0.007 | +0.015 | –0.060 | –0.444 | –0.379 | –0.246 | –0.227 |
| [H3N–H–SH2]+ | 3.290 | –0.024 | –0.007 | –0.026 | –0.081 | –0.187 | 0.011 | –0.178 | –0.366 |
| MAD | 0.046 | 0.065 | 0.051 | 0.115 | 0.331 | 0.189 | 0.260 | 0.231 | |
| MAX | 0.069 | 0.217 | 0.129 | 0.238 | 0.866 | 0.379 | 0.394 | 0.366 |
a
Basis set is G3large. CP: counterpoise corrected calculation.
b
Basis set is 6-31G(d); this method is used within G3B3 for the geometry optimization.
c
Basis set is 6-31+G(d,p).