All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value ("Res. - Ref."; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| oTPSS | oTPSS-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 170.91 | 3.1107 | 171.39 | 3.5907 |
| 2 | 199.84 | 6.4391 | 200.27 | 6.8711 |
| 3 | 217.73 | 8.0301 | 218.19 | 8.4851 |
| 4 | 229.21 | 9.5089 | 229.68 | 9.9839 |
| 5 | 212.36 | 0.4594 | 212.46 | 0.5594 |
| 6 | 172.93 | 1.3307 | 172.98 | 1.3847 |
| 7 | 160.83 | 3.4299 | 161.21 | 3.8079 |
| 8 | 159.28 | 2.4816 | 159.58 | 2.7766 |
| 9 | 193.16 | 0.4643 | 193.81 | 1.1123 |
| 10 | 175.82 | 1.6191 | 176.16 | 1.9591 |
| 11 | 139.77 | 1.9689 | 139.89 | 2.0889 |
| 12 | 108.09 | 1.7887 | 108.09 | 1.7907 |
| MD | 3.39 | 3.70 | ||
| MAD | 3.39 | 3.70 | ||
| RMSD | 4.43 | 4.73 | ||
| max | 9.51 | 9.98 | ||
| min | 0.46 | 0.56 | ||