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 | 0.86 | -0.6625 | 1.23 | -0.2905 |
| 2 | 3.19 | 1.5790 | 3.21 | 1.6060 |
| 3 | 3.15 | 1.2019 | 3.70 | 1.7509 |
| 4 | 2.32 | 0.5229 | 2.63 | 0.8359 |
| 5 | 1.85 | -0.2480 | 2.09 | -0.0080 |
| 6 | 3.40 | 1.4717 | 3.54 | 1.6087 |
| 7 | 1.59 | -0.5893 | 1.85 | -0.3313 |
| 8 | 1.78 | -0.5766 | 1.89 | -0.4676 |
| 9 | 3.50 | 0.9365 | 3.55 | 0.9885 |
| 10 | 4.05 | 1.3796 | 4.11 | 1.4406 |
| MD | 0.50 | 0.71 | ||
| MAD | 0.92 | 0.93 | ||
| RMSD | 1.02 | 1.11 | ||
| max | 1.58 | 1.75 | ||
| min | -0.66 | -0.47 | ||