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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| oTPSS | oTPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.20 | 3.1968 | 2.56 | 3.5641 |
| 2 | -26.25 | -12.9467 | -21.80 | -8.5027 |
| 3 | -3.90 | 10.3973 | -3.89 | 10.4087 |
| 4 | 7.29 | 26.4910 | -8.13 | 11.0741 |
| 5 | -13.95 | 5.5540 | -15.02 | 4.4756 |
| 6 | -11.73 | 15.1692 | -12.97 | 13.9263 |
| 7 | -23.27 | 14.8273 | -25.62 | 12.4822 |
| 8 | -119.43 | -31.0326 | -119.50 | -31.1021 |
| 9 | -74.03 | 26.9684 | -81.30 | 19.6960 |
| MD | 6.51 | 4.00 | ||
| MAD | 16.29 | 12.80 | ||
| RMSD | 18.73 | 15.06 | ||