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 | -34.05 | 9.7542 | -37.96 | 5.8366 |
| 2 | -52.04 | 7.2623 | -54.31 | 4.9906 |
| 3 | -17.68 | 12.3235 | -22.28 | 7.7211 |
| 4 | -23.75 | 9.3486 | -26.72 | 6.3789 |
| 5 | -24.22 | 12.2812 | -29.47 | 7.0281 |
| 6 | -38.27 | 9.9255 | -41.89 | 6.3110 |
| 7 | 3.80 | 18.1987 | -3.12 | 11.2764 |
| 8 | 1.66 | 17.8550 | -4.88 | 11.3200 |
| 9 | 1.28 | 18.4802 | -5.80 | 11.3978 |
| 10 | -1.22 | 17.9793 | -7.91 | 11.2861 |
| 11 | -14.35 | 17.2454 | -21.91 | 9.6884 |
| 12 | -15.26 | 16.8412 | -22.72 | 9.3831 |
| 13 | -16.59 | 17.5074 | -24.33 | 9.7720 |
| 14 | -17.45 | 16.9504 | -25.02 | 9.3751 |
| MD | 14.43 | 8.70 | ||
| MAD | 14.43 | 8.70 | ||
| RMSD | 14.94 | 8.97 | ||