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 | -34.05 | 9.7542 | -38.09 | 5.7082 |
| 2 | -52.04 | 7.2623 | -54.02 | 5.2793 |
| 3 | -17.68 | 12.3235 | -22.81 | 7.1855 |
| 4 | -23.75 | 9.3486 | -26.82 | 6.2766 |
| 5 | -24.22 | 12.2812 | -30.25 | 6.2472 |
| 6 | -38.27 | 9.9255 | -41.96 | 6.2385 |
| 7 | 3.80 | 18.1987 | -3.00 | 11.3967 |
| 8 | 1.66 | 17.8550 | -4.67 | 11.5320 |
| 9 | 1.28 | 18.4802 | -5.84 | 11.3562 |
| 10 | -1.22 | 17.9793 | -7.82 | 11.3763 |
| 11 | -14.35 | 17.2454 | -22.42 | 9.1764 |
| 12 | -15.26 | 16.8412 | -23.30 | 8.8022 |
| 13 | -16.59 | 17.5074 | -25.02 | 9.0844 |
| 14 | -17.45 | 16.9504 | -25.82 | 8.5784 |
| MD | 14.43 | 8.45 | ||
| MAD | 14.43 | 8.45 | ||
| RMSD | 14.94 | 8.74 | ||
| max | 18.48 | 11.53 | ||
| min | 7.26 | 5.28 | ||