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 | 2.20 | 3.1968 | 2.56 | 3.5588 |
| 2 | -26.25 | -12.9467 | -15.22 | -1.9167 |
| 3 | -3.90 | 10.3973 | -3.94 | 10.3623 |
| 4 | 7.29 | 26.4910 | -12.23 | 6.9720 |
| 5 | -13.95 | 5.5540 | -16.09 | 3.4060 |
| 6 | -11.73 | 15.1692 | -12.73 | 14.1742 |
| 7 | -23.27 | 14.8273 | -25.44 | 12.6613 |
| 8 | -119.43 | -31.0326 | -119.51 | -31.1066 |
| 9 | -74.03 | 26.9684 | -77.85 | 23.1534 |
| MD | 6.51 | 4.58 | ||
| MAD | 16.29 | 11.92 | ||
| RMSD | 18.73 | 15.09 | ||
| max | 26.97 | 23.15 | ||
| min | -31.03 | -31.11 | ||