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. J. Chem. Theory Comput. 2011, 7, 291-309.
| PTPSS | PTPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.04 | -0.1184 | 0.00 | -0.0765 |
| 2 | -0.05 | -0.3307 | 0.13 | -0.1500 |
| 3 | -0.06 | -0.4634 | 0.25 | -0.1453 |
| 4 | 0.08 | -0.4757 | 0.58 | 0.0188 |
| 5 | 0.10 | -0.5516 | 0.70 | 0.0473 |
| 6 | 0.17 | -0.6219 | 0.91 | 0.1172 |
| MD | -0.43 | -0.03 | ||
| MAD | 0.43 | 0.09 | ||
| RMSD | 0.46 | 0.10 | ||