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 | 1.35 | -0.1734 | 1.64 | 0.1183 |
| 2 | 1.90 | 0.2883 | 1.82 | 0.2105 |
| 3 | 2.10 | 0.1509 | 2.22 | 0.2759 |
| 4 | 1.86 | 0.0659 | 2.05 | 0.2552 |
| 5 | 2.04 | -0.0538 | 2.18 | 0.0831 |
| 6 | 2.16 | 0.2320 | 2.07 | 0.1323 |
| 7 | 2.01 | -0.1665 | 2.21 | 0.0290 |
| 8 | 2.22 | -0.1405 | 2.37 | 0.0065 |
| 9 | 2.76 | 0.1977 | 2.79 | 0.2286 |
| 10 | 2.89 | 0.2149 | 2.84 | 0.1668 |
| MD | 0.06 | 0.15 | ||
| MAD | 0.17 | 0.15 | ||
| RMSD | 0.18 | 0.17 | ||