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 | -41.38 | 2.4159 | -42.93 | 0.8719 |
| 2 | -57.82 | 1.4797 | -58.64 | 0.6589 |
| 3 | -25.66 | 4.3376 | -27.52 | 2.4762 |
| 4 | -30.18 | 2.9156 | -31.34 | 1.7552 |
| 5 | -32.79 | 3.7094 | -34.86 | 1.6442 |
| 6 | -45.23 | 2.9730 | -46.59 | 1.6103 |
| 7 | -7.09 | 7.3088 | -9.83 | 4.5749 |
| 8 | -9.08 | 7.1221 | -11.74 | 4.4635 |
| 9 | -9.84 | 7.3628 | -12.68 | 4.5223 |
| 10 | -12.06 | 7.1372 | -14.82 | 4.3849 |
| 11 | -25.42 | 6.1837 | -28.46 | 3.1386 |
| 12 | -26.03 | 6.0730 | -29.06 | 3.0416 |
| 13 | -27.83 | 6.2678 | -30.99 | 3.1084 |
| 14 | -28.34 | 6.0571 | -31.46 | 2.9354 |
| MD | 5.10 | 2.80 | ||
| MAD | 5.10 | 2.80 | ||
| RMSD | 5.47 | 3.09 | ||