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 | 0.92 | 0.0891 | 0.86 | 0.0273 |
| 2 | 2.35 | -0.2500 | 2.63 | 0.0309 |
| 3 | 3.20 | -0.1711 | 3.41 | 0.0393 |
| 4 | 4.76 | -0.1116 | 5.10 | 0.2285 |
| 5 | 4.99 | -0.1921 | 5.37 | 0.1862 |
| 6 | 4.36 | -0.1080 | 4.53 | 0.0602 |
| 7 | 4.53 | -0.1454 | 4.73 | 0.0509 |
| 8 | 6.24 | -0.4532 | 6.70 | 0.0106 |
| 9 | 6.43 | -0.3206 | 6.94 | 0.1875 |
| 10 | 5.78 | -0.3012 | 6.15 | 0.0696 |
| 11 | 5.79 | -0.2617 | 6.15 | 0.0991 |
| 12 | 6.36 | 0.1914 | 6.46 | 0.2920 |
| 13 | 6.46 | -0.2892 | 6.94 | 0.1921 |
| 14 | 6.41 | -0.2998 | 6.74 | 0.0335 |
| 15 | 0.22 | -0.0484 | 0.14 | -0.1326 |
| 16 | 6.00 | 0.0764 | 4.84 | -1.0796 |
| 17 | 5.41 | 0.1205 | 4.40 | -0.8854 |
| MD | -0.15 | -0.03 | ||
| MAD | 0.20 | 0.21 | ||
| RMSD | 0.23 | 0.36 | ||