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 | 0.65 | 0.0524 | 0.55 | -0.0499 |
| 2 | 0.66 | 0.0449 | 0.54 | -0.0723 |
| 3 | 1.11 | 0.1470 | 0.75 | -0.2087 |
| 4 | 2.95 | 0.1324 | 2.63 | -0.1792 |
| 5 | 0.65 | 0.0551 | 0.52 | -0.0768 |
| 6 | 0.66 | 0.0594 | 0.53 | -0.0747 |
| 7 | 1.11 | 0.1760 | 0.70 | -0.2307 |
| 8 | 1.30 | 0.1228 | 1.02 | -0.1574 |
| 9 | 1.39 | 0.0884 | 1.16 | -0.1391 |
| 10 | 1.53 | 0.2763 | 0.87 | -0.3804 |
| 11 | 2.80 | 0.1641 | 2.43 | -0.2056 |
| 12 | 2.89 | 0.1508 | 2.54 | -0.2017 |
| 13 | 3.46 | 0.1774 | 3.00 | -0.2786 |
| 14 | 3.39 | 0.3043 | 2.73 | -0.3516 |
| 15 | 5.25 | 0.3280 | 4.61 | -0.3138 |
| MD | 0.15 | -0.19 | ||
| MAD | 0.15 | 0.19 | ||
| RMSD | 0.18 | 0.22 | ||