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 | -59.88 | 5.1999 | -59.81 | 5.2723 |
| 2 | -26.07 | 0.5748 | -25.84 | 0.8021 |
| 3 | -101.36 | 2.5503 | -101.36 | 2.5518 |
| 4 | -51.65 | 1.0880 | -51.88 | 0.8629 |
| 5 | -35.82 | -3.1703 | -35.77 | -3.1173 |
| 6 | -27.18 | -0.4504 | -27.17 | -0.4395 |
| 7 | -20.96 | -0.8472 | -21.03 | -0.9207 |
| 8 | -38.27 | -2.0269 | -38.08 | -1.8441 |
| 9 | 2.02 | -1.9532 | 2.00 | -1.9663 |
| 10 | -22.77 | -3.2581 | -22.83 | -3.3178 |
| 11 | -41.40 | -1.3699 | -41.52 | -1.4898 |
| 12 | -25.47 | 0.6456 | -26.22 | -0.1044 |
| 13 | -15.82 | -0.7684 | -15.83 | -0.7778 |
| 14 | -2.83 | 0.1692 | -2.83 | 0.1700 |
| 15 | -14.36 | 1.7450 | -14.36 | 1.7427 |
| 16 | -2.87 | 0.3259 | -2.89 | 0.3134 |
| 17 | -11.48 | 1.4191 | -11.47 | 1.4292 |
| 18 | -9.36 | 0.1365 | -9.36 | 0.1424 |
| 19 | -5.70 | 0.4951 | -5.72 | 0.4834 |
| 20 | -15.55 | 0.9546 | -15.39 | 1.1148 |
| 21 | -29.74 | 1.8619 | -29.74 | 1.8618 |
| 22 | 5.04 | -0.5617 | 5.05 | -0.5494 |
| 23 | -21.95 | -1.8511 | -21.90 | -1.7997 |
| 24 | -2.16 | 0.2358 | -2.16 | 0.2359 |
| 25 | -13.90 | -0.0989 | -13.88 | -0.0831 |
| 26 | -0.67 | -0.0666 | -0.67 | -0.0660 |
| 27 | -12.42 | 1.9751 | -12.43 | 1.9662 |
| 28 | -8.36 | 2.4395 | -8.52 | 2.2806 |
| 29 | -6.18 | 0.8181 | -6.03 | 0.9724 |
| 30 | -2.12 | 1.1825 | -2.11 | 1.1868 |
| MD | 0.25 | 0.23 | ||
| MAD | 1.34 | 1.33 | ||
| RMSD | 1.76 | 1.76 | ||