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 | 67.00 | 9.5574 | 67.00 | 9.5592 |
| 2 | 38.41 | 3.0693 | 39.09 | 3.7464 |
| 3 | 44.43 | 7.1818 | 45.03 | 7.7841 |
| 4 | 36.06 | 0.7750 | 37.52 | 2.2374 |
| 5 | 21.99 | -0.5842 | 22.87 | 0.3041 |
| 6 | 3.74 | 4.7480 | 3.45 | 4.4605 |
| 7 | 0.87 | -0.2072 | 1.19 | 0.1118 |
| 8 | 3.85 | -5.6549 | 3.98 | -5.5185 |
| 9 | 12.22 | 1.7213 | 12.85 | 2.3485 |
| 10 | 68.08 | -1.4772 | 69.64 | 0.0814 |
| 11 | 101.09 | 6.7317 | 101.14 | 6.7775 |
| MD | 2.35 | 2.90 | ||
| MAD | 3.79 | 3.90 | ||
| RMSD | 4.85 | 4.98 | ||