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 | 0.29 | -1.0114 | 1.15 | -0.1454 |
| 2 | 0.56 | -1.4129 | 1.91 | -0.0579 |
| 3 | 0.85 | -1.9439 | 2.82 | 0.0316 |
| 4 | 1.17 | -2.5071 | 3.80 | 0.1180 |
| 5 | 1.50 | -3.1136 | 4.77 | 0.1601 |
| 6 | 1.95 | -3.6541 | 5.98 | 0.3847 |
| MD | -2.27 | 0.08 | ||
| MAD | 2.27 | 0.15 | ||
| RMSD | 2.45 | 0.19 | ||