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 | -0.95 | -1.0930 | 0.78 | 0.6404 |
| 2 | 0.17 | -0.7262 | 0.98 | 0.0817 |
| 3 | -0.76 | -1.9067 | 1.98 | 0.8344 |
| 4 | -0.02 | -0.8118 | 1.29 | 0.4962 |
| 5 | -0.44 | -1.7542 | 1.90 | 0.5862 |
| 6 | 1.05 | -0.8193 | 1.75 | -0.1151 |
| 7 | 1.92 | -0.4459 | 2.40 | 0.0294 |
| 8 | 0.24 | -1.8342 | 2.75 | 0.6800 |
| 9 | 0.96 | -1.5509 | 2.45 | -0.0567 |
| 10 | 1.14 | -0.9037 | 2.52 | 0.4773 |
| MD | -1.18 | 0.37 | ||
| MAD | 1.18 | 0.40 | ||
| RMSD | 1.29 | 0.49 | ||