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 | 38.40 | 2.5963 | 38.92 | 3.1221 |
| 2 | 49.98 | -2.6246 | 50.74 | -1.8563 |
| 3 | 29.96 | -1.4428 | 32.08 | 0.6803 |
| 4 | 26.32 | -2.0849 | 29.33 | 0.9305 |
| 5 | 37.19 | -0.6110 | 38.66 | 0.8640 |
| 6 | 28.88 | -1.1245 | 31.14 | 1.1430 |
| 7 | 19.87 | -1.5254 | 23.06 | 1.6563 |
| MD | -0.97 | 0.93 | ||
| MAD | 1.72 | 1.46 | ||
| RMSD | 1.85 | 1.66 | ||