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 | 3.08 | 12.0760 | -4.22 | 4.7796 |
| 2 | -66.51 | -8.0100 | -61.47 | -2.9662 |
| 3 | 0.55 | 2.4539 | -1.99 | -0.0863 |
| 4 | 12.05 | 3.8518 | 7.33 | -0.8705 |
| 5 | -4.68 | -1.5811 | -2.95 | 0.1473 |
| 6 | -5.74 | -6.1365 | 1.83 | 1.4316 |
| MD | 0.44 | 0.41 | ||
| MAD | 5.68 | 1.71 | ||
| RMSD | 6.72 | 2.40 | ||