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 | 38.82 | 0.4203 | 39.00 | 0.6015 |
| 2 | 25.17 | 0.1660 | 25.76 | 0.7616 |
| 3 | 18.38 | -0.8170 | 19.31 | 0.1056 |
| 4 | 86.48 | 3.2763 | 87.78 | 4.5776 |
| 5 | 57.29 | 2.6913 | 61.34 | 6.7357 |
| 6 | 47.34 | 0.2384 | 53.78 | 6.6783 |
| MD | 1.00 | 3.24 | ||
| MAD | 1.27 | 3.24 | ||
| RMSD | 1.78 | 4.32 | ||