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 | -1.57 | 0.3279 | -2.28 | -0.3787 |
| 2 | 6.54 | -1.1969 | 5.69 | -2.0510 |
| 3 | -59.31 | 4.4892 | -59.70 | 4.1049 |
| 4 | -1.89 | 0.0524 | -2.80 | -0.8614 |
| 5 | 1.53 | -1.8360 | 0.17 | -3.2034 |
| 6 | -51.65 | 5.5024 | -52.43 | 4.7249 |
| MD | 1.22 | 0.39 | ||
| MAD | 2.23 | 2.55 | ||
| RMSD | 3.04 | 3.01 | ||