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 | -32.01 | -0.1741 | -32.55 | -0.7063 |
| 2 | 0.73 | 0.7877 | 1.07 | 1.1339 |
| 3 | 38.26 | 0.9896 | 38.43 | 1.1561 |
| 4 | -17.49 | 1.4531 | -18.76 | 0.1817 |
| 5 | -43.10 | 5.1681 | -43.88 | 4.3902 |
| 6 | -40.75 | 4.3113 | -43.99 | 1.0730 |
| 7 | -25.60 | -1.1980 | -26.09 | -1.6864 |
| 8 | 38.77 | -1.6277 | 38.28 | -2.1187 |
| 9 | -13.99 | 0.6141 | -15.30 | -0.6973 |
| 10 | 17.29 | -1.5052 | 15.82 | -2.9784 |
| 11 | -27.49 | 3.3103 | -30.57 | 0.2251 |
| 12 | 15.74 | -1.8647 | 14.93 | -2.6663 |
| MD | 0.86 | -0.22 | ||
| MAD | 1.92 | 1.58 | ||
| RMSD | 2.42 | 1.99 | ||