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 | 0.57 | -0.7207 | 1.50 | 0.2091 |
| 2 | 2.32 | -0.0979 | 2.88 | 0.4624 |
| 3 | 0.76 | -0.6401 | 1.54 | 0.1412 |
| 4 | 0.28 | -0.5664 | 0.90 | 0.0483 |
| 5 | 0.42 | -0.7419 | 1.17 | 0.0123 |
| 6 | 0.74 | -0.6826 | 1.48 | 0.0597 |
| 7 | 0.46 | -0.2270 | 0.76 | 0.0727 |
| 8 | 0.61 | -0.7117 | 1.57 | 0.2482 |
| 9 | 0.19 | -0.4866 | 0.81 | 0.1340 |
| 10 | 0.06 | -0.3829 | 0.27 | -0.1691 |
| 11 | 0.14 | -0.6569 | 0.87 | 0.0726 |
| 12 | 0.25 | -0.7929 | 1.21 | 0.1733 |
| 13 | 0.50 | -0.7906 | 1.70 | 0.4147 |
| 14 | 0.29 | -0.4079 | 0.98 | 0.2845 |
| 15 | 0.68 | -0.6178 | 1.46 | 0.1578 |
| 16 | 1.41 | -0.2904 | 1.71 | 0.0096 |
| 17 | 0.71 | -0.4303 | 1.17 | 0.0333 |
| 18 | 1.77 | -0.4297 | 2.29 | 0.0872 |
| 19 | 1.59 | -0.4839 | 2.21 | 0.1388 |
| 20 | 1.15 | -0.4939 | 1.87 | 0.2283 |
| 21 | 2.74 | -0.0605 | 3.29 | 0.4882 |
| 22 | 0.10 | -0.4806 | 0.75 | 0.1745 |
| 23 | 0.42 | -0.2595 | 0.71 | 0.0336 |
| 24 | 0.04 | -0.4598 | 0.50 | -0.0015 |
| 25 | 0.73 | -0.5083 | 1.34 | 0.1027 |
| 26 | 0.70 | -0.5404 | 1.38 | 0.1406 |
| 27 | 0.36 | -0.4756 | 1.06 | 0.2185 |
| 28 | 3.30 | 0.0137 | 3.90 | 0.6063 |
| MD | -0.48 | 0.16 | ||
| MAD | 0.48 | 0.18 | ||
| RMSD | 0.52 | 0.23 | ||