All results were obtained with the aug-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 | 27.40 | -1.8018 | 27.40 | -1.8018 |
| 2 | 32.66 | -1.0427 | 32.66 | -1.0427 |
| 3 | 76.48 | -1.9187 | 76.48 | -1.9187 |
| 4 | 30.53 | -1.5740 | 30.53 | -1.5740 |
| 5 | 17.81 | 0.5099 | 17.81 | 0.5099 |
| 6 | 47.51 | -0.4905 | 47.51 | -0.4905 |
| 7 | 82.15 | -1.3483 | 82.15 | -1.3483 |
| 8 | 27.56 | -0.3420 | 27.56 | -0.3419 |
| 9 | 12.27 | -1.1259 | 12.26 | -1.1386 |
| 10 | -1.52 | -2.7222 | -1.54 | -2.7355 |
| 11 | 6.59 | -1.7083 | 6.59 | -1.7083 |
| 12 | 14.82 | -1.9818 | 14.82 | -1.9822 |
| 13 | 39.73 | -1.9668 | 39.73 | -1.9668 |
| 14 | 28.14 | -1.1585 | 28.14 | -1.1584 |
| 15 | 25.21 | 0.1097 | 25.21 | 0.1147 |
| 16 | 29.79 | -1.6139 | 29.76 | -1.6360 |
| 17 | 22.45 | -1.0533 | 22.45 | -1.0533 |
| 18 | 26.99 | -1.8060 | 27.00 | -1.8043 |
| 19 | 51.79 | -2.4126 | 51.79 | -2.4125 |
| 20 | 10.05 | 0.5490 | 10.05 | 0.5495 |
| 21 | -5.13 | -4.9285 | -5.13 | -4.9281 |
| 22 | 89.81 | 0.3080 | 89.81 | 0.3080 |
| 23 | 24.12 | -0.7776 | 24.12 | -0.7772 |
| 24 | 36.67 | -1.3287 | 36.67 | -1.3265 |
| 25 | 56.99 | 2.2894 | 57.07 | 2.3695 |
| MD | -1.17 | -1.17 | ||
| MAD | 1.47 | 1.48 | ||
| RMSD | 1.78 | 1.78 | ||