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 | 30.57 | -10.0232 | 34.54 | -6.0524 |
| 2 | 7.74 | -3.9442 | 7.60 | -4.0819 |
| 3 | 29.00 | -5.9370 | 29.67 | -5.2736 |
| 4 | 23.94 | -1.9503 | 24.14 | -1.7535 |
| 5 | 13.60 | -5.1890 | 15.68 | -3.1077 |
| 6 | 34.59 | 16.2852 | 30.73 | 12.4334 |
| 7 | 19.44 | -2.8725 | 20.59 | -1.7227 |
| 8 | 5.08 | -2.8348 | 5.37 | -2.5361 |
| 9 | 35.35 | -2.7799 | 35.84 | -2.2933 |
| 10 | 0.39 | -0.5653 | 0.47 | -0.4912 |
| 11 | 32.37 | -2.7057 | 32.66 | -2.4229 |
| 12 | 4.60 | -0.6049 | 4.93 | -0.2689 |
| 13 | -3.12 | -6.9865 | -2.50 | -6.3735 |
| 14 | 22.38 | -0.2054 | 22.08 | -0.5066 |
| 15 | 6.82 | -4.2489 | 7.33 | -3.7417 |
| 16 | 19.90 | -6.1787 | 21.10 | -4.9752 |
| 17 | 17.61 | 0.5944 | 17.22 | 0.2043 |
| 18 | 4.72 | 0.1994 | 4.31 | -0.2143 |
| 19 | 5.33 | -8.0466 | 6.32 | -7.0557 |
| 20 | -8.43 | -8.9099 | -5.87 | -6.3519 |
| 21 | 18.91 | -8.6981 | 19.58 | -8.0295 |
| 22 | 14.31 | -1.7376 | 15.10 | -0.9523 |
| MD | -3.06 | -2.53 | ||
| MAD | 4.61 | 3.67 | ||
| RMSD | 6.06 | 4.79 | ||