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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| oPWLYP | oPWLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 32.18 | 2.9818 | 32.18 | 2.9818 |
| 2 | 42.32 | 8.6169 | 42.32 | 8.6169 |
| 3 | 85.27 | 6.8717 | 85.27 | 6.8717 |
| 4 | 29.24 | -2.8602 | 29.24 | -2.8602 |
| 5 | 21.70 | 4.3958 | 21.70 | 4.3958 |
| 6 | 49.48 | 1.4778 | 49.48 | 1.4778 |
| 7 | 82.90 | -0.5950 | 82.90 | -0.5950 |
| 8 | 31.54 | 3.6351 | 31.54 | 3.6351 |
| 9 | 18.29 | 4.8918 | 18.18 | 4.7818 |
| 10 | 2.99 | 1.7922 | 2.88 | 1.6782 |
| 11 | 14.57 | 6.2713 | 14.57 | 6.2713 |
| 12 | 19.86 | 3.0611 | 19.86 | 3.0591 |
| 13 | 45.76 | 4.0560 | 45.76 | 4.0560 |
| 14 | 27.25 | -2.0522 | 27.25 | -2.0522 |
| 15 | 24.77 | -0.3312 | 24.76 | -0.3352 |
| 16 | 30.18 | -1.2206 | 30.35 | -1.0456 |
| 17 | 24.72 | 1.2222 | 24.72 | 1.2232 |
| 18 | 27.85 | -0.9453 | 27.86 | -0.9353 |
| 19 | 52.26 | -1.9391 | 52.26 | -1.9391 |
| 20 | 11.94 | 2.4372 | 11.94 | 2.4372 |
| 21 | 6.83 | 7.0277 | 6.83 | 7.0277 |
| 22 | 86.96 | -2.5438 | 86.96 | -2.5438 |
| 23 | 26.01 | 1.1057 | 26.01 | 1.1057 |
| 24 | 34.71 | -3.2889 | 34.71 | -3.2879 |
| 25 | 62.05 | 7.3541 | 62.10 | 7.3991 |
| MD | 2.06 | 2.06 | ||
| MAD | 3.32 | 3.30 | ||
| RMSD | 4.03 | 4.02 | ||
| max | 8.62 | 8.62 | ||
| min | -3.29 | -3.29 | ||