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 | 1.68 | 2.6770 | 2.04 | 3.0390 |
| 2 | -44.69 | -31.3884 | -33.66 | -20.3584 |
| 3 | -1.45 | 12.8530 | -1.48 | 12.8180 |
| 4 | 10.72 | 29.9228 | -8.80 | 10.4038 |
| 5 | 10.79 | 30.2863 | 8.64 | 28.1383 |
| 6 | -25.53 | 1.3683 | -26.53 | 0.3733 |
| 7 | -23.40 | 14.7025 | -25.56 | 12.5365 |
| 8 | -104.01 | -15.6145 | -104.09 | -15.6885 |
| 9 | -76.48 | 24.5202 | -80.29 | 20.7052 |
| MD | 7.70 | 5.77 | ||
| MAD | 18.15 | 13.78 | ||
| RMSD | 21.17 | 16.06 | ||
| max | 30.29 | 28.14 | ||
| min | -31.39 | -20.36 | ||