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 | -29.57 | 14.2254 | -33.62 | 10.1794 |
| 2 | -49.40 | 9.9031 | -51.38 | 7.9201 |
| 3 | -11.60 | 18.3973 | -16.74 | 13.2593 |
| 4 | -19.00 | 14.1001 | -22.07 | 11.0281 |
| 5 | -18.76 | 17.7407 | -24.79 | 11.7067 |
| 6 | -34.02 | 14.1841 | -37.70 | 10.4971 |
| 7 | 8.22 | 22.6199 | 1.42 | 15.8179 |
| 8 | 5.98 | 22.1777 | -0.35 | 15.8547 |
| 9 | 5.68 | 22.8830 | -1.44 | 15.7590 |
| 10 | 3.05 | 22.2527 | -3.55 | 15.6497 |
| 11 | -8.69 | 22.9060 | -16.76 | 14.8370 |
| 12 | -9.59 | 22.5115 | -17.63 | 14.4725 |
| 13 | -10.95 | 23.1485 | -19.37 | 14.7255 |
| 14 | -11.79 | 22.6056 | -20.17 | 14.2336 |
| MD | 19.26 | 13.28 | ||
| MAD | 19.26 | 13.28 | ||
| RMSD | 19.74 | 13.51 | ||
| max | 23.15 | 15.85 | ||
| min | 9.90 | 7.92 | ||