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 | 29.15 | -6.1865 | 29.28 | -6.0595 |
| 2 | 28.31 | -2.6126 | 27.76 | -3.1636 |
| 3 | 25.83 | -2.4736 | 26.50 | -1.8036 |
| 4 | 34.80 | -4.7573 | 34.32 | -5.2423 |
| 5 | 25.74 | -2.4352 | 25.74 | -2.4402 |
| 6 | 30.87 | -4.7727 | 28.77 | -6.8747 |
| 7 | 22.47 | 0.3252 | 16.83 | -5.3108 |
| 8 | 21.08 | 2.8209 | 15.06 | -3.2011 |
| 9 | 20.34 | 10.5405 | 10.98 | 1.1835 |
| 10 | 15.25 | -8.3001 | 15.03 | -8.5231 |
| 11 | 23.30 | -2.9969 | 21.60 | -4.6959 |
| 12 | 17.79 | -0.3093 | 15.58 | -2.5203 |
| 13 | 14.65 | 2.4513 | 11.70 | -0.5027 |
| 14 | 10.55 | -0.5468 | 8.18 | -2.9198 |
| 15 | 7.33 | 2.0317 | 4.54 | -0.7603 |
| 16 | 7.09 | 3.0861 | 3.77 | -0.2289 |
| 17 | 13.55 | 2.0507 | 10.36 | -1.1363 |
| 18 | 8.07 | 4.0740 | 4.09 | 0.0870 |
| 19 | 3.31 | 4.7095 | -0.92 | 0.4815 |
| 20 | 21.11 | 6.1270 | 15.11 | 0.1310 |
| 21 | 19.67 | 6.1372 | 13.78 | 0.2512 |
| 22 | 26.93 | 7.1210 | 22.16 | 2.3560 |
| 23 | 33.04 | 7.6896 | 27.63 | 2.2706 |
| 24 | 25.80 | 7.6955 | 20.31 | 2.2085 |
| 25 | 25.70 | 7.5048 | 19.72 | 1.5248 |
| 26 | 36.25 | 8.1735 | 31.14 | 3.0645 |
| MD | 1.81 | -1.61 | ||
| MAD | 4.54 | 2.65 | ||
| RMSD | 5.30 | 3.45 | ||
| max | 10.54 | 3.06 | ||
| min | -8.30 | -8.52 | ||