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 | -51.00 | 14.0824 | -50.97 | 14.1114 |
| 2 | -25.08 | 1.5648 | -25.02 | 1.6178 |
| 3 | -91.35 | 12.5626 | -91.35 | 12.5636 |
| 4 | -47.72 | 5.0173 | -47.77 | 4.9653 |
| 5 | -34.66 | -2.0096 | -34.62 | -1.9686 |
| 6 | -23.58 | 3.1542 | -23.75 | 2.9842 |
| 7 | -20.35 | -0.2411 | -20.77 | -0.6631 |
| 8 | -39.62 | -3.3789 | -39.77 | -3.5349 |
| 9 | -3.90 | -7.8692 | -3.92 | -7.8852 |
| 10 | -25.81 | -6.2986 | -25.84 | -6.3336 |
| 11 | -39.27 | 0.7640 | -39.57 | 0.4580 |
| 12 | -21.94 | 4.1806 | -23.69 | 2.4266 |
| 13 | -14.89 | 0.1571 | -14.92 | 0.1301 |
| 14 | -3.77 | -0.7732 | -3.77 | -0.7722 |
| 15 | -14.82 | 1.2770 | -14.83 | 1.2660 |
| 16 | -1.52 | 1.6770 | -1.57 | 1.6250 |
| 17 | -13.30 | -0.4000 | -13.26 | -0.3590 |
| 18 | -10.65 | -1.1532 | -10.62 | -1.1212 |
| 19 | -5.30 | 0.9038 | -5.35 | 0.8528 |
| 20 | -18.48 | -1.9810 | -18.01 | -1.5120 |
| 21 | -32.73 | -1.1299 | -32.73 | -1.1309 |
| 22 | 0.48 | -5.1182 | 0.53 | -5.0672 |
| 23 | -23.52 | -3.4206 | -23.14 | -3.0356 |
| 24 | 1.04 | 3.4412 | 1.04 | 3.4422 |
| 25 | -15.32 | -1.5230 | -15.21 | -1.4080 |
| 26 | -4.81 | -4.2144 | -4.81 | -4.2144 |
| 27 | -10.03 | 4.3742 | -10.06 | 4.3412 |
| 28 | -4.84 | 5.9552 | -5.31 | 5.4942 |
| 29 | -7.83 | -0.8278 | -7.39 | -0.3908 |
| 30 | -2.65 | 0.6533 | -2.64 | 0.6623 |
| MD | 0.65 | 0.58 | ||
| MAD | 3.34 | 3.21 | ||
| RMSD | 4.72 | 4.64 | ||
| max | 14.08 | 14.11 | ||
| min | -7.87 | -7.89 | ||