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 | 2.51 | -0.6630 | 3.63 | 0.4630 |
| 2 | 5.07 | 0.0453 | 5.77 | 0.7453 |
| 3 | 17.30 | -1.3079 | 19.42 | 0.8091 |
| 4 | 14.02 | -1.9446 | 16.36 | 0.3974 |
| 5 | 17.78 | -2.8701 | 20.76 | 0.1149 |
| 6 | 14.12 | -2.5932 | 17.78 | 1.0728 |
| 7 | 13.08 | -3.2904 | 17.02 | 0.6476 |
| 8 | -0.42 | -0.9470 | 0.41 | -0.1200 |
| 9 | -0.54 | -2.0535 | 1.58 | 0.0735 |
| 10 | -0.81 | -2.3141 | 1.34 | -0.1601 |
| 11 | -3.63 | -6.3575 | 2.02 | -0.7075 |
| 12 | -2.41 | -6.8289 | 3.66 | -0.7649 |
| 13 | 0.89 | -9.2325 | 9.59 | -0.5345 |
| 14 | -4.50 | -9.7240 | 3.90 | -1.3240 |
| 15 | -1.28 | -13.5081 | 11.50 | -0.7291 |
| 16 | 0.64 | -0.8893 | 1.60 | 0.0737 |
| 17 | 1.45 | -1.8312 | 3.64 | 0.3608 |
| 18 | 0.16 | -2.1892 | 2.38 | 0.0288 |
| 19 | 1.72 | -2.7426 | 4.56 | 0.1034 |
| 20 | -1.08 | -3.8249 | 2.44 | -0.2999 |
| 21 | 0.46 | -5.2665 | 5.35 | -0.3795 |
| 22 | 2.98 | -4.0703 | 6.94 | -0.1143 |
| MD | -3.84 | -0.01 | ||
| MAD | 3.84 | 0.46 | ||
| RMSD | 5.08 | 0.57 | ||
| max | 0.05 | 1.07 | ||
| min | -13.51 | -1.32 | ||