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 | 0.92 | 0.3204 | 0.45 | -0.1436 |
| 2 | 0.95 | 0.3319 | 0.43 | -0.1791 |
| 3 | 1.98 | 1.0218 | 0.67 | -0.2862 |
| 4 | 3.52 | 0.7107 | 2.33 | -0.4793 |
| 5 | 0.95 | 0.3525 | 0.41 | -0.1845 |
| 6 | 0.97 | 0.3683 | 0.41 | -0.1947 |
| 7 | 2.06 | 1.1281 | 0.62 | -0.3129 |
| 8 | 1.96 | 0.7867 | 0.87 | -0.3073 |
| 9 | 1.92 | 0.6228 | 0.90 | -0.4052 |
| 10 | 3.08 | 1.8256 | 0.78 | -0.4664 |
| 11 | 3.48 | 0.8488 | 2.15 | -0.4862 |
| 12 | 3.52 | 0.7801 | 2.22 | -0.5249 |
| 13 | 4.40 | 1.1170 | 2.64 | -0.6460 |
| 14 | 4.56 | 1.4797 | 2.22 | -0.8633 |
| 15 | 6.27 | 1.3432 | 3.82 | -1.1068 |
| MD | 0.87 | -0.44 | ||
| MAD | 0.87 | 0.44 | ||
| RMSD | 0.97 | 0.51 | ||
| max | 1.83 | -0.14 | ||
| min | 0.32 | -1.11 | ||