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 | 166.22 | -1.5781 | 166.70 | -1.0981 |
| 2 | 197.01 | 3.6064 | 197.44 | 4.0384 |
| 3 | 215.07 | 5.3712 | 215.53 | 5.8262 |
| 4 | 226.65 | 6.9517 | 227.13 | 7.4267 |
| 5 | 209.39 | -2.5072 | 209.49 | -2.4072 |
| 6 | 169.65 | -1.9468 | 169.71 | -1.8928 |
| 7 | 156.99 | -0.4107 | 157.37 | -0.0327 |
| 8 | 157.94 | 1.1439 | 158.24 | 1.4389 |
| 9 | 190.80 | -1.8953 | 191.45 | -1.2473 |
| 10 | 174.52 | 0.3180 | 174.86 | 0.6580 |
| 11 | 138.54 | 0.7410 | 138.66 | 0.8610 |
| 12 | 104.69 | -1.6089 | 104.69 | -1.6069 |
| MD | 0.68 | 1.00 | ||
| MAD | 2.34 | 2.38 | ||
| RMSD | 3.04 | 3.21 | ||
| max | 6.95 | 7.43 | ||
| min | -2.51 | -2.41 | ||