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 | -29.44 | 2.4012 | -30.69 | 1.1492 |
| 2 | -3.14 | -3.0765 | -2.05 | -1.9895 |
| 3 | 34.72 | -2.5532 | 35.26 | -2.0092 |
| 4 | -9.18 | 9.7575 | -12.42 | 6.5235 |
| 5 | -41.54 | 6.7333 | -42.88 | 5.3893 |
| 6 | -26.36 | 18.6964 | -34.59 | 10.4704 |
| MD | 5.33 | 3.26 | ||
| MAD | 7.20 | 4.59 | ||
| RMSD | 9.24 | 5.64 | ||
| max | 18.70 | 10.47 | ||
| min | -3.08 | -2.01 | ||