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 | 30.72 | 39.7208 | 11.13 | 20.1328 |
| 2 | -73.73 | -15.2342 | -60.34 | -1.8422 |
| 3 | 8.16 | 10.0583 | -0.27 | 1.6303 |
| 4 | 25.85 | 16.4498 | 9.54 | 0.1358 |
| 5 | -7.36 | -5.1568 | -2.46 | -0.2628 |
| 6 | -17.74 | -21.3369 | 4.08 | 0.4841 |
| MD | 4.08 | 3.38 | ||
| MAD | 17.99 | 4.08 | ||
| RMSD | 21.07 | 8.28 | ||
| max | 39.72 | 20.13 | ||
| min | -21.34 | -1.84 | ||