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.
| oBLYP | oBLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -29.41 | 2.4281 | -30.66 | 1.1761 |
| 2 | -3.14 | -3.0832 | -2.06 | -1.9962 |
| 3 | 34.72 | -2.5501 | 35.26 | -2.0061 |
| 4 | -9.15 | 9.7903 | -12.38 | 6.5563 |
| 5 | -41.48 | 6.7873 | -42.83 | 5.4433 |
| 6 | -26.28 | 18.7782 | -34.51 | 10.5522 |
| MD | 5.36 | 3.29 | ||
| MAD | 7.24 | 4.62 | ||
| RMSD | 9.28 | 5.68 | ||
| max | 18.78 | 10.55 | ||
| min | -3.08 | -2.01 | ||