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 | -1.55 | 0.3488 | -2.88 | -0.9822 |
| 2 | 0.11 | -7.6288 | -0.75 | -8.4898 |
| 3 | -56.95 | 6.8544 | -57.39 | 6.4084 |
| 4 | -2.36 | -0.4203 | -4.07 | -2.1253 |
| 5 | -3.43 | -6.8016 | -5.17 | -8.5366 |
| 6 | -46.06 | 11.0899 | -47.29 | 9.8599 |
| MD | 0.57 | -0.64 | ||
| MAD | 5.52 | 6.07 | ||
| RMSD | 6.77 | 6.94 | ||
| max | 11.09 | 9.86 | ||
| min | -7.63 | -8.54 | ||