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 | 33.53 | -2.2674 | 34.73 | -1.0704 |
| 2 | 42.22 | -10.3836 | 44.40 | -8.2006 |
| 3 | 20.61 | -10.7879 | 23.97 | -7.4329 |
| 4 | 16.40 | -12.0023 | 21.54 | -6.8583 |
| 5 | 30.63 | -7.1684 | 33.98 | -3.8234 |
| 6 | 20.13 | -9.8657 | 25.68 | -4.3187 |
| 7 | 8.53 | -12.8741 | 16.72 | -4.6811 |
| MD | -9.34 | -5.20 | ||
| MAD | 9.34 | 5.20 | ||
| RMSD | 9.91 | 5.68 | ||
| max | -2.27 | -1.07 | ||
| min | -12.87 | -8.20 | ||