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.
| BLYP | BLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.98 | 0.9241 | -2.67 | -0.7689 |
| 2 | 2.04 | -5.7024 | 0.38 | -7.3574 |
| 3 | -53.98 | 9.8199 | -54.68 | 9.1169 |
| 4 | -1.66 | 0.2846 | -3.88 | -1.9444 |
| 5 | -1.61 | -4.9780 | -4.63 | -8.0050 |
| 6 | -43.08 | 14.0703 | -44.96 | 12.1863 |
| MD | 2.40 | 0.54 | ||
| MAD | 5.96 | 6.56 | ||
| RMSD | 7.67 | 7.68 | ||
| max | 14.07 | 12.19 | ||
| min | -5.70 | -8.01 | ||