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 | 0.47 | -1.0540 | 1.06 | -0.4610 |
| 2 | 2.00 | 0.3901 | 1.91 | 0.3011 |
| 3 | 2.38 | 0.4297 | 2.89 | 0.9467 |
| 4 | 1.06 | -0.7347 | 1.40 | -0.3967 |
| 5 | 1.60 | -0.4969 | 1.89 | -0.2059 |
| 6 | 2.34 | 0.4078 | 2.31 | 0.3818 |
| 7 | 1.13 | -1.0485 | 1.71 | -0.4715 |
| 8 | 1.28 | -1.0779 | 1.70 | -0.6569 |
| 9 | 1.84 | -0.7173 | 2.02 | -0.5443 |
| 10 | 2.82 | 0.1454 | 2.84 | 0.1654 |
| MD | -0.38 | -0.09 | ||
| MAD | 0.65 | 0.45 | ||
| RMSD | 0.72 | 0.50 | ||
| max | 0.43 | 0.95 | ||
| min | -1.08 | -0.66 | ||