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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| BLYP | BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.11 | -0.1942 | 0.05 | -0.0342 |
| 2 | -0.36 | -0.6409 | 0.18 | -0.1039 |
| 3 | -0.53 | -0.9274 | 0.30 | -0.1007 |
| 4 | -0.68 | -1.2360 | 0.51 | -0.0501 |
| 5 | -0.71 | -1.3555 | 0.69 | 0.0444 |
| 6 | -0.77 | -1.5649 | 0.91 | 0.1172 |
| MD | -0.99 | -0.02 | ||
| MAD | 0.99 | 0.08 | ||
| RMSD | 1.09 | 0.08 | ||