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. J. Chem. Theory Comput. 2011, 7, 291-309.
| DSD-BLYP | DSD-BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.02 | -0.0604 | 0.05 | -0.0281 |
| 2 | 0.06 | -0.2199 | 0.20 | -0.0759 |
| 3 | 0.03 | -0.3677 | 0.29 | -0.1134 |
| 4 | 0.21 | -0.3507 | 0.61 | 0.0453 |
| 5 | 0.21 | -0.4355 | 0.69 | 0.0442 |
| 6 | 0.28 | -0.5076 | 0.87 | 0.0844 |
| MD | -0.32 | -0.01 | ||
| MAD | 0.32 | 0.07 | ||
| RMSD | 0.36 | 0.07 | ||