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 | 0.52 | -0.7816 | 1.17 | -0.1260 |
| 2 | 0.83 | -1.1380 | 1.85 | -0.1226 |
| 3 | 1.21 | -1.5783 | 2.69 | -0.0980 |
| 4 | 1.61 | -2.0658 | 3.58 | -0.1009 |
| 5 | 1.99 | -2.6204 | 4.44 | -0.1732 |
| 6 | 2.43 | -3.1661 | 5.45 | -0.1456 |
| MD | -1.89 | -0.13 | ||
| MAD | 1.89 | 0.13 | ||
| RMSD | 2.06 | 0.13 | ||