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 | -30.81 | 1.0337 | -31.23 | 0.6093 |
| 2 | -0.67 | -0.6126 | -0.40 | -0.3361 |
| 3 | 37.70 | 0.4284 | 37.83 | 0.5614 |
| 4 | -16.63 | 2.3081 | -17.64 | 1.3008 |
| 5 | -46.10 | 2.1724 | -46.70 | 1.5663 |
| 6 | -40.32 | 4.7391 | -42.87 | 2.1937 |
| 7 | -24.12 | 0.2773 | -24.51 | -0.1072 |
| 8 | 40.37 | -0.0325 | 39.98 | -0.4214 |
| 9 | -13.71 | 0.8932 | -14.71 | -0.1075 |
| 10 | 18.62 | -0.1819 | 17.44 | -1.3559 |
| 11 | -28.02 | 2.7784 | -30.43 | 0.3685 |
| 12 | 17.22 | -0.3759 | 16.59 | -1.0054 |
| MD | 1.12 | 0.27 | ||
| MAD | 1.32 | 0.83 | ||
| RMSD | 1.89 | 1.04 | ||