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 | -0.96 | -1.1017 | 0.39 | 0.2495 |
| 2 | 0.32 | -0.5844 | 0.94 | 0.0401 |
| 3 | -0.84 | -1.9870 | 1.26 | 0.1065 |
| 4 | 0.03 | -0.7595 | 1.05 | 0.2616 |
| 5 | -0.33 | -1.6384 | 1.47 | 0.1561 |
| 6 | 1.18 | -0.6871 | 1.72 | -0.1454 |
| 7 | 1.87 | -0.4954 | 2.26 | -0.1133 |
| 8 | 0.26 | -1.8130 | 2.18 | 0.1142 |
| 9 | 0.94 | -1.5682 | 2.10 | -0.4068 |
| 10 | 0.97 | -1.0661 | 2.06 | 0.0246 |
| MD | -1.17 | 0.03 | ||
| MAD | 1.17 | 0.16 | ||
| RMSD | 1.28 | 0.20 | ||