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 | 63.12 | 5.6784 | 63.12 | 5.6798 |
| 2 | 37.58 | 2.2382 | 38.12 | 2.7764 |
| 3 | 42.70 | 5.4511 | 43.18 | 5.9328 |
| 4 | 35.52 | 0.2376 | 36.67 | 1.3889 |
| 5 | 20.10 | -2.4676 | 20.81 | -1.7649 |
| 6 | -2.23 | -1.2154 | -2.46 | -1.4468 |
| 7 | 1.01 | -0.0744 | 1.25 | 0.1661 |
| 8 | 1.98 | -7.5228 | 2.09 | -7.4119 |
| 9 | 11.63 | 1.1265 | 12.12 | 1.6243 |
| 10 | 68.20 | -1.3561 | 69.45 | -0.1070 |
| 11 | 100.11 | 5.7476 | 100.14 | 5.7834 |
| MD | 0.71 | 1.15 | ||
| MAD | 3.01 | 3.10 | ||
| RMSD | 3.90 | 3.97 | ||