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 | 0.72 | 0.1174 | 0.64 | 0.0374 |
| 2 | 0.73 | 0.1152 | 0.64 | 0.0241 |
| 3 | 1.26 | 0.2976 | 0.98 | 0.0207 |
| 4 | 3.14 | 0.3285 | 2.90 | 0.0876 |
| 5 | 0.71 | 0.1189 | 0.61 | 0.0177 |
| 6 | 0.73 | 0.1253 | 0.63 | 0.0217 |
| 7 | 1.27 | 0.3342 | 0.95 | 0.0202 |
| 8 | 1.44 | 0.2571 | 1.22 | 0.0413 |
| 9 | 1.53 | 0.2259 | 1.35 | 0.0509 |
| 10 | 1.79 | 0.5366 | 1.28 | 0.0269 |
| 11 | 2.99 | 0.3604 | 2.71 | 0.0769 |
| 12 | 3.09 | 0.3509 | 2.82 | 0.0800 |
| 13 | 3.74 | 0.4593 | 3.39 | 0.1095 |
| 14 | 3.66 | 0.5783 | 3.15 | 0.0716 |
| 15 | 5.57 | 0.6403 | 5.07 | 0.1462 |
| MD | 0.32 | 0.06 | ||
| MAD | 0.32 | 0.06 | ||
| RMSD | 0.36 | 0.07 | ||