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 | 39.21 | 0.8128 | 39.36 | 0.9600 |
| 2 | 26.07 | 1.0722 | 26.55 | 1.5511 |
| 3 | 18.95 | -0.2473 | 19.69 | 0.4940 |
| 4 | 80.33 | -2.8711 | 81.37 | -1.8340 |
| 5 | 52.22 | -2.3843 | 55.44 | 0.8402 |
| 6 | 40.31 | -6.7889 | 45.45 | -1.6485 |
| MD | -1.73 | 0.06 | ||
| MAD | 2.36 | 1.22 | ||
| RMSD | 3.21 | 1.31 | ||