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 | -1.97 | -0.0654 | -2.52 | -0.6187 |
| 2 | 5.83 | -1.9067 | 5.16 | -2.5847 |
| 3 | -60.21 | 3.5903 | -60.51 | 3.2864 |
| 4 | -2.30 | -0.3601 | -3.01 | -1.0693 |
| 5 | 0.34 | -3.0303 | -0.75 | -4.1160 |
| 6 | -53.92 | 3.2274 | -54.54 | 2.6096 |
| MD | 0.24 | -0.42 | ||
| MAD | 2.03 | 2.38 | ||
| RMSD | 2.46 | 2.67 | ||