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.
| B2GPPLYP | B2GPPLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.03 | -0.0531 | 0.06 | -0.0185 |
| 2 | 0.06 | -0.2247 | 0.21 | -0.0697 |
| 3 | 0.02 | -0.3776 | 0.30 | -0.1036 |
| 4 | 0.16 | -0.3959 | 0.59 | 0.0308 |
| 5 | 0.16 | -0.4850 | 0.68 | 0.0318 |
| 6 | 0.23 | -0.5639 | 0.86 | 0.0741 |
| MD | -0.35 | -0.01 | ||
| MAD | 0.35 | 0.05 | ||
| RMSD | 0.39 | 0.06 | ||