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 | -1.92 | -0.0236 | -2.52 | -0.6181 |
| 2 | 5.43 | -2.3132 | 4.70 | -3.0427 |
| 3 | -62.68 | 1.1219 | -63.00 | 0.7952 |
| 4 | -2.23 | -0.2911 | -2.99 | -1.0518 |
| 5 | 0.15 | -3.2216 | -1.02 | -4.3897 |
| 6 | -56.15 | 1.0034 | -56.81 | 0.3387 |
| MD | -0.62 | -1.33 | ||
| MAD | 1.33 | 1.71 | ||
| RMSD | 1.74 | 2.26 | ||