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 | 0.48 | 9.4776 | -5.47 | 3.5341 |
| 2 | -65.11 | -6.6079 | -60.89 | -2.3944 |
| 3 | 1.70 | 3.6002 | -0.42 | 1.4788 |
| 4 | 14.81 | 6.6128 | 10.90 | 2.7012 |
| 5 | -5.03 | -1.9266 | -3.66 | -0.5588 |
| 6 | -7.39 | -7.7930 | -1.23 | -1.6275 |
| MD | 0.56 | 0.52 | ||
| MAD | 6.00 | 2.05 | ||
| RMSD | 6.51 | 2.26 | ||