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 | 39.51 | 1.1137 | 39.67 | 1.2728 |
| 2 | 26.03 | 1.0260 | 26.54 | 1.5425 |
| 3 | 18.81 | -0.3912 | 19.61 | 0.4081 |
| 4 | 80.13 | -3.0709 | 81.25 | -1.9542 |
| 5 | 50.33 | -4.2658 | 53.81 | -0.7937 |
| 6 | 38.98 | -8.1206 | 44.52 | -2.5828 |
| MD | -2.28 | -0.35 | ||
| MAD | 3.00 | 1.43 | ||
| RMSD | 4.00 | 1.60 | ||