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.
| B2PLYP | B2PLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.01 | -0.0742 | 0.06 | -0.0203 |
| 2 | -0.02 | -0.2962 | 0.20 | -0.0820 |
| 3 | -0.07 | -0.4730 | 0.30 | -0.0995 |
| 4 | 0.01 | -0.5535 | 0.58 | 0.0249 |
| 5 | 0.00 | -0.6548 | 0.70 | 0.0451 |
| 6 | 0.04 | -0.7487 | 0.90 | 0.1143 |
| MD | -0.47 | 0.00 | ||
| MAD | 0.47 | 0.06 | ||
| RMSD | 0.52 | 0.07 | ||