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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| BHLYP | BHLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.09 | -0.4350 | 1.55 | 0.0276 |
| 2 | 1.12 | -0.4851 | 0.99 | -0.6161 |
| 3 | 1.47 | -0.4737 | 1.68 | -0.2636 |
| 4 | 0.75 | -1.0478 | 1.05 | -0.7480 |
| 5 | 1.90 | -0.1986 | 2.14 | 0.0429 |
| 6 | 1.36 | -0.5682 | 1.22 | -0.7091 |
| 7 | 1.43 | -0.7441 | 1.77 | -0.4054 |
| 8 | 1.63 | -0.7332 | 1.89 | -0.4719 |
| 9 | 1.71 | -0.8570 | 1.78 | -0.7854 |
| 10 | 2.06 | -0.6156 | 2.01 | -0.6595 |
| MD | -0.62 | -0.46 | ||
| MAD | 0.62 | 0.47 | ||
| RMSD | 0.66 | 0.54 | ||