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 | 34.33 | -1.4715 | 35.22 | -0.5760 |
| 2 | 50.00 | -2.6009 | 51.31 | -1.2859 |
| 3 | 24.43 | -6.9695 | 28.04 | -3.3563 |
| 4 | 19.49 | -8.9053 | 24.63 | -3.7726 |
| 5 | 32.58 | -5.2220 | 35.25 | -2.5466 |
| 6 | 22.76 | -7.2384 | 26.83 | -3.1651 |
| 7 | 11.90 | -9.4959 | 17.56 | -3.8409 |
| MD | -5.99 | -2.65 | ||
| MAD | 5.99 | 2.65 | ||
| RMSD | 6.62 | 2.90 | ||