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 | -40.87 | 2.9274 | -43.60 | 0.2011 |
| 2 | -59.86 | -0.5578 | -61.35 | -2.0483 |
| 3 | -21.91 | 8.0874 | -25.18 | 4.8183 |
| 4 | -27.03 | 6.0686 | -29.10 | 3.9960 |
| 5 | -29.38 | 7.1162 | -33.07 | 3.4332 |
| 6 | -42.63 | 5.5715 | -45.08 | 3.1185 |
| 7 | -3.92 | 10.4796 | -8.80 | 5.5964 |
| 8 | -6.51 | 9.6892 | -11.19 | 5.0107 |
| 9 | -6.74 | 10.4601 | -11.81 | 5.3852 |
| 10 | -9.50 | 9.6972 | -14.35 | 4.8495 |
| 11 | -20.92 | 10.6754 | -26.34 | 5.2575 |
| 12 | -21.64 | 10.4591 | -26.99 | 5.1055 |
| 13 | -23.32 | 10.7754 | -28.95 | 5.1530 |
| 14 | -23.99 | 10.4073 | -29.51 | 4.8852 |
| MD | 7.99 | 3.91 | ||
| MAD | 8.07 | 4.20 | ||
| RMSD | 8.65 | 4.46 | ||