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), root mean square (RMSD),
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| M06HF | M06HF-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -31.18 | 0.6642 | -31.20 | 0.6367 |
| 2 | -3.64 | -3.5830 | -3.63 | -3.5703 |
| 3 | 40.31 | 3.0374 | 40.31 | 3.0434 |
| 4 | -21.20 | -2.2629 | -21.32 | -2.3845 |
| 5 | -57.04 | -8.7685 | -57.21 | -8.9432 |
| 6 | -49.57 | -4.5136 | -50.08 | -5.0161 |
| 7 | -24.49 | -0.0880 | -24.56 | -0.1598 |
| 8 | 39.23 | -1.1650 | 39.19 | -1.2072 |
| 9 | -18.16 | -3.5581 | -18.64 | -4.0450 |
| 10 | 17.99 | -0.8146 | 17.93 | -0.8715 |
| 11 | -32.00 | -1.2037 | -32.62 | -1.8186 |
| 12 | 16.34 | -1.2560 | 16.23 | -1.3672 |
| MD | -1.96 | -2.14 | ||
| MAD | 2.58 | 2.76 | ||
| RMSD | 3.45 | 3.62 | ||