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 | 49.08 | 10.6770 | 49.06 | 10.6566 |
| 2 | 31.72 | 6.7236 | 31.71 | 6.7117 |
| 3 | 22.75 | 3.5458 | 22.73 | 3.5337 |
| 4 | 77.13 | -6.0706 | 77.20 | -5.9978 |
| 5 | 49.35 | -5.2473 | 49.55 | -5.0459 |
| 6 | 44.71 | -2.3928 | 44.93 | -2.1743 |
| MD | 1.21 | 1.28 | ||
| MAD | 5.78 | 5.69 | ||
| RMSD | 6.35 | 6.29 | ||