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 | -3.37 | -2.3653 | -3.37 | -2.3730 |
| 2 | -45.02 | -31.7222 | -45.75 | -32.4479 |
| 3 | -16.05 | -1.7475 | -16.04 | -1.7439 |
| 4 | -20.72 | -1.5220 | -22.36 | -3.1585 |
| 5 | -19.37 | 0.1266 | -19.21 | 0.2919 |
| 6 | -18.92 | 7.9818 | -18.91 | 7.9916 |
| 7 | -43.24 | -5.1422 | -43.33 | -5.2282 |
| 8 | -71.74 | 16.6604 | -71.74 | 16.6602 |
| 9 | -107.54 | -6.5434 | -107.73 | -6.7272 |
| MD | -2.70 | -2.97 | ||
| MAD | 8.20 | 8.51 | ||
| RMSD | 12.60 | 12.85 | ||