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 | 59.46 | 2.0165 | 59.46 | 2.0165 |
| 2 | 39.18 | 3.8434 | 39.24 | 3.8957 |
| 3 | 39.62 | 2.3731 | 39.64 | 2.3885 |
| 4 | 39.64 | 4.3619 | 39.85 | 4.5677 |
| 5 | 25.85 | 3.2756 | 25.94 | 3.3698 |
| 6 | -4.21 | -3.1954 | -4.20 | -3.1881 |
| 7 | 0.65 | -0.4301 | 0.79 | -0.2879 |
| 8 | 8.54 | -0.9602 | 8.52 | -0.9772 |
| 9 | 11.01 | 0.5106 | 11.06 | 0.5607 |
| 10 | 84.09 | 14.5253 | 84.10 | 14.5357 |
| 11 | 84.25 | -10.1087 | 84.26 | -10.0982 |
| MD | 1.47 | 1.53 | ||
| MAD | 4.15 | 4.17 | ||
| RMSD | 5.87 | 5.89 | ||