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 | -1.89 | 0.0064 | -2.02 | -0.1247 |
| 2 | 1.67 | -6.0725 | 1.60 | -6.1425 |
| 3 | -91.15 | -27.3537 | -91.20 | -27.4006 |
| 4 | -1.93 | 0.0058 | -2.16 | -0.2196 |
| 5 | -0.85 | -4.2163 | -0.96 | -4.3320 |
| 6 | -86.64 | -29.4902 | -86.70 | -29.5544 |
| MD | -11.19 | -11.30 | ||
| MAD | 11.19 | 11.30 | ||
| RMSD | 16.70 | 16.74 | ||