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 | -45.36 | -1.5552 | -45.60 | -1.7988 |
| 2 | -60.74 | -1.4416 | -60.91 | -1.6074 |
| 3 | -30.41 | -0.4060 | -30.67 | -0.6707 |
| 4 | -33.59 | -0.4921 | -33.77 | -0.6666 |
| 5 | -38.92 | -2.4232 | -39.29 | -2.7947 |
| 6 | -51.03 | -2.8313 | -51.27 | -3.0668 |
| 7 | -14.65 | -0.2481 | -15.20 | -0.8020 |
| 8 | -16.31 | -0.1075 | -16.80 | -0.5974 |
| 9 | -17.42 | -0.2210 | -18.04 | -0.8403 |
| 10 | -19.26 | -0.0630 | -19.81 | -0.6056 |
| 11 | -35.21 | -3.6062 | -35.85 | -4.2496 |
| 12 | -35.53 | -3.4298 | -36.13 | -4.0347 |
| 13 | -37.59 | -3.4895 | -38.30 | -4.1970 |
| 14 | -37.85 | -3.4470 | -38.51 | -4.1106 |
| MD | -1.70 | -2.15 | ||
| MAD | 1.70 | 2.15 | ||
| RMSD | 2.20 | 2.60 | ||