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 | 1.10 | 0.4981 | 1.08 | 0.4783 |
| 2 | 0.21 | -0.4038 | 0.18 | -0.4320 |
| 3 | 0.36 | -0.5994 | 0.29 | -0.6724 |
| 4 | 2.33 | -0.4824 | 2.25 | -0.5632 |
| 5 | 1.20 | 0.6019 | 1.15 | 0.5586 |
| 6 | 0.85 | 0.2425 | 0.81 | 0.2045 |
| 7 | 1.28 | 0.3465 | 1.17 | 0.2371 |
| 8 | 1.55 | 0.3700 | 1.47 | 0.2874 |
| 9 | 1.85 | 0.5525 | 1.78 | 0.4825 |
| 10 | 1.74 | 0.4906 | 1.59 | 0.3407 |
| 11 | 3.15 | 0.5208 | 3.03 | 0.4015 |
| 12 | 3.23 | 0.4899 | 3.12 | 0.3821 |
| 13 | 3.74 | 0.4573 | 3.60 | 0.3121 |
| 14 | 3.57 | 0.4832 | 3.39 | 0.3088 |
| 15 | 5.44 | 0.5141 | 5.25 | 0.3276 |
| MD | 0.27 | 0.18 | ||
| MAD | 0.47 | 0.40 | ||
| RMSD | 0.48 | 0.42 | ||