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 | 0.63 | -0.2004 | 0.60 | -0.2285 |
| 2 | 2.48 | -0.1245 | 2.53 | -0.0673 |
| 3 | 3.01 | -0.3647 | 3.03 | -0.3355 |
| 4 | 4.90 | 0.0335 | 4.91 | 0.0378 |
| 5 | 5.06 | -0.1170 | 5.12 | -0.0588 |
| 6 | 3.94 | -0.5322 | 3.87 | -0.5969 |
| 7 | 4.17 | -0.5075 | 4.10 | -0.5822 |
| 8 | 6.89 | 0.1982 | 6.95 | 0.2571 |
| 9 | 6.28 | -0.4740 | 6.35 | -0.4011 |
| 10 | 5.78 | -0.2971 | 5.75 | -0.3288 |
| 11 | 5.62 | -0.4302 | 5.60 | -0.4486 |
| 12 | 5.86 | -0.3056 | 5.90 | -0.2688 |
| 13 | 6.60 | -0.1540 | 6.65 | -0.1003 |
| 14 | 6.44 | -0.2738 | 6.46 | -0.2511 |
| 15 | 0.08 | -0.1865 | 0.10 | -0.1665 |
| 16 | 4.77 | -1.1543 | 4.70 | -1.2226 |
| 17 | 4.16 | -1.1293 | 4.08 | -1.2101 |
| MD | -0.35 | -0.35 | ||
| MAD | 0.38 | 0.39 | ||
| RMSD | 0.49 | 0.52 | ||