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 | 2.58 | -0.5864 | 2.69 | -0.4803 |
| 2 | 5.28 | 0.2624 | 5.35 | 0.3301 |
| 3 | 21.14 | 2.3417 | 21.29 | 2.4883 |
| 4 | 16.18 | 0.0579 | 16.43 | 0.3094 |
| 5 | 21.00 | 0.3075 | 21.59 | 0.9032 |
| 6 | 15.71 | -1.2893 | 16.42 | -0.5780 |
| 7 | 15.15 | -1.5904 | 15.93 | -0.8105 |
| 8 | 0.77 | 0.2444 | 0.93 | 0.4008 |
| 9 | 1.04 | -0.4567 | 1.23 | -0.2661 |
| 10 | 1.27 | -0.1791 | 1.73 | 0.2778 |
| 11 | 2.97 | 0.3455 | 4.06 | 1.4351 |
| 12 | 3.55 | -0.6506 | 4.43 | 0.2296 |
| 13 | 10.46 | 0.7248 | 11.80 | 2.0613 |
| 14 | 4.45 | -0.1363 | 5.89 | 1.3038 |
| 15 | 12.15 | 0.4905 | 13.97 | 2.3104 |
| 16 | 1.36 | -0.1470 | 1.53 | 0.0173 |
| 17 | 4.20 | 0.9096 | 4.52 | 1.2255 |
| 18 | 2.18 | -0.1442 | 2.59 | 0.2709 |
| 19 | 5.85 | 1.2976 | 6.18 | 1.6279 |
| 20 | 2.20 | -0.5136 | 2.99 | 0.2785 |
| 21 | 5.41 | -0.2111 | 6.41 | 0.7930 |
| 22 | 6.34 | -0.7505 | 7.16 | 0.0673 |
| MD | 0.01 | 0.65 | ||
| MAD | 0.62 | 0.84 | ||
| RMSD | 0.83 | 1.11 | ||