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 | 33.54 | -1.8004 | 33.53 | -1.8116 |
| 2 | 29.61 | -1.3149 | 29.57 | -1.3467 |
| 3 | 29.05 | 0.7456 | 29.07 | 0.7675 |
| 4 | 40.74 | 1.1797 | 40.76 | 1.2002 |
| 5 | 25.81 | -2.3673 | 25.82 | -2.3599 |
| 6 | 33.14 | -2.4995 | 33.17 | -2.4729 |
| 7 | 17.07 | -5.0717 | 16.74 | -5.4011 |
| 8 | 12.17 | -6.0914 | 11.82 | -6.4389 |
| 9 | 13.27 | 3.4734 | 12.56 | 2.7568 |
| 10 | 25.88 | 2.3255 | 25.85 | 2.3050 |
| 11 | 27.11 | 0.8101 | 27.04 | 0.7357 |
| 12 | 19.55 | 1.4489 | 19.45 | 1.3505 |
| 13 | 12.98 | 0.7823 | 12.84 | 0.6439 |
| 14 | 16.08 | 4.9842 | 15.96 | 4.8637 |
| 15 | 5.30 | 0.0004 | 5.15 | -0.1521 |
| 16 | 2.80 | -1.2038 | 2.60 | -1.3974 |
| 17 | 9.48 | -2.0232 | 9.30 | -2.1984 |
| 18 | 0.35 | -3.6532 | 0.16 | -3.8446 |
| 19 | -5.50 | -4.0977 | -5.76 | -4.3606 |
| 20 | 12.32 | -2.6588 | 11.98 | -3.0013 |
| 21 | 10.67 | -2.8621 | 10.34 | -3.1946 |
| 22 | 18.79 | -1.0211 | 18.51 | -1.2957 |
| 23 | 25.71 | 0.3543 | 25.43 | 0.0771 |
| 24 | 15.25 | -2.8542 | 14.94 | -3.1612 |
| 25 | 15.97 | -2.2275 | 15.68 | -2.5157 |
| 26 | 26.25 | -1.8229 | 25.98 | -2.0897 |
| MD | -1.06 | -1.24 | ||
| MAD | 2.30 | 2.37 | ||
| RMSD | 2.74 | 2.85 | ||