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 | 0.37 | -1.2508 | 0.36 | -1.2637 |
| 2 | 22.69 | 0.8104 | 22.71 | 0.8257 |
| 3 | 5.54 | -1.6646 | 5.57 | -1.6282 |
| 4 | 1.74 | 0.7468 | 1.71 | 0.7181 |
| 5 | 0.90 | -0.0278 | 0.93 | -0.0034 |
| 6 | 1.99 | -0.6310 | 1.98 | -0.6399 |
| 7 | 12.10 | 0.9539 | 12.15 | 1.0006 |
| 8 | 20.51 | -2.3850 | 20.47 | -2.4266 |
| 9 | 4.84 | -2.0950 | 4.82 | -2.1203 |
| 10 | 4.45 | 0.8711 | 4.54 | 0.9574 |
| 11 | 1.75 | -0.1582 | 2.29 | 0.3772 |
| 12 | 46.27 | -0.6799 | 46.35 | -0.5996 |
| 13 | 37.38 | 1.3447 | 37.30 | 1.2581 |
| 14 | 18.43 | -5.7719 | 18.43 | -5.7688 |
| 15 | 5.77 | -1.4852 | 5.76 | -1.4970 |
| 16 | 10.59 | -0.2183 | 10.62 | -0.1850 |
| 17 | 25.53 | -1.4452 | 25.52 | -1.4575 |
| 18 | 14.54 | 3.3790 | 14.52 | 3.3618 |
| 19 | 4.99 | 0.3911 | 5.00 | 0.3961 |
| 20 | 20.64 | 0.4093 | 20.63 | 0.4046 |
| 21 | 0.77 | -0.1749 | 0.76 | -0.1800 |
| 22 | 3.85 | 0.6180 | 3.85 | 0.6238 |
| 23 | 3.79 | -1.4669 | 3.81 | -1.4502 |
| 24 | 8.95 | -3.5665 | 8.94 | -3.5806 |
| 25 | 22.53 | -3.9618 | 22.55 | -3.9437 |
| 26 | 13.15 | -5.0125 | 13.16 | -5.0039 |
| 27 | 66.92 | 2.7514 | 66.88 | 2.7089 |
| 28 | 26.17 | -5.0533 | 26.22 | -5.0032 |
| 29 | 12.73 | 0.8314 | 12.65 | 0.7473 |
| 30 | 7.12 | -2.3772 | 7.10 | -2.4028 |
| 31 | 14.37 | 0.3212 | 14.31 | 0.2591 |
| 32 | 12.56 | 5.4579 | 12.51 | 5.4060 |
| 33 | 4.97 | -0.6452 | 4.82 | -0.7988 |
| 34 | 5.27 | -1.9929 | 5.27 | -1.9876 |
| MD | -0.68 | -0.67 | ||
| MAD | 1.79 | 1.79 | ||
| RMSD | 2.42 | 2.41 | ||