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 | -78.18 | -13.0970 | -78.18 | -13.0965 |
| 2 | -22.23 | 4.4148 | -22.22 | 4.4165 |
| 3 | -110.51 | -6.6017 | -110.51 | -6.6017 |
| 4 | -53.18 | -0.4377 | -53.18 | -0.4394 |
| 5 | -36.19 | -3.5389 | -36.19 | -3.5388 |
| 6 | -29.19 | -2.4647 | -29.20 | -2.4687 |
| 7 | -21.42 | -1.3125 | -21.43 | -1.3162 |
| 8 | -40.41 | -4.1708 | -40.40 | -4.1638 |
| 9 | 3.80 | -0.1691 | 3.80 | -0.1692 |
| 10 | -16.45 | 3.0575 | -16.45 | 3.0570 |
| 11 | -38.84 | 1.1902 | -38.85 | 1.1840 |
| 12 | -26.33 | -0.2134 | -26.41 | -0.2899 |
| 13 | -11.23 | 3.8240 | -11.23 | 3.8239 |
| 14 | -3.92 | -0.9182 | -3.92 | -0.9182 |
| 15 | -16.64 | -0.5440 | -16.64 | -0.5440 |
| 16 | -2.98 | 0.2234 | -2.98 | 0.2233 |
| 17 | -13.67 | -0.7674 | -13.67 | -0.7673 |
| 18 | -8.23 | 1.2683 | -8.23 | 1.2683 |
| 19 | -6.89 | -0.6948 | -6.89 | -0.6949 |
| 20 | -16.11 | 0.3946 | -16.10 | 0.3997 |
| 21 | -30.96 | 0.6447 | -30.96 | 0.6447 |
| 22 | 9.10 | 3.5042 | 9.10 | 3.5043 |
| 23 | -24.23 | -4.1263 | -24.23 | -4.1258 |
| 24 | -6.13 | -3.7276 | -6.13 | -3.7276 |
| 25 | -14.78 | -0.9817 | -14.78 | -0.9815 |
| 26 | 2.21 | 2.8094 | 2.21 | 2.8094 |
| 27 | -17.51 | -3.1059 | -17.51 | -3.1059 |
| 28 | -15.07 | -4.2679 | -15.07 | -4.2729 |
| 29 | -7.87 | -0.8737 | -7.87 | -0.8687 |
| 30 | -5.44 | -2.1356 | -5.44 | -2.1356 |
| MD | -1.09 | -1.10 | ||
| MAD | 2.52 | 2.52 | ||
| RMSD | 3.59 | 3.59 | ||