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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| M06 | M06-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -29.67 | 2.1664 | -29.75 | 2.0883 |
| 2 | -0.40 | -0.3369 | -0.36 | -0.2990 |
| 3 | 37.88 | 0.6061 | 37.90 | 0.6292 |
| 4 | -16.12 | 2.8174 | -16.38 | 2.5608 |
| 5 | -42.64 | 5.6314 | -42.97 | 5.3036 |
| 6 | -38.39 | 6.6656 | -39.35 | 5.7148 |
| 7 | -22.23 | 2.1699 | -22.38 | 2.0197 |
| 8 | 37.46 | -2.9371 | 37.41 | -2.9875 |
| 9 | -10.44 | 4.1613 | -11.24 | 3.3574 |
| 10 | 17.74 | -1.0576 | 17.73 | -1.0735 |
| 11 | -27.04 | 3.7635 | -28.08 | 2.7190 |
| 12 | 15.23 | -2.3704 | 15.18 | -2.4213 |
| MD | 1.77 | 1.47 | ||
| MAD | 2.89 | 2.60 | ||
| RMSD | 3.43 | 3.04 | ||