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 | 0.88 | -0.4220 | 1.46 | 0.1619 |
| 2 | 1.96 | -0.0113 | 2.98 | 1.0061 |
| 3 | 3.03 | 0.2354 | 4.50 | 1.7135 |
| 4 | 3.82 | 0.1446 | 5.78 | 2.1029 |
| 5 | 5.15 | 0.5381 | 7.60 | 2.9896 |
| 6 | 6.37 | 0.7727 | 9.32 | 3.7195 |
| MD | 0.21 | 1.95 | ||
| MAD | 0.35 | 1.95 | ||
| RMSD | 0.44 | 2.28 | ||