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.
| M06L | M06L-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.79 | 2.7929 | 1.79 | 2.7872 |
| 2 | -22.21 | -8.9071 | -22.64 | -9.3434 |
| 3 | -5.79 | 8.5138 | -5.78 | 8.5157 |
| 4 | -10.55 | 8.6459 | -11.50 | 7.6957 |
| 5 | -19.46 | 0.0421 | -19.31 | 0.1940 |
| 6 | -1.30 | 25.6003 | -1.30 | 25.6012 |
| 7 | -27.78 | 10.3165 | -27.82 | 10.2801 |
| 8 | -121.30 | -32.8964 | -121.30 | -32.8965 |
| 9 | -95.10 | 5.9040 | -95.15 | 5.8483 |
| MD | 2.22 | 2.08 | ||
| MAD | 11.51 | 11.46 | ||
| RMSD | 15.32 | 15.29 | ||