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 | -1.84 | 0.0575 | -1.90 | -0.0038 |
| 2 | 2.86 | -4.8752 | 2.84 | -4.9019 |
| 3 | -60.08 | 3.7160 | -60.10 | 3.7007 |
| 4 | -2.68 | -0.7434 | -2.79 | -0.8472 |
| 5 | -1.97 | -5.3445 | -2.01 | -5.3834 |
| 6 | -51.32 | 5.8313 | -51.34 | 5.8117 |
| MD | -0.23 | -0.27 | ||
| MAD | 3.43 | 3.44 | ||
| RMSD | 4.10 | 4.11 | ||