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 | -31.70 | 0.1407 | -31.71 | 0.1323 |
| 2 | 3.50 | 3.5587 | 3.50 | 3.5625 |
| 3 | 39.94 | 2.6724 | 39.94 | 2.6738 |
| 4 | -17.92 | 1.0153 | -17.98 | 0.9623 |
| 5 | -37.23 | 11.0392 | -37.32 | 10.9510 |
| 6 | -40.06 | 5.0007 | -40.32 | 4.7410 |
| 7 | -25.84 | -1.4443 | -25.87 | -1.4740 |
| 8 | 35.66 | -4.7439 | 35.63 | -4.7703 |
| 9 | -12.72 | 1.8815 | -13.00 | 1.6020 |
| 10 | 13.91 | -4.8916 | 13.84 | -4.9557 |
| 11 | -26.36 | 4.4405 | -26.70 | 4.1021 |
| 12 | 11.37 | -6.2293 | 11.26 | -6.3352 |
| MD | 1.04 | 0.93 | ||
| MAD | 3.92 | 3.86 | ||
| RMSD | 4.82 | 4.76 | ||