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 | 0.75 | -0.0806 | 0.73 | -0.1005 |
| 2 | 2.57 | -0.0279 | 2.59 | -0.0128 |
| 3 | 3.20 | -0.1662 | 3.20 | -0.1705 |
| 4 | 4.78 | -0.0931 | 4.77 | -0.0985 |
| 5 | 5.14 | -0.0387 | 5.17 | -0.0099 |
| 6 | 4.08 | -0.3860 | 4.04 | -0.4333 |
| 7 | 4.14 | -0.5357 | 4.09 | -0.5944 |
| 8 | 6.77 | 0.0763 | 6.78 | 0.0869 |
| 9 | 6.69 | -0.0617 | 6.70 | -0.0520 |
| 10 | 5.61 | -0.4679 | 5.57 | -0.5128 |
| 11 | 5.71 | -0.3443 | 5.67 | -0.3768 |
| 12 | 6.56 | 0.3910 | 6.56 | 0.3893 |
| 13 | 6.37 | -0.3798 | 6.38 | -0.3685 |
| 14 | 6.46 | -0.2517 | 6.44 | -0.2735 |
| 15 | 0.04 | -0.2289 | 0.05 | -0.2151 |
| 16 | 4.15 | -1.7741 | 4.15 | -1.7699 |
| 17 | 4.03 | -1.2604 | 4.03 | -1.2599 |
| MD | -0.33 | -0.34 | ||
| MAD | 0.39 | 0.40 | ||
| RMSD | 0.59 | 0.60 | ||