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 | 0.41 | -0.1896 | 0.41 | -0.1904 |
| 2 | 0.44 | -0.1746 | 0.43 | -0.1839 |
| 3 | 0.31 | -0.6532 | 0.29 | -0.6727 |
| 4 | 2.38 | -0.4354 | 2.36 | -0.4560 |
| 5 | 0.39 | -0.2019 | 0.37 | -0.2239 |
| 6 | 0.46 | -0.1450 | 0.44 | -0.1637 |
| 7 | 0.43 | -0.5049 | 0.38 | -0.5507 |
| 8 | 0.80 | -0.3743 | 0.76 | -0.4134 |
| 9 | 0.89 | -0.4092 | 0.86 | -0.4375 |
| 10 | 0.43 | -0.8153 | 0.38 | -0.8684 |
| 11 | 2.25 | -0.3830 | 2.20 | -0.4307 |
| 12 | 2.33 | -0.4141 | 2.28 | -0.4572 |
| 13 | 2.69 | -0.5976 | 2.63 | -0.6508 |
| 14 | 2.23 | -0.8557 | 2.16 | -0.9217 |
| 15 | 4.17 | -0.7551 | 4.10 | -0.8225 |
| MD | -0.46 | -0.50 | ||
| MAD | 0.46 | 0.50 | ||
| RMSD | 0.51 | 0.55 | ||