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.
| M06 | M06-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.48 | -0.1190 | 0.43 | -0.1712 |
| 2 | 0.50 | -0.1116 | 0.44 | -0.1738 |
| 3 | 0.44 | -0.5237 | 0.30 | -0.6634 |
| 4 | 2.44 | -0.3779 | 2.29 | -0.5279 |
| 5 | 0.44 | -0.1531 | 0.36 | -0.2312 |
| 6 | 0.50 | -0.1009 | 0.43 | -0.1746 |
| 7 | 0.56 | -0.3722 | 0.38 | -0.5585 |
| 8 | 0.89 | -0.2832 | 0.74 | -0.4344 |
| 9 | 1.06 | -0.2460 | 0.91 | -0.3878 |
| 10 | 0.73 | -0.5218 | 0.47 | -0.7835 |
| 11 | 2.31 | -0.3175 | 2.11 | -0.5215 |
| 12 | 2.37 | -0.3665 | 2.19 | -0.5500 |
| 13 | 2.83 | -0.4498 | 2.57 | -0.7080 |
| 14 | 2.42 | -0.6611 | 2.11 | -0.9730 |
| 15 | 4.45 | -0.4767 | 4.12 | -0.8032 |
| MD | -0.34 | -0.51 | ||
| MAD | 0.34 | 0.51 | ||
| RMSD | 0.38 | 0.57 | ||