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 | 2.71 | -0.4591 | 2.76 | -0.4080 |
| 2 | 4.75 | -0.2699 | 4.78 | -0.2414 |
| 3 | 19.11 | 0.3125 | 19.19 | 0.3929 |
| 4 | 15.84 | -0.2798 | 15.98 | -0.1386 |
| 5 | 19.46 | -1.2272 | 19.89 | -0.8033 |
| 6 | 16.22 | -0.7762 | 16.71 | -0.2931 |
| 7 | 15.36 | -1.3764 | 15.92 | -0.8197 |
| 8 | 0.47 | -0.0582 | 0.55 | 0.0213 |
| 9 | 1.17 | -0.3328 | 1.29 | -0.2060 |
| 10 | 0.80 | -0.6471 | 1.09 | -0.3619 |
| 11 | 2.09 | -0.5295 | 2.70 | 0.0845 |
| 12 | 3.03 | -1.1708 | 3.49 | -0.7128 |
| 13 | 8.41 | -1.3306 | 9.12 | -0.6160 |
| 14 | 3.44 | -1.1494 | 4.24 | -0.3474 |
| 15 | 10.61 | -1.0508 | 11.61 | -0.0468 |
| 16 | 0.98 | -0.5266 | 1.07 | -0.4360 |
| 17 | 2.73 | -0.5641 | 2.89 | -0.3992 |
| 18 | 1.65 | -0.6723 | 1.88 | -0.4429 |
| 19 | 3.55 | -0.9959 | 3.74 | -0.8144 |
| 20 | 1.70 | -1.0149 | 2.21 | -0.5030 |
| 21 | 3.96 | -1.6618 | 4.60 | -1.0174 |
| 22 | 5.86 | -1.2277 | 6.43 | -0.6643 |
| MD | -0.77 | -0.40 | ||
| MAD | 0.80 | 0.44 | ||
| RMSD | 0.91 | 0.52 | ||