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 | 34.57 | -3.8258 | 34.57 | -3.8329 |
| 2 | 21.75 | -3.2466 | 21.75 | -3.2510 |
| 3 | 16.65 | -2.5519 | 16.64 | -2.5566 |
| 4 | 88.34 | 5.1448 | 88.37 | 5.1668 |
| 5 | 69.94 | 15.3431 | 70.01 | 15.4117 |
| 6 | 65.77 | 18.6652 | 65.88 | 18.7836 |
| MD | 4.92 | 4.95 | ||
| MAD | 8.13 | 8.17 | ||
| RMSD | 10.34 | 10.40 | ||