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.
| M05 | M05-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 10.69 | 19.6919 | 2.87 | 11.8660 |
| 2 | -73.61 | -15.1116 | -68.88 | -10.3766 |
| 3 | 7.73 | 9.6286 | 5.39 | 7.2921 |
| 4 | 26.13 | 17.9280 | 21.57 | 13.3690 |
| 5 | -6.29 | -3.1945 | -4.27 | -1.1671 |
| 6 | -11.97 | -12.3743 | -4.22 | -4.6191 |
| MD | 2.76 | 2.73 | ||
| MAD | 12.99 | 8.11 | ||
| RMSD | 14.10 | 9.16 | ||