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 | 0.11 | 0.0303 | 0.16 | 0.0809 |
| 2 | 0.31 | 0.0305 | 0.45 | 0.1712 |
| 3 | 0.28 | -0.1235 | 0.51 | 0.1083 |
| 4 | 0.20 | -0.3577 | 0.55 | -0.0077 |
| 5 | 0.24 | -0.4131 | 0.66 | 0.0083 |
| 6 | 0.27 | -0.5199 | 0.79 | -0.0034 |
| MD | -0.23 | 0.06 | ||
| MAD | 0.25 | 0.06 | ||
| RMSD | 0.31 | 0.09 | ||