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 | 40.10 | 1.7026 | 40.20 | 1.7959 |
| 2 | 25.49 | 0.4913 | 25.88 | 0.8800 |
| 3 | 17.57 | -1.6300 | 18.18 | -1.0195 |
| 4 | 88.90 | 5.6957 | 89.90 | 6.7001 |
| 5 | 54.87 | 0.2742 | 57.90 | 3.3008 |
| 6 | 48.33 | 1.2274 | 52.89 | 5.7893 |
| MD | 1.29 | 2.91 | ||
| MAD | 1.84 | 3.25 | ||
| RMSD | 2.58 | 3.97 | ||