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.
| M062x | M062x-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 41.24 | 2.8373 | 41.23 | 2.8321 |
| 2 | 26.29 | 1.2910 | 26.29 | 1.2877 |
| 3 | 19.70 | 0.4988 | 19.70 | 0.4952 |
| 4 | 82.97 | -0.2287 | 82.99 | -0.2129 |
| 5 | 54.64 | 0.0398 | 54.69 | 0.0901 |
| 6 | 49.05 | 1.9458 | 49.14 | 2.0409 |
| MD | 1.06 | 1.09 | ||
| MAD | 1.14 | 1.16 | ||
| RMSD | 1.52 | 1.54 | ||