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. J. Chem. Theory Comput. 2011, 7, 291-309.
| XYG3 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | -1.59 | 0.3150 |
| 2 | 9.88 | 2.1397 |
| 3 | -56.39 | 7.4090 |
| 4 | -1.32 | 0.6244 |
| 5 | 3.84 | 0.4670 |
| 6 | -50.79 | 6.3597 |
| MD | 2.89 | |
| MAD | 2.89 | |
| RMSD | 4.10 | |