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 | 0.06 | -0.0184 |
| 2 | 0.15 | -0.1348 |
| 3 | 0.16 | -0.2418 |
| 4 | 0.36 | -0.2014 |
| 5 | 0.37 | -0.2769 |
| 6 | 0.45 | -0.3438 |
| MD | -0.20 | |
| MAD | 0.20 | |
| RMSD | 0.23 | |