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 | 37.61 | 1.8065 |
| 2 | 51.23 | -1.3723 |
| 3 | 31.18 | -0.2180 |
| 4 | 27.75 | -0.6491 |
| 5 | 37.14 | -0.6615 |
| 6 | 29.20 | -0.8044 |
| 7 | 20.48 | -0.9208 |
| MD | -0.40 | |
| MAD | 0.92 | |
| RMSD | 1.04 | |