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 | -0.21 | -0.3481 |
| 2 | 0.79 | -0.1089 |
| 3 | 0.02 | -1.1314 |
| 4 | 0.64 | -0.1471 |
| 5 | 0.45 | -0.8627 |
| 6 | 1.69 | -0.1776 |
| 7 | 2.15 | -0.2198 |
| 8 | 1.15 | -0.9157 |
| 9 | 1.68 | -0.8251 |
| 10 | 1.68 | -0.3589 |
| MD | -0.51 | |
| MAD | 0.51 | |
| RMSD | 0.63 | |