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 | 40.22 | 1.8204 |
| 2 | 26.60 | 1.5998 |
| 3 | 19.39 | 0.1870 |
| 4 | 85.29 | 2.0882 |
| 5 | 55.18 | 0.5754 |
| 6 | 43.70 | -3.4039 |
| MD | 0.48 | |
| MAD | 1.61 | |
| RMSD | 1.92 | |