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 | -31.50 | 0.3396 |
| 2 | 0.06 | 0.1219 |
| 3 | 38.21 | 0.9369 |
| 4 | -17.84 | 1.1045 |
| 5 | -46.70 | 1.5736 |
| 6 | -43.08 | 1.9792 |
| 7 | -24.57 | -0.1663 |
| 8 | 40.01 | -0.3949 |
| 9 | -14.60 | -0.0041 |
| 10 | 17.41 | -1.3927 |
| 11 | -29.72 | 1.0788 |
| 12 | 16.61 | -0.9897 |
| MD | 0.35 | |
| MAD | 0.84 | |
| RMSD | 1.04 | |