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 | 0.88 | -0.4223 |
| 2 | 1.34 | -0.6275 |
| 3 | 1.93 | -0.8606 |
| 4 | 2.56 | -1.1247 |
| 5 | 3.12 | -1.4870 |
| 6 | 3.79 | -1.8108 |
| MD | -1.06 | |
| MAD | 1.06 | |
| RMSD | 1.16 | |