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 | -5.20 | 3.7998 |
| 2 | -62.91 | -4.4076 |
| 3 | -0.20 | 1.6959 |
| 4 | 11.40 | 3.1984 |
| 5 | -4.22 | -1.1205 |
| 6 | -3.71 | -4.1090 |
| MD | -0.16 | |
| MAD | 3.06 | |
| RMSD | 3.29 | |