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 | -45.08 | -1.2813 |
| 2 | -59.46 | -0.1602 |
| 3 | -28.54 | 1.4621 |
| 4 | -30.96 | 2.1410 |
| 5 | -36.42 | 0.0788 |
| 6 | -46.93 | 1.2738 |
| 7 | -10.69 | 3.7093 |
| 8 | -12.73 | 3.4731 |
| 9 | -13.44 | 3.7617 |
| 10 | -15.70 | 3.4975 |
| 11 | -29.62 | 1.9809 |
| 12 | -30.13 | 1.9652 |
| 13 | -32.03 | 2.0734 |
| 14 | -32.44 | 1.9617 |
| MD | 1.85 | |
| MAD | 2.06 | |
| RMSD | 2.36 | |