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 | 1.39 | -0.1336 |
| 2 | 1.45 | -0.1571 |
| 3 | 1.72 | -0.2299 |
| 4 | 1.52 | -0.2785 |
| 5 | 2.09 | -0.0075 |
| 6 | 1.77 | -0.1623 |
| 7 | 2.14 | -0.0396 |
| 8 | 2.30 | -0.0563 |
| 9 | 2.27 | -0.2932 |
| 10 | 2.47 | -0.2027 |
| MD | -0.16 | |
| MAD | 0.16 | |
| RMSD | 0.18 | |