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 | 3.04 | 1.4236 |
| 2 | 25.34 | 3.4629 |
| 3 | 7.44 | 0.2356 |
| 4 | 1.13 | 0.1391 |
| 5 | 1.07 | 0.1432 |
| 6 | 2.61 | -0.0076 |
| 7 | 12.25 | 1.0969 |
| 8 | 22.28 | -0.6221 |
| 9 | 6.99 | 0.0543 |
| 10 | 3.38 | -0.1961 |
| 11 | 0.02 | -1.8945 |
| 12 | 50.27 | 3.3182 |
| 13 | 39.27 | 3.2307 |
| 14 | 25.48 | 1.2754 |
| 15 | 8.07 | 0.8149 |
| 16 | 10.85 | 0.0387 |
| 17 | 28.53 | 1.5484 |
| 18 | 12.12 | 0.9612 |
| 19 | 4.64 | 0.0432 |
| 20 | 18.61 | -1.6169 |
| 21 | 1.21 | 0.2659 |
| 22 | 3.44 | 0.2110 |
| 23 | 5.42 | 0.1646 |
| 24 | 11.92 | -0.6008 |
| 25 | 27.71 | 1.2198 |
| 26 | 16.74 | -1.4155 |
| 27 | 66.59 | 2.4209 |
| 28 | 33.10 | 1.8838 |
| 29 | 12.33 | 0.4270 |
| 30 | 9.74 | 0.2449 |
| 31 | 14.99 | 0.9436 |
| 32 | 6.17 | -0.9337 |
| 33 | 8.69 | 3.0651 |
| 34 | 6.83 | -0.4338 |
| MD | 0.62 | |
| MAD | 1.07 | |
| RMSD | 1.48 | |