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 | -15.27 | -0.0659 |
| 2 | 1.31 | -0.5860 |
| 3 | 6.88 | 0.0771 |
| 4 | -0.81 | -7.8134 |
| 5 | -0.16 | -0.2591 |
| 6 | 1.16 | -0.2361 |
| 7 | -3.19 | 0.0060 |
| 8 | -1.69 | -0.3929 |
| 9 | -2.07 | -0.2735 |
| 10 | -18.13 | -0.6341 |
| 11 | -10.30 | -0.3010 |
| 12 | -8.63 | -0.0255 |
| 13 | -6.78 | -0.4771 |
| 14 | -6.85 | -0.5476 |
| 15 | -6.96 | -0.3564 |
| 16 | -6.79 | -0.3898 |
| 17 | -3.24 | -0.2370 |
| 18 | -4.17 | -0.2742 |
| 19 | -12.91 | -0.9054 |
| 20 | 4.52 | -0.1753 |
| 21 | -13.51 | -0.9119 |
| 22 | -11.19 | -0.0851 |
| 23 | -9.44 | -0.8413 |
| 24 | -13.58 | -0.7803 |
| 25 | -3.68 | -0.3771 |
| 26 | -4.07 | -0.1666 |
| 27 | -3.24 | -0.5355 |
| 28 | -6.11 | -0.2148 |
| 29 | -6.47 | -0.2697 |
| 30 | -4.70 | -0.4973 |
| 31 | 0.49 | -0.2149 |
| 32 | -11.96 | -1.1570 |
| 33 | -9.31 | -0.9078 |
| 34 | 2.18 | -0.5248 |
| 35 | -10.51 | -1.1133 |
| 36 | -0.86 | -0.8633 |
| 37 | -3.88 | -0.9769 |
| 38 | -23.99 | -1.4879 |
| 39 | -25.89 | -1.7885 |
| 40 | -27.29 | -1.8862 |
| 41 | -13.17 | -0.0731 |
| 42 | -7.12 | -0.7187 |
| 43 | -2.51 | -0.2066 |
| MD | -0.71 | |
| MAD | 0.71 | |
| RMSD | 1.38 | |