All results were obtained with the aug-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 | 25.92 | -3.2784 |
| 2 | 32.35 | -1.3519 |
| 3 | 77.74 | -0.6574 |
| 4 | 29.32 | -2.7845 |
| 5 | 17.69 | 0.3879 |
| 6 | 47.83 | -0.1728 |
| 7 | 83.61 | 0.1081 |
| 8 | 26.51 | -1.3907 |
| 9 | 12.93 | -0.4716 |
| 10 | -1.06 | -2.2562 |
| 11 | 7.05 | -1.2532 |
| 12 | 16.76 | -0.0386 |
| 13 | 42.31 | 0.6133 |
| 14 | 27.04 | -2.2637 |
| 15 | 24.04 | -1.0598 |
| 16 | 29.63 | -1.7750 |
| 17 | 22.68 | -0.8167 |
| 18 | 27.64 | -1.1645 |
| 19 | 52.95 | -1.2536 |
| 20 | 8.38 | -1.1152 |
| 21 | -2.91 | -2.7124 |
| 22 | 88.19 | -1.3101 |
| 23 | 23.99 | -0.9145 |
| 24 | 36.52 | -1.4849 |
| 25 | 57.09 | 2.3950 |
| MD | -1.04 | |
| MAD | 1.32 | |
| RMSD | 1.58 | |