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 | 8.50 | -1.3125 |
| 2 | 8.66 | -1.0032 |
| 3 | 10.00 | -1.3726 |
| 4 | 7.96 | -1.0784 |
| 5 | 7.91 | -0.7966 |
| 6 | 9.88 | -1.0317 |
| 7 | 11.55 | -1.4973 |
| 8 | 10.66 | -1.2329 |
| 9 | 11.87 | -1.6592 |
| 10 | 9.72 | -1.7131 |
| 11 | 10.93 | -2.0369 |
| 12 | 10.91 | -1.8619 |
| 13 | 9.86 | -1.3689 |
| 14 | 8.68 | -1.4811 |
| 15 | 12.13 | -2.9233 |
| 16 | 1.40 | -0.9848 |
| 17 | 9.87 | -0.7992 |
| 18 | 5.05 | -1.2971 |
| 19 | 13.68 | -1.2029 |
| 20 | 8.77 | -1.8757 |
| 21 | 8.54 | -1.5674 |
| 22 | 7.29 | -1.8373 |
| 23 | 8.83 | -1.6537 |
| 24 | 8.23 | -1.5908 |
| 25 | 16.39 | -2.9078 |
| 26 | 6.64 | -3.0255 |
| 27 | 12.48 | -2.7141 |
| 28 | 23.75 | -2.2980 |
| 29 | 20.98 | -2.4718 |
| 30 | 24.83 | -3.1283 |
| 31 | 22.91 | -2.4996 |
| 32 | 25.12 | -2.4404 |
| 33 | 36.04 | -3.5193 |
| 34 | 28.37 | -4.0487 |
| 35 | 47.10 | -4.3391 |
| 36 | 42.74 | -4.3168 |
| MD | -2.02 | |
| MAD | 2.02 | |
| RMSD | 2.24 | |