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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| PBE | PBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 5.14 | 0.1306 | 5.71 | 0.7006 |
| 2 | 16.18 | 0.3758 | 18.32 | 2.5198 |
| 3 | 29.18 | 1.7771 | 32.33 | 4.9251 |
| 4 | 38.55 | 2.6511 | 42.28 | 6.3791 |
| 5 | 46.58 | 0.5837 | 53.60 | 7.6027 |
| 6 | 46.87 | 1.0720 | 53.51 | 7.7070 |
| 7 | 47.76 | 2.4550 | 53.23 | 7.9270 |
| 8 | 47.53 | 3.2346 | 51.82 | 7.5236 |
| 9 | 74.64 | 2.0439 | 84.85 | 12.2469 |
| 10 | 74.61 | 2.0071 | 84.80 | 12.2031 |
| 11 | 208.49 | 8.3930 | 232.87 | 32.7660 |
| 12 | 206.62 | -5.9773 | 239.09 | 26.4937 |
| 13 | 208.84 | -6.1586 | 239.69 | 24.6874 |
| 14 | 212.08 | -5.8197 | 242.10 | 24.2043 |
| 15 | 36.96 | 3.4594 | 37.81 | 4.3094 |
| 16 | 60.51 | 3.6149 | 62.26 | 5.3619 |
| 17 | 79.91 | 3.4063 | 82.40 | 5.8993 |
| 18 | 121.29 | 3.4853 | 128.60 | 10.7983 |
| 19 | 119.58 | 4.6830 | 124.74 | 9.8350 |
| 20 | 29.64 | 3.0377 | 30.08 | 3.4827 |
| 21 | 51.75 | 3.3457 | 52.91 | 4.5087 |
| 22 | 70.65 | 3.0463 | 72.81 | 5.2133 |
| 23 | 85.38 | 0.5752 | 90.18 | 5.3782 |
| 24 | 86.94 | 2.1443 | 92.31 | 7.5073 |
| 25 | 101.36 | 0.6554 | 109.39 | 8.6854 |
| 26 | 116.78 | 1.0756 | 126.34 | 10.6376 |
| 27 | 17.67 | -10.8273 | 19.18 | -9.3173 |
| MD | 1.05 | 9.27 | ||
| MAD | 3.19 | 9.96 | ||
| RMSD | 4.03 | 12.61 | ||
| max | 8.39 | 32.77 | ||
| min | -10.83 | -9.32 | ||