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.
| oPBE | oPBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 31.30 | -4.0355 | 31.43 | -3.9085 |
| 2 | 27.21 | -3.7119 | 26.66 | -4.2629 |
| 3 | 24.16 | -4.1351 | 24.83 | -3.4651 |
| 4 | 33.42 | -6.1400 | 32.94 | -6.6250 |
| 5 | 24.12 | -4.0640 | 24.11 | -4.0690 |
| 6 | 30.04 | -5.5978 | 27.94 | -7.6998 |
| 7 | 21.39 | -0.7465 | 15.76 | -6.3825 |
| 8 | 19.61 | 1.3517 | 13.59 | -4.6703 |
| 9 | 19.19 | 9.3918 | 9.83 | 0.0348 |
| 10 | 18.72 | -4.8346 | 18.49 | -5.0576 |
| 11 | 24.77 | -1.5334 | 23.07 | -3.2324 |
| 12 | 18.57 | 0.4712 | 16.36 | -1.7398 |
| 13 | 14.55 | 2.3462 | 11.59 | -0.6078 |
| 14 | 11.01 | -0.0902 | 8.64 | -2.4632 |
| 15 | 7.66 | 2.3569 | 4.86 | -0.4351 |
| 16 | 6.91 | 2.9130 | 3.60 | -0.4020 |
| 17 | 13.62 | 2.1172 | 10.43 | -1.0698 |
| 18 | 7.57 | 3.5721 | 3.59 | -0.4149 |
| 19 | 2.96 | 4.3609 | -1.27 | 0.1329 |
| 20 | 19.46 | 4.4752 | 13.46 | -1.5208 |
| 21 | 17.52 | 3.9934 | 11.64 | -1.8926 |
| 22 | 24.91 | 5.1055 | 20.15 | 0.3405 |
| 23 | 30.67 | 5.3154 | 25.25 | -0.1036 |
| 24 | 23.88 | 5.7809 | 18.40 | 0.2939 |
| 25 | 23.88 | 5.6841 | 17.90 | -0.2959 |
| 26 | 34.26 | 6.1872 | 29.15 | 1.0782 |
| MD | 1.17 | -2.25 | ||
| MAD | 3.86 | 2.39 | ||
| RMSD | 4.38 | 3.29 | ||
| max | 9.39 | 1.08 | ||
| min | -6.14 | -7.70 | ||