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 | 2.06 | -1.1099 | 3.19 | 0.0161 |
| 2 | 4.31 | -0.7122 | 5.01 | -0.0122 |
| 3 | 15.54 | -3.0738 | 17.65 | -0.9568 |
| 4 | 12.46 | -3.4975 | 14.80 | -1.1555 |
| 5 | 15.96 | -4.6912 | 18.94 | -1.7062 |
| 6 | 12.79 | -3.9152 | 16.46 | -0.2492 |
| 7 | 11.65 | -4.7245 | 15.58 | -0.7865 |
| 8 | -0.30 | -0.8315 | 0.53 | -0.0045 |
| 9 | -0.73 | -2.2374 | 1.40 | -0.1104 |
| 10 | -0.86 | -2.3618 | 1.29 | -0.2078 |
| 11 | -3.75 | -6.4836 | 1.90 | -0.8336 |
| 12 | -2.87 | -7.2928 | 3.19 | -1.2288 |
| 13 | -0.24 | -10.3622 | 8.46 | -1.6642 |
| 14 | -4.94 | -10.1562 | 3.46 | -1.7562 |
| 15 | -2.82 | -15.0509 | 9.96 | -2.2719 |
| 16 | 0.65 | -0.8796 | 1.61 | 0.0834 |
| 17 | 1.30 | -1.9834 | 3.49 | 0.2086 |
| 18 | 0.09 | -2.2588 | 2.31 | -0.0408 |
| 19 | 1.55 | -2.9135 | 4.39 | -0.0675 |
| 20 | -1.19 | -3.9251 | 2.34 | -0.4001 |
| 21 | 0.29 | -5.4384 | 5.18 | -0.5514 |
| 22 | 1.97 | -5.0755 | 5.93 | -1.1195 |
| MD | -4.50 | -0.67 | ||
| MAD | 4.50 | 0.70 | ||
| RMSD | 5.70 | 0.97 | ||
| max | -0.71 | 0.21 | ||
| min | -15.05 | -2.27 | ||