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 | -30.28 | 1.5586 | -31.53 | 0.3066 |
| 2 | -1.70 | -1.6395 | -0.61 | -0.5525 |
| 3 | 35.90 | -1.3713 | 36.44 | -0.8273 |
| 4 | -12.58 | 6.3554 | -15.82 | 3.1214 |
| 5 | -41.74 | 6.5297 | -43.08 | 5.1857 |
| 6 | -30.03 | 15.0319 | -38.25 | 6.8059 |
| MD | 4.41 | 2.34 | ||
| MAD | 5.41 | 2.80 | ||
| RMSD | 7.26 | 3.74 | ||
| max | 15.03 | 6.81 | ||
| min | -1.64 | -0.83 | ||