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.
| B3LYP | B3LYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -4.40 | -4.5359 | -0.78 | -0.9189 |
| 2 | -1.32 | -2.2156 | -0.27 | -1.1696 |
| 3 | -5.04 | -6.1881 | 1.19 | 0.0399 |
| 4 | -2.77 | -3.5614 | -0.14 | -0.9264 |
| 5 | -4.34 | -5.6546 | 1.38 | 0.0704 |
| 6 | -0.17 | -2.0351 | 0.57 | -1.3021 |
| 7 | 0.90 | -1.4718 | 1.87 | -0.4998 |
| 8 | -3.62 | -5.6909 | 2.07 | 0.0001 |
| 9 | -2.02 | -4.5287 | 1.55 | -0.9587 |
| 10 | -1.75 | -3.7863 | 0.90 | -1.1423 |
| MD | -3.97 | -0.68 | ||
| MAD | 3.97 | 0.70 | ||
| RMSD | 4.27 | 0.85 | ||
| max | -1.47 | 0.07 | ||
| min | -6.19 | -1.30 | ||