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 | 33.47 | -2.3334 | 34.83 | -0.9664 |
| 2 | 44.86 | -7.7408 | 47.53 | -5.0658 |
| 3 | 21.67 | -9.7339 | 26.28 | -5.1219 |
| 4 | 17.23 | -11.1726 | 24.08 | -4.3216 |
| 5 | 31.02 | -6.7842 | 34.65 | -3.1462 |
| 6 | 20.69 | -9.3062 | 26.67 | -3.3312 |
| 7 | 9.25 | -12.1452 | 18.09 | -3.3142 |
| MD | -8.46 | -3.61 | ||
| MAD | 8.46 | 3.61 | ||
| RMSD | 8.98 | 3.84 | ||
| max | -2.33 | -0.97 | ||
| min | -12.15 | -5.12 | ||