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 | -28.81 | 3.0258 | -30.69 | 1.1548 |
| 2 | -2.48 | -2.4211 | -0.80 | -0.7401 |
| 3 | 37.29 | 0.0246 | 38.05 | 0.7846 |
| 4 | -10.28 | 8.6604 | -14.75 | 4.1884 |
| 5 | -41.22 | 7.0550 | -43.25 | 5.0220 |
| 6 | -28.10 | 16.9571 | -38.92 | 6.1351 |
| MD | 5.55 | 2.76 | ||
| MAD | 6.36 | 3.00 | ||
| RMSD | 8.44 | 3.72 | ||
| max | 16.96 | 6.14 | ||
| min | -2.42 | -0.74 | ||