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 | 0.94 | 0.3427 | 0.39 | -0.2103 |
| 2 | 0.98 | 0.3649 | 0.36 | -0.2491 |
| 3 | 2.00 | 1.0364 | 0.46 | -0.5026 |
| 4 | 3.66 | 0.8458 | 2.24 | -0.5752 |
| 5 | 0.98 | 0.3834 | 0.33 | -0.2606 |
| 6 | 1.01 | 0.4081 | 0.33 | -0.2729 |
| 7 | 2.08 | 1.1474 | 0.38 | -0.5526 |
| 8 | 2.01 | 0.8312 | 0.70 | -0.4788 |
| 9 | 2.00 | 0.6977 | 0.75 | -0.5473 |
| 10 | 3.09 | 1.8358 | 0.41 | -0.8382 |
| 11 | 3.62 | 0.9830 | 2.02 | -0.6150 |
| 12 | 3.67 | 0.9268 | 2.10 | -0.6402 |
| 13 | 4.58 | 1.2971 | 2.44 | -0.8449 |
| 14 | 4.73 | 1.6436 | 2.03 | -1.0554 |
| 15 | 6.54 | 1.6150 | 3.67 | -1.2560 |
| MD | 0.96 | -0.59 | ||
| MAD | 0.96 | 0.59 | ||
| RMSD | 1.07 | 0.66 | ||
| max | 1.84 | -0.21 | ||
| min | 0.34 | -1.26 | ||