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 | 0.55 | 1.5540 | 1.04 | 2.0370 |
| 2 | -42.78 | -29.4834 | -31.11 | -17.8134 |
| 3 | -6.16 | 8.1416 | -6.28 | 8.0196 |
| 4 | 7.35 | 26.5457 | -15.82 | 3.3827 |
| 5 | 1.49 | 20.9855 | -2.21 | 17.2925 |
| 6 | -22.13 | 4.7742 | -22.57 | 4.3262 |
| 7 | -27.57 | 10.5338 | -30.37 | 7.7258 |
| 8 | -95.60 | -7.2004 | -95.75 | -7.3464 |
| 9 | -73.94 | 27.0611 | -79.54 | 21.4631 |
| MD | 6.99 | 4.34 | ||
| MAD | 15.14 | 9.93 | ||
| RMSD | 18.26 | 11.97 | ||
| max | 27.06 | 21.46 | ||
| min | -29.48 | -17.81 | ||