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 | 0.78 | -0.7400 | 1.30 | -0.2215 |
| 2 | 1.76 | 0.1550 | 1.69 | 0.0772 |
| 3 | 2.12 | 0.1750 | 2.58 | 0.6270 |
| 4 | 1.11 | -0.6897 | 1.40 | -0.3941 |
| 5 | 1.76 | -0.3348 | 2.02 | -0.0805 |
| 6 | 2.06 | 0.1266 | 2.04 | 0.1037 |
| 7 | 1.31 | -0.8691 | 1.81 | -0.3643 |
| 8 | 1.49 | -0.8731 | 1.85 | -0.5052 |
| 9 | 2.02 | -0.5386 | 2.17 | -0.3876 |
| 10 | 2.64 | -0.0368 | 2.65 | -0.0194 |
| MD | -0.36 | -0.12 | ||
| MAD | 0.45 | 0.28 | ||
| RMSD | 0.55 | 0.34 | ||
| max | 0.17 | 0.63 | ||
| min | -0.87 | -0.51 | ||