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.
| B2PLYP | B2PLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 7.29 | 16.2862 | -4.74 | 4.2632 |
| 2 | -67.19 | -8.6913 | -59.10 | -0.5963 |
| 3 | 3.22 | 5.1153 | -2.51 | -0.6117 |
| 4 | 17.44 | 8.0411 | 6.17 | -3.2339 |
| 5 | -5.58 | -3.3825 | -2.58 | -0.3765 |
| 6 | -9.91 | -13.5130 | 2.89 | -0.7080 |
| MD | 0.64 | -0.21 | ||
| MAD | 9.17 | 1.63 | ||
| RMSD | 10.21 | 2.24 | ||
| max | 16.29 | 4.26 | ||
| min | -13.51 | -3.23 | ||