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 | -2.03 | -2.1728 | -0.14 | -0.2778 |
| 2 | -0.18 | -1.0769 | 0.37 | -0.5289 |
| 3 | -2.02 | -3.1716 | 1.24 | 0.0914 |
| 4 | -0.85 | -1.6371 | 0.53 | -0.2571 |
| 5 | -1.46 | -2.7717 | 1.54 | 0.2273 |
| 6 | 0.80 | -1.0672 | 1.19 | -0.6832 |
| 7 | 1.59 | -0.7784 | 2.10 | -0.2694 |
| 8 | -0.84 | -2.9055 | 2.15 | 0.0755 |
| 9 | 0.11 | -2.4037 | 1.98 | -0.5337 |
| 10 | 0.14 | -1.9041 | 1.52 | -0.5191 |
| MD | -1.99 | -0.27 | ||
| MAD | 1.99 | 0.35 | ||
| RMSD | 2.14 | 0.40 | ||
| max | -0.78 | 0.23 | ||
| min | -3.17 | -0.68 | ||