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 | 35.67 | -0.1289 | 36.39 | 0.5871 |
| 2 | 47.96 | -4.6413 | 49.36 | -3.2403 |
| 3 | 27.08 | -4.3171 | 29.50 | -1.9011 |
| 4 | 23.39 | -5.0123 | 26.98 | -1.4223 |
| 5 | 34.34 | -3.4566 | 36.25 | -1.5506 |
| 6 | 25.46 | -4.5440 | 28.59 | -1.4140 |
| 7 | 15.65 | -5.7519 | 20.27 | -1.1259 |
| MD | -3.98 | -1.44 | ||
| MAD | 3.98 | 1.61 | ||
| RMSD | 4.33 | 1.78 | ||
| max | -0.13 | 0.59 | ||
| min | -5.75 | -3.24 | ||