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 | -1.68 | 0.2233 | -2.45 | -0.5527 |
| 2 | 5.24 | -2.5007 | 4.48 | -3.2597 |
| 3 | -60.14 | 3.6644 | -60.46 | 3.3424 |
| 4 | -1.98 | -0.0420 | -3.00 | -1.0640 |
| 5 | 0.22 | -3.1482 | -1.17 | -4.5352 |
| 6 | -52.80 | 4.3455 | -53.67 | 3.4825 |
| MD | 0.42 | -0.43 | ||
| MAD | 2.32 | 2.71 | ||
| RMSD | 2.84 | 3.05 | ||
| max | 4.35 | 3.48 | ||
| min | -3.15 | -4.54 | ||