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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7, 291-309.
| B2PLYP | B2PLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -1.68 | 0.2233 | -2.52 | -0.6247 |
| 2 | 5.24 | -2.5007 | 4.23 | -3.5131 |
| 3 | -60.14 | 3.6644 | -60.60 | 3.2012 |
| 4 | -1.98 | -0.0420 | -3.09 | -1.1484 |
| 5 | 0.22 | -3.1482 | -1.41 | -4.7766 |
| 6 | -52.80 | 4.3455 | -53.73 | 3.4171 |
| MD | 0.42 | -0.57 | ||
| MAD | 2.32 | 2.78 | ||
| RMSD | 2.84 | 3.13 | ||