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 | 35.67 | -0.1289 | 36.29 | 0.4888 |
| 2 | 47.96 | -4.6413 | 48.86 | -3.7378 |
| 3 | 27.08 | -4.3171 | 29.58 | -1.8187 |
| 4 | 23.39 | -5.0123 | 26.94 | -1.4606 |
| 5 | 34.34 | -3.4566 | 36.11 | -1.6906 |
| 6 | 25.46 | -4.5440 | 28.16 | -1.8371 |
| 7 | 15.65 | -5.7519 | 19.43 | -1.9728 |
| MD | -3.98 | -1.72 | ||
| MAD | 3.98 | 1.86 | ||
| RMSD | 4.33 | 2.06 | ||