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.
| B3LYP | B3LYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 25.59 | 34.5928 | 8.81 | 17.8088 |
| 2 | -76.74 | -18.2432 | -65.14 | -6.6362 |
| 3 | 8.45 | 10.3483 | 2.79 | 4.6895 |
| 4 | 26.89 | 18.6945 | 16.34 | 8.1373 |
| 5 | -7.51 | -4.4133 | -3.73 | -0.6254 |
| 6 | -18.13 | -18.5340 | -1.50 | -1.8991 |
| MD | 3.74 | 3.58 | ||
| MAD | 17.47 | 6.63 | ||
| RMSD | 19.79 | 8.69 | ||