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 | 33.47 | -2.3334 | 34.59 | -1.2057 |
| 2 | 44.86 | -7.7408 | 46.53 | -6.0749 |
| 3 | 21.67 | -9.7339 | 26.12 | -5.2774 |
| 4 | 17.23 | -11.1726 | 23.51 | -4.8870 |
| 5 | 31.02 | -6.7842 | 34.40 | -3.3964 |
| 6 | 20.69 | -9.3062 | 25.87 | -4.1284 |
| 7 | 9.25 | -12.1452 | 16.42 | -4.9809 |
| MD | -8.46 | -4.28 | ||
| MAD | 8.46 | 4.28 | ||
| RMSD | 8.98 | 4.53 | ||