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 | 0.55 | 1.5540 | 0.90 | 1.8960 |
| 2 | -42.78 | -29.4834 | -38.51 | -25.2092 |
| 3 | -6.16 | 8.1416 | -6.17 | 8.1309 |
| 4 | 7.35 | 26.5457 | -6.83 | 12.3708 |
| 5 | 1.49 | 20.9855 | 0.84 | 20.3383 |
| 6 | -22.13 | 4.7742 | -23.13 | 3.7672 |
| 7 | -27.57 | 10.5338 | -29.60 | 8.4970 |
| 8 | -95.60 | -7.2004 | -95.67 | -7.2739 |
| 9 | -73.94 | 27.0611 | -80.81 | 20.1945 |
| MD | 6.99 | 4.75 | ||
| MAD | 15.14 | 11.96 | ||
| RMSD | 18.26 | 14.22 | ||