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 | -0.66 | -1.9571 | 1.41 | 0.1075 |
| 2 | -0.99 | -2.9564 | 2.21 | 0.2375 |
| 3 | -1.45 | -4.2385 | 3.20 | 0.4052 |
| 4 | -1.86 | -5.5400 | 4.22 | 0.5450 |
| 5 | -2.36 | -6.9666 | 5.20 | 0.5932 |
| 6 | -2.87 | -8.4739 | 6.28 | 0.6834 |
| MD | -5.02 | 0.43 | ||
| MAD | 5.02 | 0.43 | ||
| RMSD | 5.50 | 0.47 | ||