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 | 0.94 | 0.3427 | 0.67 | 0.0766 |
| 2 | 0.98 | 0.3649 | 0.68 | 0.0708 |
| 3 | 2.00 | 1.0364 | 1.17 | 0.2068 |
| 4 | 3.66 | 0.8458 | 2.91 | 0.1008 |
| 5 | 0.98 | 0.3834 | 0.66 | 0.0645 |
| 6 | 1.01 | 0.4081 | 0.69 | 0.0819 |
| 7 | 2.08 | 1.1474 | 1.14 | 0.2105 |
| 8 | 2.01 | 0.8312 | 1.34 | 0.1599 |
| 9 | 2.00 | 0.6977 | 1.42 | 0.1208 |
| 10 | 3.09 | 1.8358 | 1.59 | 0.3392 |
| 11 | 3.62 | 0.9830 | 2.74 | 0.1083 |
| 12 | 3.67 | 0.9268 | 2.84 | 0.1006 |
| 13 | 4.58 | 1.2971 | 3.48 | 0.2015 |
| 14 | 4.73 | 1.6436 | 3.19 | 0.1026 |
| 15 | 6.54 | 1.6150 | 5.02 | 0.0984 |
| MD | 0.96 | 0.14 | ||
| MAD | 0.96 | 0.14 | ||
| RMSD | 1.07 | 0.15 | ||