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 | -33.67 | 10.1341 | -37.15 | 6.6538 |
| 2 | -53.13 | 6.1673 | -55.09 | 4.2097 |
| 3 | -15.15 | 14.8470 | -19.31 | 10.6926 |
| 4 | -21.62 | 11.4771 | -24.29 | 8.8050 |
| 5 | -22.45 | 14.0543 | -27.17 | 9.3269 |
| 6 | -36.88 | 11.3197 | -40.08 | 8.1179 |
| 7 | 4.20 | 18.6041 | -2.01 | 12.3911 |
| 8 | 1.79 | 17.9946 | -4.13 | 12.0726 |
| 9 | 1.55 | 18.7458 | -4.86 | 12.3400 |
| 10 | -1.14 | 18.0617 | -7.24 | 11.9634 |
| 11 | -12.92 | 18.6804 | -19.77 | 11.8293 |
| 12 | -13.73 | 18.3674 | -20.51 | 11.5874 |
| 13 | -15.23 | 18.8695 | -22.29 | 11.8085 |
| 14 | -15.99 | 18.4136 | -22.93 | 11.4721 |
| MD | 15.41 | 10.23 | ||
| MAD | 15.41 | 10.23 | ||
| RMSD | 15.92 | 10.51 | ||