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 | 38.62 | 0.2223 | 38.92 | 0.5225 |
| 2 | 23.87 | -1.1268 | 25.02 | 0.0183 |
| 3 | 16.11 | -3.0932 | 17.89 | -1.3082 |
| 4 | 73.29 | -9.9132 | 76.11 | -7.0879 |
| 5 | 34.67 | -19.9296 | 42.99 | -11.6146 |
| 6 | 27.01 | -20.0855 | 39.68 | -7.4179 |
| MD | -8.99 | -4.48 | ||
| MAD | 9.06 | 4.66 | ||
| RMSD | 12.31 | 6.35 | ||