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 | 0.78 | -0.7400 | 1.35 | -0.1690 |
| 2 | 1.76 | 0.1550 | 1.64 | 0.0307 |
| 3 | 2.12 | 0.1750 | 2.42 | 0.4700 |
| 4 | 1.11 | -0.6897 | 1.51 | -0.2866 |
| 5 | 1.76 | -0.3348 | 2.06 | -0.0351 |
| 6 | 2.06 | 0.1266 | 1.97 | 0.0343 |
| 7 | 1.31 | -0.8691 | 1.75 | -0.4262 |
| 8 | 1.49 | -0.8731 | 1.82 | -0.5425 |
| 9 | 2.02 | -0.5386 | 2.18 | -0.3841 |
| 10 | 2.64 | -0.0368 | 2.67 | -0.0047 |
| MD | -0.36 | -0.13 | ||
| MAD | 0.45 | 0.24 | ||
| RMSD | 0.55 | 0.31 | ||