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 | -4.40 | -4.5359 | -0.19 | -0.3270 |
| 2 | -1.32 | -2.2156 | 0.64 | -0.2571 |
| 3 | -5.04 | -6.1881 | 1.37 | 0.2238 |
| 4 | -2.77 | -3.5614 | 0.58 | -0.2073 |
| 5 | -4.34 | -5.6546 | 1.17 | -0.1434 |
| 6 | -0.17 | -2.0351 | 1.61 | -0.2562 |
| 7 | 0.90 | -1.4718 | 1.94 | -0.4324 |
| 8 | -3.62 | -5.6909 | 2.30 | 0.2256 |
| 9 | -2.02 | -4.5287 | 1.69 | -0.8157 |
| 10 | -1.75 | -3.7863 | 1.53 | -0.5142 |
| MD | -3.97 | -0.25 | ||
| MAD | 3.97 | 0.34 | ||
| RMSD | 4.27 | 0.39 | ||