All results were obtained with the aug-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 | 29.83 | 0.6349 | 29.83 | 0.6349 |
| 2 | 36.37 | 2.6729 | 36.37 | 2.6729 |
| 3 | 78.94 | 0.5354 | 78.94 | 0.5354 |
| 4 | 29.27 | -2.8340 | 29.27 | -2.8340 |
| 5 | 21.61 | 4.3108 | 21.61 | 4.3108 |
| 6 | 49.39 | 1.3896 | 49.39 | 1.3896 |
| 7 | 82.86 | -0.6395 | 82.86 | -0.6395 |
| 8 | 29.27 | 1.3732 | 29.27 | 1.3733 |
| 9 | 14.83 | 1.4337 | 14.81 | 1.4084 |
| 10 | -0.87 | -2.0668 | -0.89 | -2.0934 |
| 11 | 9.31 | 1.0091 | 9.31 | 1.0091 |
| 12 | 15.14 | -1.6608 | 15.14 | -1.6615 |
| 13 | 40.24 | -1.4576 | 40.24 | -1.4576 |
| 14 | 27.32 | -1.9828 | 27.32 | -1.9825 |
| 15 | 24.80 | -0.2999 | 24.81 | -0.2897 |
| 16 | 29.55 | -1.8537 | 29.50 | -1.9043 |
| 17 | 23.93 | 0.4250 | 23.93 | 0.4251 |
| 18 | 26.96 | -1.8400 | 26.96 | -1.8366 |
| 19 | 51.89 | -2.3130 | 51.89 | -2.3130 |
| 20 | 10.05 | 0.5504 | 10.05 | 0.5514 |
| 21 | 1.04 | 1.2382 | 1.04 | 1.2389 |
| 22 | 91.05 | 1.5515 | 91.05 | 1.5515 |
| 23 | 26.46 | 1.5560 | 26.46 | 1.5570 |
| 24 | 36.05 | -1.9547 | 36.05 | -1.9504 |
| 25 | 62.31 | 7.6149 | 62.47 | 7.7728 |
| MD | 0.30 | 0.30 | ||
| MAD | 1.81 | 1.82 | ||
| RMSD | 2.33 | 2.35 | ||