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 | 2.31 | -0.8635 | 3.22 | 0.0536 |
| 2 | 4.77 | -0.2529 | 5.51 | 0.4867 |
| 3 | 17.49 | -1.3054 | 19.82 | 1.0207 |
| 4 | 14.14 | -1.9842 | 16.71 | 0.5889 |
| 5 | 17.99 | -2.6997 | 21.32 | 0.6270 |
| 6 | 13.85 | -3.1489 | 17.76 | 0.7572 |
| 7 | 12.90 | -3.8363 | 17.13 | 0.3941 |
| 8 | -0.40 | -0.9333 | 0.52 | -0.0120 |
| 9 | -0.50 | -2.0023 | 1.62 | 0.1163 |
| 10 | -0.76 | -2.2117 | 1.48 | 0.0344 |
| 11 | -3.71 | -6.3261 | 2.33 | -0.2909 |
| 12 | -2.44 | -6.6352 | 3.83 | -0.3665 |
| 13 | 1.07 | -8.6718 | 10.23 | 0.4900 |
| 14 | -4.68 | -9.2744 | 3.87 | -0.7244 |
| 15 | -1.18 | -12.8379 | 11.30 | -0.3632 |
| 16 | 0.69 | -0.8182 | 1.75 | 0.2406 |
| 17 | 1.47 | -1.8207 | 3.79 | 0.5047 |
| 18 | 0.22 | -2.0953 | 2.58 | 0.2608 |
| 19 | 2.00 | -2.5536 | 4.74 | 0.1909 |
| 20 | -0.92 | -3.6319 | 2.77 | 0.0622 |
| 21 | 0.60 | -5.0187 | 5.53 | -0.0903 |
| 22 | 3.03 | -4.0567 | 7.29 | 0.2030 |
| MD | -3.77 | 0.19 | ||
| MAD | 3.77 | 0.36 | ||
| RMSD | 4.90 | 0.44 | ||