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 | 76.75 | 19.3088 | 76.75 | 19.3122 |
| 2 | 41.92 | 6.5780 | 43.42 | 8.0775 |
| 3 | 49.49 | 12.2424 | 50.74 | 13.4885 |
| 4 | 34.99 | -0.2868 | 38.13 | 2.8528 |
| 5 | 25.14 | 2.5706 | 27.08 | 4.5062 |
| 6 | 10.04 | 11.0548 | 9.49 | 10.4968 |
| 7 | 1.09 | 0.0111 | 1.82 | 0.7353 |
| 8 | 1.58 | -7.9206 | 1.79 | -7.7124 |
| 9 | 12.50 | 1.9999 | 13.77 | 3.2686 |
| 10 | 70.66 | 1.1036 | 73.74 | 4.1843 |
| 11 | 115.02 | 20.6556 | 115.14 | 20.7767 |
| MD | 6.12 | 7.27 | ||
| MAD | 7.61 | 8.67 | ||
| RMSD | 10.40 | 10.78 | ||