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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| B3LYP | B3LYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 76.75 | 19.3088 | 76.75 | 19.3098 |
| 2 | 41.92 | 6.5780 | 43.99 | 8.6540 |
| 3 | 49.49 | 12.2424 | 50.82 | 13.5714 |
| 4 | 34.99 | -0.2868 | 40.13 | 4.8512 |
| 5 | 25.14 | 2.5706 | 27.37 | 4.7986 |
| 6 | 10.04 | 11.0548 | 9.60 | 10.6098 |
| 7 | 1.09 | 0.0111 | 1.99 | 0.9051 |
| 8 | 1.58 | -7.9206 | 9.86 | 0.3584 |
| 9 | 12.50 | 1.9999 | 13.65 | 3.1489 |
| 10 | 70.66 | 1.1036 | 71.30 | 1.7416 |
| 11 | 115.02 | 20.6556 | 115.52 | 21.1566 |
| MD | 6.12 | 8.10 | ||
| MAD | 7.61 | 8.10 | ||
| RMSD | 10.40 | 10.67 | ||
| max | 20.66 | 21.16 | ||
| min | -7.92 | 0.36 | ||