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.
| BLYP | BLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 35.73 | 44.7256 | 9.49 | 18.4926 |
| 2 | -75.61 | -17.1076 | -57.94 | 0.5554 |
| 3 | 9.85 | 11.7547 | -2.64 | -0.7393 |
| 4 | 29.08 | 19.6775 | 4.48 | -4.9225 |
| 5 | -8.07 | -5.8731 | -1.52 | 0.6839 |
| 6 | -21.39 | -24.9932 | 6.54 | 2.9428 |
| MD | 4.70 | 2.84 | ||
| MAD | 20.69 | 4.72 | ||
| RMSD | 24.07 | 7.92 | ||
| max | 44.73 | 18.49 | ||
| min | -24.99 | -4.92 | ||