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 | -5.57 | -5.7137 | -1.44 | -1.5797 |
| 2 | -1.90 | -2.8030 | -0.71 | -1.6080 |
| 3 | -6.10 | -7.2492 | 1.02 | -0.1312 |
| 4 | -3.80 | -4.5865 | -0.79 | -1.5755 |
| 5 | -5.22 | -6.5341 | 1.32 | 0.0079 |
| 6 | -0.67 | -2.5357 | 0.17 | -1.6987 |
| 7 | 0.44 | -1.9255 | 1.56 | -0.8145 |
| 8 | -4.69 | -6.7594 | 1.81 | -0.2564 |
| 9 | -2.80 | -5.3093 | 1.28 | -1.2293 |
| 10 | -2.90 | -4.9357 | 0.13 | -1.9147 |
| MD | -4.84 | -1.08 | ||
| MAD | 4.84 | 1.08 | ||
| RMSD | 5.15 | 1.28 | ||
| max | -1.93 | 0.01 | ||
| min | -7.25 | -1.91 | ||