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 | -27.44 | 4.4014 | -29.58 | 2.2634 |
| 2 | -4.61 | -4.5528 | -2.69 | -2.6308 |
| 3 | 33.33 | -3.9352 | 34.20 | -3.0662 |
| 4 | -6.48 | 12.4601 | -11.59 | 7.3481 |
| 5 | -40.76 | 7.5096 | -43.08 | 5.1856 |
| 6 | -21.14 | 23.9199 | -33.51 | 11.5509 |
| MD | 6.63 | 3.44 | ||
| MAD | 9.46 | 5.34 | ||
| RMSD | 11.83 | 6.27 | ||
| max | 23.92 | 11.55 | ||
| min | -4.55 | -3.07 | ||