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 | 31.92 | -3.8757 | 33.49 | -2.3147 |
| 2 | 40.31 | -12.2890 | 43.37 | -9.2320 |
| 3 | 18.45 | -12.9454 | 23.73 | -7.6744 |
| 4 | 14.18 | -14.2151 | 22.01 | -6.3851 |
| 5 | 28.91 | -8.8862 | 33.07 | -4.7292 |
| 6 | 17.91 | -12.0902 | 24.74 | -5.2612 |
| 7 | 5.71 | -15.6917 | 15.80 | -5.5977 |
| MD | -11.43 | -5.88 | ||
| MAD | 11.43 | 5.88 | ||
| RMSD | 11.99 | 6.23 | ||
| max | -3.88 | -2.31 | ||
| min | -15.69 | -9.23 | ||