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 | 1.79 | 2.7875 | 2.34 | 3.3405 |
| 2 | -51.29 | -37.9948 | -37.96 | -24.6578 |
| 3 | -1.57 | 12.7287 | -1.71 | 12.5897 |
| 4 | 15.56 | 34.7578 | -10.91 | 8.2858 |
| 5 | 15.22 | 34.7153 | 11.00 | 30.4953 |
| 6 | -27.21 | -0.3150 | -27.73 | -0.8280 |
| 7 | -20.35 | 17.7465 | -23.56 | 14.5375 |
| 8 | -99.55 | -11.1457 | -99.71 | -11.3127 |
| 9 | -70.30 | 30.7028 | -76.69 | 24.3058 |
| MD | 9.33 | 6.31 | ||
| MAD | 20.32 | 14.48 | ||
| RMSD | 24.51 | 17.34 | ||
| max | 34.76 | 30.50 | ||
| min | -37.99 | -24.66 | ||