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.
| oBLYP | oBLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -5.26 | -5.4011 | -1.68 | -1.8181 |
| 2 | -1.82 | -2.7196 | -0.70 | -1.6006 |
| 3 | -5.02 | -6.1745 | 0.82 | -0.3295 |
| 4 | -3.56 | -4.3513 | -0.94 | -1.7333 |
| 5 | -4.28 | -5.5892 | 0.95 | -0.3572 |
| 6 | -0.54 | -2.4114 | 0.11 | -1.7554 |
| 7 | 0.68 | -1.6934 | 1.46 | -0.9084 |
| 8 | -3.68 | -5.7475 | 1.70 | -0.3725 |
| 9 | -2.16 | -4.6733 | 1.10 | -1.4123 |
| 10 | -2.56 | -4.6046 | -0.09 | -2.1266 |
| MD | -4.34 | -1.24 | ||
| MAD | 4.34 | 1.24 | ||
| RMSD | 4.58 | 1.40 | ||
| max | -1.69 | -0.33 | ||
| min | -6.17 | -2.13 | ||