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 | 2.51 | -0.6644 | 3.63 | 0.4616 |
| 2 | 5.06 | 0.0388 | 5.76 | 0.7388 |
| 3 | 17.28 | -1.3267 | 19.40 | 0.7903 |
| 4 | 14.00 | -1.9589 | 16.34 | 0.3831 |
| 5 | 17.76 | -2.8882 | 20.75 | 0.0968 |
| 6 | 14.10 | -2.6069 | 17.77 | 1.0591 |
| 7 | 13.07 | -3.3034 | 17.00 | 0.6346 |
| 8 | -0.41 | -0.9392 | 0.42 | -0.1122 |
| 9 | -0.54 | -2.0461 | 1.59 | 0.0809 |
| 10 | -0.81 | -2.3081 | 1.35 | -0.1541 |
| 11 | -3.62 | -6.3486 | 2.03 | -0.6986 |
| 12 | -2.40 | -6.8226 | 3.66 | -0.7586 |
| 13 | 0.89 | -9.2305 | 9.59 | -0.5325 |
| 14 | -4.50 | -9.7208 | 3.90 | -1.3208 |
| 15 | -1.28 | -13.5142 | 11.49 | -0.7352 |
| 16 | 0.65 | -0.8843 | 1.61 | 0.0787 |
| 17 | 1.45 | -1.8269 | 3.65 | 0.3651 |
| 18 | 0.17 | -2.1829 | 2.39 | 0.0351 |
| 19 | 1.72 | -2.7412 | 4.56 | 0.1048 |
| 20 | -1.08 | -3.8185 | 2.45 | -0.2935 |
| 21 | 0.47 | -5.2625 | 5.35 | -0.3755 |
| 22 | 2.98 | -4.0747 | 6.93 | -0.1187 |
| MD | -3.84 | -0.01 | ||
| MAD | 3.84 | 0.45 | ||
| RMSD | 5.08 | 0.57 | ||
| max | 0.04 | 1.06 | ||
| min | -13.51 | -1.32 | ||