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 | 29.20 | -6.1403 | 29.33 | -6.0133 |
| 2 | 28.34 | -2.5790 | 27.79 | -3.1300 |
| 3 | 25.84 | -2.4563 | 26.51 | -1.7863 |
| 4 | 34.85 | -4.7086 | 34.37 | -5.1936 |
| 5 | 25.73 | -2.4549 | 25.72 | -2.4599 |
| 6 | 30.93 | -4.7060 | 28.83 | -6.8080 |
| 7 | 22.52 | 0.3845 | 16.89 | -5.2515 |
| 8 | 21.14 | 2.8818 | 15.12 | -3.1402 |
| 9 | 20.41 | 10.6055 | 11.05 | 1.2485 |
| 10 | 15.43 | -8.1229 | 15.20 | -8.3459 |
| 11 | 23.42 | -2.8762 | 21.72 | -4.5752 |
| 12 | 17.88 | -0.2168 | 15.67 | -2.4278 |
| 13 | 14.72 | 2.5227 | 11.77 | -0.4313 |
| 14 | 10.64 | -0.4633 | 8.26 | -2.8363 |
| 15 | 7.39 | 2.0888 | 4.60 | -0.7032 |
| 16 | 7.13 | 3.1283 | 3.81 | -0.1867 |
| 17 | 13.62 | 2.1232 | 10.44 | -1.0638 |
| 18 | 8.13 | 4.1318 | 4.14 | 0.1448 |
| 19 | 3.35 | 4.7517 | -0.88 | 0.5237 |
| 20 | 21.18 | 6.1921 | 15.18 | 0.1961 |
| 21 | 19.73 | 6.1999 | 13.84 | 0.3139 |
| 22 | 27.00 | 7.1930 | 22.24 | 2.4280 |
| 23 | 33.12 | 7.7702 | 27.71 | 2.3512 |
| 24 | 25.87 | 7.7709 | 20.39 | 2.2839 |
| 25 | 25.77 | 7.5747 | 19.79 | 1.5947 |
| 26 | 36.33 | 8.2577 | 31.22 | 3.1487 |
| MD | 1.88 | -1.54 | ||
| MAD | 4.55 | 2.64 | ||
| RMSD | 5.32 | 3.42 | ||
| max | 10.61 | 3.15 | ||
| min | -8.12 | -8.35 | ||