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 | 32.12 | 2.9213 | 32.12 | 2.9213 |
| 2 | 42.20 | 8.4959 | 42.20 | 8.4959 |
| 3 | 85.16 | 6.7611 | 85.16 | 6.7611 |
| 4 | 29.19 | -2.9109 | 29.19 | -2.9109 |
| 5 | 21.45 | 4.1460 | 21.45 | 4.1460 |
| 6 | 49.27 | 1.2682 | 49.27 | 1.2682 |
| 7 | 82.73 | -0.7693 | 82.73 | -0.7693 |
| 8 | 31.43 | 3.5289 | 31.43 | 3.5289 |
| 9 | 18.08 | 4.6833 | 17.97 | 4.5733 |
| 10 | 2.79 | 1.5931 | 2.68 | 1.4791 |
| 11 | 14.42 | 6.1167 | 14.42 | 6.1167 |
| 12 | 19.70 | 2.8998 | 19.70 | 2.8978 |
| 13 | 45.62 | 3.9209 | 45.62 | 3.9209 |
| 14 | 27.17 | -2.1323 | 27.17 | -2.1323 |
| 15 | 24.65 | -0.4453 | 24.65 | -0.4493 |
| 16 | 29.94 | -1.4563 | 30.12 | -1.2813 |
| 17 | 24.49 | 0.9931 | 24.49 | 0.9941 |
| 18 | 27.65 | -1.1531 | 27.66 | -1.1431 |
| 19 | 52.07 | -2.1295 | 52.07 | -2.1295 |
| 20 | 11.76 | 2.2597 | 11.76 | 2.2597 |
| 21 | 6.62 | 6.8245 | 6.62 | 6.8245 |
| 22 | 86.78 | -2.7219 | 86.78 | -2.7219 |
| 23 | 25.89 | 0.9892 | 25.89 | 0.9892 |
| 24 | 34.50 | -3.5021 | 34.50 | -3.5011 |
| 25 | 61.88 | 7.1849 | 61.93 | 7.2299 |
| MD | 1.89 | 1.89 | ||
| MAD | 3.27 | 3.26 | ||
| RMSD | 3.95 | 3.94 | ||
| max | 8.50 | 8.50 | ||
| min | -3.50 | -3.50 | ||