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.
| oPBE | oPBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -34.67 | 9.1314 | -38.71 | 5.0854 |
| 2 | -54.47 | 4.8280 | -56.45 | 2.8450 |
| 3 | -17.10 | 12.9007 | -22.24 | 7.7627 |
| 4 | -24.82 | 8.2814 | -27.89 | 5.2094 |
| 5 | -24.10 | 12.4042 | -30.13 | 6.3702 |
| 6 | -39.72 | 8.4837 | -43.40 | 4.7967 |
| 7 | 3.65 | 18.0480 | -3.15 | 11.2460 |
| 8 | 1.49 | 17.6922 | -4.83 | 11.3692 |
| 9 | 1.06 | 18.2635 | -6.06 | 11.1395 |
| 10 | -1.44 | 17.7572 | -8.05 | 11.1542 |
| 11 | -13.81 | 17.7883 | -21.88 | 9.7193 |
| 12 | -14.68 | 17.4177 | -22.72 | 9.3787 |
| 13 | -16.14 | 17.9612 | -24.56 | 9.5382 |
| 14 | -16.95 | 17.4461 | -25.33 | 9.0741 |
| MD | 14.17 | 8.19 | ||
| MAD | 14.17 | 8.19 | ||
| RMSD | 14.89 | 8.64 | ||
| max | 18.26 | 11.37 | ||
| min | 4.83 | 2.85 | ||