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 | -5.55 | -5.6873 | -1.96 | -2.1043 |
| 2 | -2.52 | -3.4233 | -1.40 | -2.3043 |
| 3 | -5.82 | -6.9743 | 0.02 | -1.1293 |
| 4 | -3.84 | -4.6325 | -1.22 | -2.0145 |
| 5 | -5.05 | -6.3608 | 0.18 | -1.1288 |
| 6 | -1.28 | -3.1534 | -0.63 | -2.4974 |
| 7 | 0.20 | -2.1722 | 0.98 | -1.3872 |
| 8 | -4.66 | -6.7285 | 0.72 | -1.3535 |
| 9 | -2.78 | -5.2917 | 0.48 | -2.0307 |
| 10 | -2.82 | -4.8576 | -0.34 | -2.3796 |
| MD | -4.93 | -1.83 | ||
| MAD | 4.93 | 1.83 | ||
| RMSD | 5.16 | 1.90 | ||
| max | -2.17 | -1.13 | ||
| min | -6.97 | -2.50 | ||