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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| OPBE | OPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.32 | 2.3237 | 2.27 | 3.2664 |
| 2 | 21.41 | 34.7111 | 31.91 | 45.2099 |
| 3 | -1.30 | 12.9986 | -1.49 | 12.8059 |
| 4 | 6.25 | 25.4521 | -24.93 | -5.7338 |
| 5 | -45.05 | -25.5514 | -48.88 | -29.3777 |
| 6 | 14.77 | 41.6700 | 12.53 | 39.4291 |
| 7 | -34.48 | 3.6227 | -41.11 | -3.0131 |
| 8 | -115.21 | -26.8092 | -115.69 | -27.2883 |
| 9 | -92.05 | 8.9469 | -109.04 | -8.0368 |
| MD | 8.60 | 3.03 | ||
| MAD | 20.23 | 19.35 | ||
| RMSD | 24.10 | 24.69 | ||