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 | -0.13 | -0.2100 | 0.06 | -0.0238 |
| 2 | -0.54 | -0.8168 | 0.19 | -0.0910 |
| 3 | -0.80 | -1.1965 | 0.36 | -0.0365 |
| 4 | -1.04 | -1.5984 | 0.67 | 0.1141 |
| 5 | -1.11 | -1.7564 | 0.90 | 0.2493 |
| 6 | -1.24 | -2.0342 | 1.16 | 0.3674 |
| MD | -1.27 | 0.10 | ||
| MAD | 1.27 | 0.15 | ||
| RMSD | 1.41 | 0.19 | ||