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 | 34.66 | -1.1354 | 37.14 | 1.3417 |
| 2 | 35.15 | -17.4519 | 38.66 | -13.9409 |
| 3 | 20.48 | -10.9174 | 29.67 | -1.7307 |
| 4 | 18.52 | -9.8774 | 30.72 | 2.3229 |
| 5 | 31.57 | -6.2264 | 37.43 | -0.3726 |
| 6 | 22.13 | -7.8672 | 31.55 | 1.5491 |
| 7 | 11.60 | -9.7952 | 25.15 | 3.7521 |
| MD | -9.04 | -1.01 | ||
| MAD | 9.04 | 3.57 | ||
| RMSD | 10.14 | 5.62 | ||