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.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -5.85 | -5.9884 | -0.67 | -0.8063 |
| 2 | -2.76 | -3.6609 | -0.60 | -1.5035 |
| 3 | -6.70 | -7.8471 | 1.20 | 0.0464 |
| 4 | -4.08 | -4.8653 | -0.06 | -0.8521 |
| 5 | -5.83 | -7.1375 | 1.07 | -0.2426 |
| 6 | -1.55 | -3.4157 | 0.35 | -1.5246 |
| 7 | -0.03 | -2.3990 | 1.51 | -0.8626 |
| 8 | -5.51 | -7.5828 | 1.89 | -0.1802 |
| 9 | -3.31 | -5.8222 | 1.21 | -1.2951 |
| 10 | -3.07 | -5.1084 | 1.23 | -0.8128 |
| MD | -5.38 | -0.80 | ||
| MAD | 5.38 | 0.81 | ||
| RMSD | 5.66 | 0.96 | ||