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 | -1.06 | -2.3604 | 1.57 | 0.2656 |
| 2 | -1.64 | -3.6087 | 2.34 | 0.3689 |
| 3 | -2.47 | -5.2590 | 3.30 | 0.5087 |
| 4 | -3.25 | -6.9349 | 4.31 | 0.6289 |
| 5 | -4.11 | -8.7247 | 5.28 | 0.6716 |
| 6 | -5.08 | -10.6838 | 6.41 | 0.8112 |
| MD | -6.26 | 0.54 | ||
| MAD | 6.26 | 0.54 | ||
| RMSD | 6.89 | 0.57 | ||