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 | 25.19 | 34.1890 | 3.77 | 12.7713 |
| 2 | -73.50 | -14.9969 | -57.44 | 1.0615 |
| 3 | 10.09 | 11.9915 | 1.58 | 3.4847 |
| 4 | 29.69 | 21.4944 | 13.93 | 5.7256 |
| 5 | -8.30 | -5.2027 | -3.47 | -0.3671 |
| 6 | -23.85 | -24.2452 | -0.84 | -1.2367 |
| MD | 3.87 | 3.57 | ||
| MAD | 18.69 | 4.11 | ||
| RMSD | 20.87 | 5.93 | ||