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.
| revPBE0 | revPBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 13.81 | 22.8123 | -5.19 | 3.8058 |
| 2 | -75.06 | -16.5555 | -60.95 | -2.4512 |
| 3 | 8.51 | 10.4110 | 1.27 | 3.1655 |
| 4 | 27.14 | 18.9366 | 13.82 | 5.6248 |
| 5 | -7.78 | -4.6754 | -3.50 | -0.4039 |
| 6 | -20.44 | -20.8377 | -0.09 | -0.4891 |
| MD | 1.68 | 1.54 | ||
| MAD | 15.70 | 2.66 | ||
| RMSD | 16.92 | 3.23 | ||