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.
| revPBE38 | revPBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.64 | -1.9405 | 1.70 | 0.3979 |
| 2 | -1.03 | -3.0021 | 2.42 | 0.4508 |
| 3 | -1.56 | -4.3497 | 3.50 | 0.7128 |
| 4 | -2.04 | -5.7167 | 4.59 | 0.9066 |
| 5 | -2.61 | -7.2187 | 5.59 | 0.9836 |
| 6 | -3.15 | -8.7544 | 6.71 | 1.1135 |
| MD | -5.16 | 0.76 | ||
| MAD | 5.16 | 0.76 | ||
| RMSD | 5.67 | 0.81 | ||