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 | 8.04 | 17.0376 | -8.98 | 0.0158 |
| 2 | -75.64 | -17.1425 | -63.41 | -4.9116 |
| 3 | 7.67 | 9.5688 | 1.91 | 3.8103 |
| 4 | 25.75 | 17.5517 | 15.23 | 7.0306 |
| 5 | -7.50 | -4.4014 | -3.74 | -0.6396 |
| 6 | -18.68 | -19.0786 | -0.92 | -1.3171 |
| MD | 0.59 | 0.66 | ||
| MAD | 14.13 | 2.95 | ||
| RMSD | 15.09 | 3.88 | ||