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 | -0.01 | -0.0944 | 0.12 | 0.0373 |
2 | -0.18 | -0.4559 | 0.26 | -0.0250 |
3 | -0.28 | -0.6810 | 0.35 | -0.0530 |
4 | -0.35 | -0.9105 | 0.51 | -0.0468 |
5 | -0.38 | -1.0259 | 0.62 | -0.0327 |
6 | -0.38 | -1.1682 | 0.78 | -0.0057 |
MD | -0.72 | -0.02 | ||
MAD | 0.72 | 0.03 | ||
RMSD | 0.81 | 0.04 |