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.
LC-ωPBE | LC-ωPBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -0.04 | -0.1197 | 0.04 | -0.0366 |
2 | -0.12 | -0.4046 | 0.16 | -0.1220 |
3 | -0.14 | -0.5363 | 0.34 | -0.0556 |
4 | -0.20 | -0.7574 | 0.54 | -0.0212 |
5 | -0.18 | -0.8277 | 0.71 | 0.0611 |
6 | -0.16 | -0.9517 | 0.93 | 0.1414 |
MD | -0.60 | -0.01 | ||
MAD | 0.60 | 0.07 | ||
RMSD | 0.66 | 0.09 |