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.
PBEsol | PBEsol-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.40 | -0.8951 | 1.41 | 0.1072 |
2 | 0.57 | -1.4021 | 2.21 | 0.2364 |
3 | 0.71 | -2.0753 | 3.08 | 0.2923 |
4 | 0.91 | -2.7680 | 4.05 | 0.3659 |
5 | 1.07 | -3.5449 | 4.97 | 0.3569 |
6 | 1.33 | -4.2671 | 6.10 | 0.4977 |
MD | -2.49 | 0.31 | ||
MAD | 2.49 | 0.31 | ||
RMSD | 2.75 | 0.33 |