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.
PBE38 | PBE38-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.09 | -1.2110 | 1.41 | 0.1120 |
2 | 0.02 | -1.9531 | 2.13 | 0.1615 |
3 | -0.06 | -2.8481 | 3.00 | 0.2070 |
4 | -0.10 | -3.7779 | 3.94 | 0.2559 |
5 | -0.22 | -4.8342 | 4.79 | 0.1785 |
6 | -0.29 | -5.8859 | 5.84 | 0.2416 |
MD | -3.42 | 0.19 | ||
MAD | 3.42 | 0.19 | ||
RMSD | 3.78 | 0.20 |