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 | 1.29 | -0.2340 | 1.60 | 0.0778 |
2 | 2.39 | 0.7768 | 2.29 | 0.6838 |
3 | 2.54 | 0.5906 | 2.69 | 0.7372 |
4 | 2.05 | 0.2592 | 2.25 | 0.4599 |
5 | 2.11 | 0.0072 | 2.28 | 0.1835 |
6 | 2.60 | 0.6669 | 2.52 | 0.5828 |
7 | 1.86 | -0.3165 | 2.10 | -0.0731 |
8 | 2.09 | -0.2692 | 2.28 | -0.0769 |
9 | 3.26 | 0.7013 | 3.32 | 0.7603 |
10 | 3.37 | 0.6967 | 3.36 | 0.6885 |
MD | 0.29 | 0.40 | ||
MAD | 0.45 | 0.43 | ||
RMSD | 0.52 | 0.52 |