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.
OPBE | OPBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 18.41 | 27.4067 | -13.94 | -4.9356 |
2 | -75.85 | -17.3468 | -51.90 | 6.5986 |
3 | 14.15 | 16.0473 | 1.10 | 2.9950 |
4 | 38.06 | 29.8623 | 12.89 | 4.6931 |
5 | -10.57 | -7.4699 | -3.44 | -0.3355 |
6 | -35.32 | -35.7232 | -1.77 | -2.1657 |
MD | 2.13 | 1.14 | ||
MAD | 22.31 | 3.62 | ||
RMSD | 24.27 | 4.16 |