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 | -0.16 | -1.4621 | 1.33 | 0.0256 |
2 | -0.34 | -2.3076 | 2.02 | 0.0503 |
3 | -0.46 | -3.2524 | 2.94 | 0.1494 |
4 | -0.57 | -4.2457 | 3.93 | 0.2503 |
5 | -0.76 | -5.3699 | 4.82 | 0.2130 |
6 | -0.83 | -6.4312 | 6.02 | 0.4241 |
MD | -3.84 | 0.19 | ||
MAD | 3.84 | 0.19 | ||
RMSD | 4.21 | 0.23 |