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 | -2.79 | -2.9317 | 0.20 | 0.0569 |
2 | -1.29 | -2.1927 | 0.11 | -0.7919 |
3 | -3.01 | -4.1556 | 1.68 | 0.5332 |
4 | -1.49 | -2.2768 | 0.85 | 0.0605 |
5 | -2.66 | -3.9657 | 1.35 | 0.0401 |
6 | -0.39 | -2.2591 | 0.87 | -1.0019 |
7 | 1.25 | -1.1188 | 1.99 | -0.3798 |
8 | -1.92 | -3.9888 | 2.39 | 0.3245 |
9 | -0.55 | -3.0617 | 2.07 | -0.4355 |
10 | -0.13 | -2.1746 | 2.15 | 0.1118 |
MD | -2.81 | -0.15 | ||
MAD | 2.81 | 0.37 | ||
RMSD | 2.97 | 0.49 |