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 | 38.20 | 2.3973 | 39.01 | 3.2062 |
2 | 47.59 | -5.0122 | 48.78 | -3.8216 |
3 | 29.63 | -1.7697 | 32.89 | 1.4875 |
4 | 26.66 | -1.7363 | 31.29 | 2.8868 |
5 | 36.57 | -1.2301 | 39.05 | 1.2541 |
6 | 28.97 | -1.0338 | 32.73 | 2.7335 |
7 | 20.57 | -0.8347 | 25.78 | 4.3818 |
MD | -1.32 | 1.73 | ||
MAD | 2.00 | 2.82 | ||
RMSD | 2.40 | 3.02 |