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.
CAM-B3LYP | CAM-B3LYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.03 | -1.2666 | 1.43 | 0.1289 |
2 | -0.08 | -2.0458 | 2.14 | 0.1718 |
3 | -0.14 | -2.9322 | 3.06 | 0.2667 |
4 | -0.20 | -3.8777 | 4.04 | 0.3564 |
5 | -0.33 | -4.9429 | 4.93 | 0.3179 |
6 | -0.42 | -6.0237 | 6.05 | 0.4487 |
MD | -3.51 | 0.28 | ||
MAD | 3.51 | 0.28 | ||
RMSD | 3.88 | 0.30 |