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.
revPBE0 | revPBE0-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -0.78 | -2.0788 | 1.65 | 0.3500 |
2 | -1.23 | -3.2028 | 2.42 | 0.4544 |
3 | -1.86 | -4.6519 | 3.45 | 0.6643 |
4 | -2.44 | -6.1222 | 4.53 | 0.8502 |
5 | -3.11 | -7.7211 | 5.54 | 0.9286 |
6 | -3.80 | -9.3966 | 6.75 | 1.1480 |
MD | -5.53 | 0.73 | ||
MAD | 5.53 | 0.73 | ||
RMSD | 6.08 | 0.78 |