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.
MPW1B95 | MPW1B95-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 4.73 | 13.7290 | -4.22 | 4.7790 |
2 | -68.33 | -9.8304 | -62.07 | -3.5666 |
3 | 2.28 | 4.1827 | -0.84 | 1.0580 |
4 | 14.49 | 6.2916 | 8.69 | 0.4946 |
5 | -5.04 | -1.9425 | -2.95 | 0.1542 |
6 | -6.68 | -7.0771 | 2.62 | 2.2221 |
MD | 0.89 | 0.86 | ||
MAD | 7.18 | 2.05 | ||
RMSD | 8.12 | 2.64 |