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.
mPWLYP | mPWLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -0.06 | -1.3590 | 1.62 | 0.3238 |
2 | -0.27 | -2.2416 | 2.34 | 0.3701 |
3 | -0.59 | -3.3794 | 3.23 | 0.4434 |
4 | -0.88 | -4.5570 | 4.11 | 0.4346 |
5 | -1.24 | -5.8464 | 4.98 | 0.3723 |
6 | -1.71 | -7.3150 | 5.73 | 0.1314 |
MD | -4.12 | 0.35 | ||
MAD | 4.12 | 0.35 | ||
RMSD | 4.60 | 0.36 |