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.
TPSS | TPSS-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -0.42 | -1.7225 | 1.56 | 0.2617 |
2 | -0.71 | -2.6820 | 2.27 | 0.3023 |
3 | -1.15 | -3.9373 | 3.27 | 0.4775 |
4 | -1.56 | -5.2402 | 4.17 | 0.4896 |
5 | -2.01 | -6.6171 | 5.15 | 0.5354 |
6 | -2.53 | -8.1271 | 5.92 | 0.3244 |
MD | -4.72 | 0.40 | ||
MAD | 4.72 | 0.40 | ||
RMSD | 5.21 | 0.41 |