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.
TPSS0 | TPSS0-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -4.12 | -4.2646 | -0.70 | -0.8365 |
2 | -1.92 | -2.8196 | -0.31 | -1.2090 |
3 | -4.08 | -5.2266 | 1.23 | 0.0778 |
4 | -2.65 | -3.4366 | 0.11 | -0.6755 |
5 | -3.61 | -4.9162 | 0.94 | -0.3721 |
6 | -0.73 | -2.5985 | 0.76 | -1.1115 |
7 | 1.05 | -1.3211 | 1.84 | -0.5265 |
8 | -3.04 | -5.1053 | 1.84 | -0.2308 |
9 | -1.26 | -3.7738 | 1.78 | -0.7254 |
10 | -1.29 | -3.3283 | 1.33 | -0.7080 |
MD | -3.68 | -0.63 | ||
MAD | 3.68 | 0.65 | ||
RMSD | 3.86 | 0.73 |