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 | -0.33 | -1.6295 | 1.42 | 0.1159 |
2 | -0.58 | -2.5472 | 2.14 | 0.1671 |
3 | -0.92 | -3.7146 | 3.04 | 0.2456 |
4 | -1.24 | -4.9206 | 3.94 | 0.2602 |
5 | -1.61 | -6.2231 | 4.83 | 0.2240 |
6 | -1.98 | -7.5809 | 5.78 | 0.1784 |
MD | -4.44 | 0.20 | ||
MAD | 4.44 | 0.20 | ||
RMSD | 4.89 | 0.20 |