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 | 0.04 | -0.0440 | 0.14 | 0.0638 |
| 2 | -0.07 | -0.3520 | 0.24 | -0.0375 |
| 3 | -0.15 | -0.5513 | 0.35 | -0.0456 |
| 4 | -0.20 | -0.7569 | 0.56 | -0.0042 |
| 5 | -0.21 | -0.8639 | 0.69 | 0.0386 |
| 6 | -0.21 | -0.9968 | 0.90 | 0.1052 |
| MD | -0.59 | 0.02 | ||
| MAD | 0.59 | 0.05 | ||
| RMSD | 0.68 | 0.06 | ||