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 | -1.27 | 0.6305 | -2.75 | -0.8524 |
| 2 | -1.01 | -8.7519 | -2.38 | -10.1177 |
| 3 | -63.37 | 0.4288 | -64.09 | -0.2944 |
| 4 | -1.91 | 0.0251 | -3.82 | -1.8761 |
| 5 | -4.50 | -7.8673 | -6.85 | -10.2158 |
| 6 | -52.72 | 4.4266 | -54.21 | 2.9369 |
| MD | -1.85 | -3.40 | ||
| MAD | 3.69 | 4.38 | ||
| RMSD | 5.14 | 6.05 | ||