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 | 79.82 | 22.3764 | 79.82 | 22.3789 |
| 2 | 43.62 | 8.2832 | 44.89 | 9.5471 |
| 3 | 53.86 | 16.6105 | 54.82 | 17.5729 |
| 4 | 39.95 | 4.6706 | 42.49 | 7.2057 |
| 5 | 26.85 | 4.2842 | 28.46 | 5.8924 |
| 6 | 19.21 | 20.2220 | 18.80 | 19.8101 |
| 7 | 1.93 | 0.8548 | 2.58 | 1.4952 |
| 8 | 4.45 | -5.0453 | 4.53 | -4.9671 |
| 9 | 15.91 | 5.4051 | 16.86 | 6.3641 |
| 10 | 70.62 | 1.0601 | 72.76 | 3.1976 |
| 11 | 122.85 | 28.4902 | 122.96 | 28.6010 |
| MD | 9.75 | 10.65 | ||
| MAD | 10.66 | 11.55 | ||
| RMSD | 14.02 | 14.38 | ||