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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -42.42 | 1.3755 | -44.51 | -0.7057 |
| 2 | -61.91 | -2.6125 | -63.18 | -3.8767 |
| 3 | -24.61 | 5.3934 | -27.04 | 2.9576 |
| 4 | -31.97 | 1.1257 | -33.59 | -0.4900 |
| 5 | -32.04 | 4.4591 | -34.93 | 1.5735 |
| 6 | -47.50 | 0.6976 | -49.51 | -1.3074 |
| 7 | -3.74 | 10.6637 | -7.53 | 6.8686 |
| 8 | -5.79 | 10.4101 | -9.32 | 6.8753 |
| 9 | -6.35 | 10.8467 | -10.25 | 6.9546 |
| 10 | -8.78 | 10.4179 | -12.41 | 6.7896 |
| 11 | -22.02 | 9.5808 | -26.17 | 5.4261 |
| 12 | -22.87 | 9.2280 | -26.96 | 5.1419 |
| 13 | -24.40 | 9.7014 | -28.66 | 5.4410 |
| 14 | -25.20 | 9.1988 | -29.36 | 5.0390 |
| MD | 6.46 | 3.33 | ||
| MAD | 6.84 | 4.25 | ||
| RMSD | 7.85 | 4.84 | ||