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.
| PBE38 | PBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -52.16 | -8.3559 | -54.25 | -10.4465 |
| 2 | -70.86 | -11.5645 | -72.04 | -12.7449 |
| 3 | -33.59 | -3.5943 | -36.08 | -6.0809 |
| 4 | -39.20 | -6.1018 | -40.80 | -7.7005 |
| 5 | -41.33 | -4.8332 | -44.19 | -7.6913 |
| 6 | -55.24 | -7.0440 | -57.16 | -8.9631 |
| 7 | -13.74 | 0.6572 | -17.54 | -3.1371 |
| 8 | -16.02 | 0.1805 | -19.62 | -3.4174 |
| 9 | -16.59 | 0.6129 | -20.53 | -3.3346 |
| 10 | -19.05 | 0.1453 | -22.79 | -3.5878 |
| 11 | -32.40 | -0.8010 | -36.61 | -5.0078 |
| 12 | -33.09 | -0.9859 | -37.23 | -5.1261 |
| 13 | -34.90 | -0.7984 | -39.27 | -5.1674 |
| 14 | -35.53 | -1.1318 | -39.81 | -5.4064 |
| MD | -3.12 | -6.27 | ||
| MAD | 3.34 | 6.27 | ||
| RMSD | 4.86 | 6.87 | ||