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.
| PBEsol | PBEsol-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -40.54 | -8.7045 | -40.97 | -9.1349 |
| 2 | 5.49 | 5.5472 | 5.76 | 5.8171 |
| 3 | 42.02 | 4.7537 | 42.16 | 4.8873 |
| 4 | -26.19 | -7.2544 | -27.27 | -8.3301 |
| 5 | -46.56 | 1.7132 | -47.34 | 0.9317 |
| 6 | -55.21 | -10.1526 | -58.16 | -13.0962 |
| 7 | -36.11 | -11.7074 | -36.56 | -12.1605 |
| 8 | 35.58 | -4.8245 | 35.20 | -5.1994 |
| 9 | -18.97 | -4.3748 | -20.46 | -5.8567 |
| 10 | 19.02 | 0.2207 | 18.01 | -0.7917 |
| 11 | -30.69 | 0.1069 | -33.59 | -2.7859 |
| 12 | 16.70 | -0.9007 | 16.13 | -1.4672 |
| MD | -2.96 | -3.93 | ||
| MAD | 5.02 | 5.87 | ||
| RMSD | 6.25 | 7.09 | ||