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.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 34.55 | -1.2503 | 36.21 | 0.4150 |
| 2 | 38.82 | -13.7782 | 41.10 | -11.4955 |
| 3 | 21.40 | -9.9958 | 27.11 | -4.2859 |
| 4 | 18.48 | -9.9151 | 25.76 | -2.6429 |
| 5 | 31.71 | -6.0903 | 35.81 | -1.9908 |
| 6 | 21.82 | -8.1795 | 28.39 | -1.6086 |
| 7 | 10.88 | -10.5248 | 20.28 | -1.1247 |
| MD | -8.53 | -3.25 | ||
| MAD | 8.53 | 3.37 | ||
| RMSD | 9.29 | 4.86 | ||