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 | -0.56 | 1.3422 | -2.65 | -0.7479 |
| 2 | 3.34 | -4.4004 | 0.27 | -7.4747 |
| 3 | -55.14 | 8.6579 | -56.68 | 7.1187 |
| 4 | -0.90 | 1.0391 | -3.59 | -1.6539 |
| 5 | 0.17 | -3.2033 | -4.52 | -7.8949 |
| 6 | -44.04 | 13.1113 | -47.01 | 10.1381 |
| MD | 2.76 | -0.09 | ||
| MAD | 5.29 | 5.84 | ||
| RMSD | 6.82 | 6.77 | ||