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.
| revPBE0 | revPBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 172.32 | 4.5162 | 172.55 | 4.7504 |
| 2 | 200.50 | 7.0979 | 200.93 | 7.5284 |
| 3 | 218.03 | 8.3304 | 218.47 | 8.7704 |
| 4 | 229.18 | 9.4800 | 229.63 | 9.9285 |
| 5 | 214.37 | 2.4696 | 214.44 | 2.5437 |
| 6 | 174.22 | 2.6239 | 174.27 | 2.6664 |
| 7 | 162.51 | 5.1053 | 162.70 | 5.2969 |
| 8 | 159.01 | 2.2086 | 159.39 | 2.5881 |
| 9 | 194.89 | 2.1897 | 195.54 | 2.8397 |
| 10 | 177.06 | 2.8556 | 177.23 | 3.0323 |
| 11 | 140.68 | 2.8774 | 140.75 | 2.9457 |
| 12 | 107.67 | 1.3714 | 107.67 | 1.3717 |
| MD | 4.26 | 4.52 | ||
| MAD | 4.26 | 4.52 | ||
| RMSD | 4.98 | 5.25 | ||