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 | -30.97 | 0.8699 | -32.78 | -0.9360 |
| 2 | 0.37 | 0.4330 | 1.57 | 1.6282 |
| 3 | 40.10 | 2.8310 | 40.71 | 3.4354 |
| 4 | -16.47 | 2.4708 | -20.45 | -1.5099 |
| 5 | -41.95 | 6.3161 | -44.07 | 4.2004 |
| 6 | -36.32 | 8.7446 | -46.07 | -1.0119 |
| 7 | -26.14 | -1.7418 | -27.60 | -3.2045 |
| 8 | 40.45 | 0.0535 | 38.82 | -1.5830 |
| 9 | -12.81 | 1.7903 | -16.09 | -1.4884 |
| 10 | 22.87 | 4.0659 | 18.81 | 0.0128 |
| 11 | -23.68 | 7.1178 | -31.24 | -0.4450 |
| 12 | 18.18 | 0.5845 | 16.13 | -1.4693 |
| MD | 2.79 | -0.20 | ||
| MAD | 3.08 | 1.74 | ||
| RMSD | 4.14 | 2.11 | ||