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 | -0.70 | -1.9915 | 1.07 | -0.2160 |
| 2 | 1.05 | -1.3745 | 2.42 | 0.0035 |
| 3 | -0.45 | -1.8541 | 1.23 | -0.1712 |
| 4 | -0.41 | -1.2605 | 0.74 | -0.1132 |
| 5 | -0.45 | -1.6068 | 0.89 | -0.2703 |
| 6 | -0.49 | -1.9133 | 0.82 | -0.5972 |
| 7 | 0.00 | -0.6913 | 0.68 | -0.0060 |
| 8 | -0.97 | -2.2852 | 1.02 | -0.2967 |
| 9 | -0.47 | -1.1476 | 0.63 | -0.0484 |
| 10 | -0.27 | -0.7093 | 0.25 | -0.1866 |
| 11 | -0.62 | -1.4179 | 0.85 | 0.0451 |
| 12 | -0.69 | -1.7283 | 1.13 | 0.0860 |
| 13 | -0.98 | -2.2657 | 1.25 | -0.0382 |
| 14 | -0.52 | -1.2179 | 0.76 | 0.0586 |
| 15 | -0.90 | -2.1987 | 0.82 | -0.4759 |
| 16 | 0.80 | -0.8952 | 1.50 | -0.1995 |
| 17 | 0.08 | -1.0641 | 1.06 | -0.0781 |
| 18 | 1.11 | -1.0901 | 2.15 | -0.0506 |
| 19 | 0.92 | -1.1539 | 2.10 | 0.0263 |
| 20 | 0.34 | -1.2955 | 1.66 | 0.0246 |
| 21 | 1.33 | -1.4749 | 2.79 | -0.0123 |
| 22 | -0.75 | -1.3320 | 0.55 | -0.0290 |
| 23 | -0.11 | -0.7860 | 0.58 | -0.1030 |
| 24 | -0.55 | -1.0486 | 0.36 | -0.1370 |
| 25 | -0.29 | -1.5260 | 1.05 | -0.1861 |
| 26 | -0.37 | -1.6067 | 1.02 | -0.2196 |
| 27 | -0.42 | -1.2622 | 0.99 | 0.1523 |
| 28 | 1.92 | -1.3687 | 3.42 | 0.1274 |
| MD | -1.41 | -0.10 | ||
| MAD | 1.41 | 0.14 | ||
| RMSD | 1.48 | 0.20 | ||