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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -42.39 | 22.6857 | -42.33 | 22.7508 |
| 2 | -22.61 | 4.0296 | -22.41 | 4.2350 |
| 3 | -89.08 | 14.8285 | -89.08 | 14.8298 |
| 4 | -46.87 | 5.8678 | -47.08 | 5.6644 |
| 5 | -34.03 | -1.3770 | -33.98 | -1.3317 |
| 6 | -23.19 | 3.5355 | -23.23 | 3.5008 |
| 7 | -21.10 | -0.9937 | -21.20 | -1.0865 |
| 8 | -41.79 | -5.5461 | -41.62 | -5.3807 |
| 9 | -3.80 | -7.7698 | -3.81 | -7.7817 |
| 10 | -26.17 | -6.6592 | -26.22 | -6.7130 |
| 11 | -40.41 | -0.3769 | -40.56 | -0.5264 |
| 12 | -28.08 | -1.9578 | -29.03 | -2.9060 |
| 13 | -14.97 | 0.0834 | -14.98 | 0.0745 |
| 14 | 1.69 | 4.6934 | 1.69 | 4.6941 |
| 15 | -19.49 | -3.3856 | -19.49 | -3.3877 |
| 16 | -5.33 | -2.1271 | -5.34 | -2.1386 |
| 17 | -14.16 | -1.2585 | -14.15 | -1.2492 |
| 18 | -10.80 | -1.3032 | -10.80 | -1.2978 |
| 19 | -3.63 | 2.5663 | -3.64 | 2.5555 |
| 20 | -19.43 | -2.9282 | -19.26 | -2.7609 |
| 21 | -36.95 | -5.3482 | -36.95 | -5.3483 |
| 22 | 0.41 | -5.1907 | 0.42 | -5.1794 |
| 23 | -20.03 | 0.0653 | -19.99 | 0.1130 |
| 24 | 4.92 | 7.3178 | 4.92 | 7.3180 |
| 25 | -10.62 | 3.1817 | -10.60 | 3.1962 |
| 26 | -3.22 | -2.6244 | -3.22 | -2.6239 |
| 27 | -10.00 | 4.4043 | -10.00 | 4.3962 |
| 28 | -4.73 | 6.0741 | -4.89 | 5.9079 |
| 29 | -8.62 | -1.6250 | -8.46 | -1.4631 |
| 30 | -3.36 | -0.0553 | -3.35 | -0.0513 |
| MD | 0.96 | 0.93 | ||
| MAD | 4.33 | 4.35 | ||
| RMSD | 6.28 | 6.28 | ||