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 | 25.52 | -15.0650 | 31.27 | -9.3186 |
| 2 | 7.22 | -4.4563 | 6.97 | -4.7125 |
| 3 | 29.60 | -5.3431 | 30.46 | -4.4781 |
| 4 | 26.07 | 0.1813 | 25.69 | -0.1971 |
| 5 | 10.55 | -8.2421 | 13.43 | -5.3641 |
| 6 | 44.89 | 26.5875 | 38.78 | 20.4829 |
| 7 | 17.43 | -4.8797 | 18.73 | -3.5788 |
| 8 | 5.52 | -2.3914 | 5.91 | -1.9956 |
| 9 | 30.26 | -7.8711 | 30.68 | -7.4539 |
| 10 | 0.06 | -0.9047 | 0.04 | -0.9151 |
| 11 | 30.98 | -4.0970 | 31.10 | -3.9764 |
| 12 | 6.45 | 1.2496 | 7.00 | 1.8048 |
| 13 | 0.73 | -3.1424 | 1.51 | -2.3594 |
| 14 | 24.14 | 1.5472 | 23.48 | 0.8895 |
| 15 | 4.22 | -6.8520 | 4.91 | -6.1642 |
| 16 | 10.16 | -15.9204 | 11.78 | -14.3013 |
| 17 | 17.49 | 0.4688 | 17.23 | 0.2126 |
| 18 | 5.29 | 0.7714 | 4.48 | -0.0394 |
| 19 | 1.45 | -11.9257 | 2.65 | -10.7327 |
| 20 | -13.26 | -13.7392 | -9.29 | -9.7666 |
| 21 | 14.03 | -13.5832 | 15.05 | -12.5603 |
| 22 | 13.01 | -3.0399 | 14.12 | -1.9310 |
| MD | -4.12 | -3.48 | ||
| MAD | 6.92 | 5.60 | ||
| RMSD | 9.53 | 7.66 | ||