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 | 0.82 | 1.7833 | 1.98 | 2.9400 |
| 2 | -1.53 | 0.5031 | -1.78 | 0.2491 |
| 3 | 5.58 | 8.1273 | 6.19 | 8.7427 |
| 4 | -2.20 | 1.6842 | -1.88 | 2.0013 |
| 5 | -18.04 | -11.0268 | -18.09 | -11.0755 |
| 6 | -8.94 | 1.0220 | -8.92 | 1.0371 |
| 7 | -26.16 | -6.0276 | -27.03 | -6.8981 |
| 8 | -33.39 | -8.0183 | -33.74 | -8.3721 |
| 9 | -26.51 | -0.0864 | -26.50 | -0.0821 |
| 10 | -25.01 | 1.8411 | -25.27 | 1.5774 |
| 11 | -16.34 | 9.9892 | -15.86 | 10.4667 |
| 12 | -29.25 | -0.0155 | -29.47 | -0.2407 |
| 13 | -37.79 | -5.0591 | -38.73 | -5.9951 |
| 14 | -37.02 | -3.1076 | -37.32 | -3.4149 |
| 15 | -46.46 | -7.5915 | -46.48 | -7.6135 |
| 16 | -42.48 | 4.5997 | -42.93 | 4.1540 |
| 17 | -52.10 | -3.6786 | -52.28 | -3.8584 |
| 18 | -55.13 | 5.3436 | -55.06 | 5.4067 |
| 19 | -70.98 | -6.1986 | -71.03 | -6.2450 |
| 20 | -58.46 | 10.2619 | -58.40 | 10.3162 |
| 21 | -61.78 | 18.9620 | -61.72 | 19.0246 |
| 22 | -117.91 | -8.8502 | -118.50 | -9.4430 |
| 23 | -126.15 | 8.1394 | -126.15 | 8.1407 |
| 24 | -165.47 | -13.9016 | -167.07 | -15.4990 |
| 25 | -203.44 | 9.2556 | -203.43 | 9.2693 |
| MD | 0.32 | 0.18 | ||
| MAD | 6.20 | 6.48 | ||
| RMSD | 7.70 | 8.00 | ||