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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| PBE | PBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.82 | 1.7833 | 2.37 | 3.3343 |
| 2 | -1.53 | 0.5032 | -1.85 | 0.1801 |
| 3 | 5.58 | 8.1273 | 6.25 | 8.8033 |
| 4 | -2.20 | 1.6842 | -1.71 | 2.1732 |
| 5 | -18.04 | -11.0268 | -18.07 | -11.0608 |
| 6 | -8.94 | 1.0220 | -9.00 | 0.9650 |
| 7 | -26.16 | -6.0276 | -27.57 | -7.4356 |
| 8 | -33.39 | -8.0182 | -33.92 | -8.5503 |
| 9 | -26.51 | -0.0864 | -26.50 | -0.0834 |
| 10 | -25.01 | 1.8411 | -25.05 | 1.8001 |
| 11 | -16.34 | 9.9892 | -15.96 | 10.3672 |
| 12 | -29.25 | -0.0155 | -29.80 | -0.5705 |
| 13 | -37.79 | -5.0590 | -39.69 | -6.9611 |
| 14 | -37.02 | -3.1076 | -37.77 | -3.8606 |
| 15 | -46.46 | -7.5914 | -46.65 | -7.7795 |
| 16 | -42.48 | 4.5997 | -42.66 | 4.4187 |
| 17 | -52.10 | -3.6786 | -52.58 | -4.1586 |
| 18 | -55.13 | 5.3436 | -55.22 | 5.2476 |
| 19 | -70.98 | -6.1986 | -71.45 | -6.6746 |
| 20 | -58.46 | 10.2619 | -58.41 | 10.3129 |
| 21 | -61.78 | 18.9620 | -61.75 | 18.9900 |
| 22 | -117.91 | -8.8501 | -119.37 | -10.3052 |
| 23 | -126.15 | 8.1394 | -126.15 | 8.1404 |
| 24 | -165.47 | -13.9015 | -168.03 | -16.4616 |
| 25 | -203.44 | 9.2556 | -202.88 | 9.8226 |
| MD | 0.32 | 0.03 | ||
| MAD | 6.20 | 6.74 | ||
| RMSD | 7.70 | 8.24 | ||
| max | 18.96 | 18.99 | ||
| min | -13.90 | -16.46 | ||