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 | 76.46 | 19.0209 | 76.46 | 19.0219 |
| 2 | 47.19 | 11.8495 | 48.67 | 13.3315 |
| 3 | 57.27 | 20.0232 | 58.22 | 20.9732 |
| 4 | 42.88 | 7.5950 | 46.55 | 11.2650 |
| 5 | 30.24 | 7.6691 | 31.83 | 9.2591 |
| 6 | 22.69 | 23.7035 | 22.38 | 23.3855 |
| 7 | 2.54 | 1.4637 | 3.18 | 2.1017 |
| 8 | 5.37 | -4.1337 | 11.28 | 1.7803 |
| 9 | 16.84 | 6.3410 | 17.66 | 7.1610 |
| 10 | 66.93 | -2.6334 | 67.38 | -2.1774 |
| 11 | 122.25 | 27.8871 | 122.61 | 28.2451 |
| MD | 10.80 | 12.21 | ||
| MAD | 12.03 | 12.61 | ||
| RMSD | 14.85 | 15.38 | ||
| max | 27.89 | 28.25 | ||
| min | -4.13 | -2.18 | ||