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 | -42.42 | 1.3756 | -46.18 | -2.3815 |
| 2 | -61.91 | -2.6124 | -63.89 | -4.5855 |
| 3 | -24.61 | 5.3935 | -29.55 | 0.4534 |
| 4 | -31.97 | 1.1258 | -35.17 | -2.0693 |
| 5 | -32.04 | 4.4591 | -37.71 | -1.2069 |
| 6 | -47.50 | 0.6976 | -51.16 | -2.9624 |
| 7 | -3.74 | 10.6636 | -9.90 | 4.4957 |
| 8 | -5.79 | 10.4101 | -11.59 | 4.6091 |
| 9 | -6.35 | 10.8467 | -12.78 | 4.4237 |
| 10 | -8.78 | 10.4179 | -14.81 | 4.3949 |
| 11 | -22.02 | 9.5808 | -29.38 | 2.2188 |
| 12 | -22.87 | 9.2280 | -30.27 | 1.8310 |
| 13 | -24.40 | 9.7014 | -32.05 | 2.0534 |
| 14 | -25.20 | 9.1988 | -32.85 | 1.5478 |
| MD | 6.46 | 0.92 | ||
| MAD | 6.84 | 2.80 | ||
| RMSD | 7.85 | 3.12 | ||
| max | 10.85 | 4.61 | ||
| min | -2.61 | -4.59 | ||