Density functional: rPW86PBE
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | antdimer | ant | 1 | -2 | -9.15 | 35.10 | 22.83 | 19.50 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -11.14 | -3.04 | -0.78 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 7.91 | 4.21 | 3.57 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 13.66 | 6.57 | 5.09 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.79 | 0.08 | 0.23 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -10.85 | 1.15 | 1.23 | ||
| MD | 5.31 | 5.30 | 4.81 | |||||||
| MAD | 13.58 | 6.31 | 5.07 | |||||||
| RMSD | 16.98 | 9.94 | 8.38 | |||||||