Density functional: PBE
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 | 23.39 | 12.15 | 9.08 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -8.70 | -1.39 | 0.86 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 6.71 | 3.44 | 2.57 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 11.84 | 5.52 | 3.70 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.63 | 0.04 | 0.17 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -11.42 | -0.47 | -0.15 | ||
| MD | 3.20 | 3.21 | 2.70 | |||||||
| MAD | 10.78 | 3.84 | 2.76 | |||||||
| RMSD | 12.55 | 5.66 | 4.15 | |||||||