Density functional: PBE0
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 | 14.80 | 3.48 | 0.70 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -11.25 | -3.92 | -2.00 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 6.23 | 2.72 | 2.46 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 11.43 | 4.70 | 3.92 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.64 | 0.07 | 0.10 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -10.70 | 0.37 | 0.05 | ||
| MD | 1.31 | 1.24 | 0.87 | |||||||
| MAD | 9.51 | 2.54 | 1.54 | |||||||
| RMSD | 10.30 | 3.09 | 2.08 | |||||||