Density functional: PBEhPBE
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 | 24.82 | 13.82 | 9.21 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -8.54 | -0.75 | 2.09 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 6.46 | 2.53 | 2.38 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 11.35 | 4.10 | 3.31 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.53 | 0.01 | 0.18 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -10.95 | 0.45 | -0.58 | ||
| MD | 3.44 | 3.36 | 2.77 | |||||||
| MAD | 10.78 | 3.61 | 2.96 | |||||||
| RMSD | 12.82 | 5.99 | 4.21 | |||||||