Density functional: BHLYP
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 | 24.52 | 11.17 | 7.06 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -18.94 | -9.89 | -6.87 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 8.40 | 3.81 | 3.18 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 15.99 | 7.43 | 5.87 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -3.43 | -0.30 | -0.22 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -13.01 | 0.40 | -0.11 | ||
| MD | 2.25 | 2.10 | 1.48 | |||||||
| MAD | 14.05 | 5.50 | 3.88 | |||||||
| RMSD | 15.64 | 6.99 | 4.86 | |||||||