Density functional: B1P86
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 | 19.22 | 4.68 | 0.02 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -11.91 | -1.97 | 0.46 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 6.62 | 2.10 | 1.88 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 11.95 | 3.41 | 2.41 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.84 | 0.48 | 0.79 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -11.84 | 2.55 | 2.25 | ||
| MD | 1.87 | 1.88 | 1.30 | |||||||
| MAD | 10.73 | 2.53 | 1.30 | |||||||
| RMSD | 11.88 | 2.84 | 1.60 | |||||||