Density functional: ωB97X-V
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. | ωB97X-V | ||||
|---|---|---|---|---|---|---|---|---|
| 1 | antdimer | ant | 1 | -2 | -9.15 | -8.83 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -2.17 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 1.33 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 2.23 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | 0.24 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | 0.75 | ||
| MD | -1.07 | |||||||
| MAD | 2.59 | |||||||
| RMSD | 3.88 | |||||||