Density functional: M08HX
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | antdimer | ant | 1 | -2 | -9.15 | 4.56 | 2.96 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -3.03 | -2.47 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | -1.65 | -1.79 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | -4.06 | -4.55 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | 0.04 | 0.66 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | 4.56 | 6.31 | ||
| MD | 0.07 | 0.19 | |||||||
| MAD | 2.98 | 3.12 | |||||||
| RMSD | 3.42 | 3.63 | |||||||