Density functional: HSE03
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 | 17.12 | 6.87 | 2.65 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -11.58 | -4.88 | -1.89 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 6.30 | 2.92 | 2.69 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 11.46 | 5.07 | 4.28 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.56 | -0.05 | -0.02 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -10.27 | 0.05 | -0.68 | ||
| MD | 1.75 | 1.66 | 1.17 | |||||||
| MAD | 9.88 | 3.31 | 2.04 | |||||||
| RMSD | 10.88 | 4.19 | 2.47 | |||||||