Density functional: HSE06
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 | 17.08 | 7.91 | 3.68 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -11.20 | -5.38 | -2.86 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 6.11 | 3.86 | 3.09 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 11.17 | 6.69 | 4.95 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.57 | -0.34 | -0.01 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -10.38 | -1.28 | -0.73 | ||
| MD | 1.70 | 1.91 | 1.35 | |||||||
| MAD | 9.75 | 4.24 | 2.55 | |||||||
| RMSD | 10.75 | 5.05 | 3.06 | |||||||