Density functional: PBEh1PBE
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 | 15.88 | 5.14 | 0.87 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -11.16 | -4.14 | -1.20 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 6.05 | 2.53 | 2.46 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 11.07 | 4.40 | 3.86 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.57 | 0.04 | 0.03 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -10.40 | 0.35 | -0.60 | ||
| MD | 1.48 | 1.38 | 0.91 | |||||||
| MAD | 9.52 | 2.77 | 1.50 | |||||||
| RMSD | 10.41 | 3.40 | 1.98 | |||||||