Density functional: PBE1KCIS
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 | 20.84 | 9.23 | 4.05 | ||
2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -14.82 | -5.75 | -3.03 |
3 | octane1 | octane2 | 1 | -1 | -1.21 | 7.70 | 2.96 | 2.78 | ||
4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 14.55 | 6.14 | 5.08 | ||
5 | F14f | F14l | -1 | 1 | -3.64 | -3.02 | -0.72 | -0.12 | ||
6 | F22f | F22l | -1 | 1 | -1.96 | -12.35 | -0.43 | -0.97 | ||
MD | 2.15 | 1.91 | 1.30 | |||||||
MAD | 12.21 | 4.21 | 2.67 | |||||||
RMSD | 13.46 | 5.25 | 3.16 |