Density functional: B3LYP
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 | 34.73 | 17.94 | 12.38 | ||
2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -16.34 | -4.73 | -0.81 |
3 | octane1 | octane2 | 1 | -1 | -1.21 | 9.63 | 3.98 | 2.85 | ||
4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 17.75 | 7.19 | 4.60 | ||
5 | F14f | F14l | -1 | 1 | -3.64 | -3.88 | -0.09 | 0.20 | ||
6 | F22f | F22l | -1 | 1 | -1.96 | -16.18 | 0.46 | 0.59 | ||
MD | 4.29 | 4.12 | 3.30 | |||||||
MAD | 16.42 | 5.73 | 3.57 | |||||||
RMSD | 18.96 | 8.29 | 5.53 |