Density functional: OPBE
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 | 27.69 | -4.65 | -14.74 | ||
2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -15.54 | 8.40 | 14.40 |
3 | octane1 | octane2 | 1 | -1 | -1.21 | 15.48 | 2.43 | -0.10 | ||
4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 29.05 | 3.89 | -0.83 | ||
5 | F14f | F14l | -1 | 1 | -3.64 | -7.05 | 0.09 | 0.61 | ||
6 | F22f | F22l | -1 | 1 | -1.96 | -33.18 | 0.38 | 0.78 | ||
MD | 2.74 | 1.75 | 0.02 | |||||||
MAD | 21.33 | 3.31 | 5.24 | |||||||
RMSD | 23.25 | 4.35 | 8.43 |