Density functional: TPSS0
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 | 20.02 | 6.06 | 2.30 | ||
2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -12.23 | -2.82 | -0.10 |
3 | octane1 | octane2 | 1 | -1 | -1.21 | 7.04 | 2.56 | 1.79 | ||
4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 12.10 | 3.64 | 1.88 | ||
5 | F14f | F14l | -1 | 1 | -3.64 | -2.78 | 0.44 | 0.53 | ||
6 | F22f | F22l | -1 | 1 | -1.96 | -12.83 | 0.89 | 0.61 | ||
MD | 1.88 | 1.79 | 1.17 | |||||||
MAD | 11.17 | 2.73 | 1.20 | |||||||
RMSD | 12.37 | 3.30 | 1.46 |