Density functional: M11L
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | antdimer | ant | 1 | -2 | -9.15 | 17.84 | 10.52 | ||
2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -1.09 | 4.56 |
3 | octane1 | octane2 | 1 | -1 | -1.21 | 1.08 | -1.84 | ||
4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 2.01 | -3.18 | ||
5 | F14f | F14l | -1 | 1 | -3.64 | -1.13 | 0.36 | ||
6 | F22f | F22l | -1 | 1 | -1.96 | -0.95 | 6.59 | ||
MD | 2.96 | 2.83 | |||||||
MAD | 4.02 | 4.51 | |||||||
RMSD | 7.38 | 5.60 |