Density functional: MN12L
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(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | antdimer | ant | 1 | -2 | -9.15 | 19.40 | 13.17 | ||
2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -1.48 | 1.76 |
3 | octane1 | octane2 | 1 | -1 | -1.21 | -3.60 | -4.41 | ||
4 | undecan1 | undecan2 | 1 | -1 | 9.10 | -7.40 | -9.32 | ||
5 | F14f | F14l | -1 | 1 | -3.64 | 0.72 | 1.87 | ||
6 | F22f | F22l | -1 | 1 | -1.96 | 8.08 | 11.96 | ||
MD | 2.62 | 2.51 | |||||||
MAD | 6.78 | 7.08 | |||||||
RMSD | 9.24 | 8.46 |