Density functional: TPSS1KCIS
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 | 27.97 | 13.45 | 7.08 | ||
2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -12.70 | -1.82 | 2.40 |
3 | octane1 | octane2 | 1 | -1 | -1.21 | 8.55 | 3.02 | 1.94 | ||
4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 14.87 | 4.88 | 2.36 | ||
5 | F14f | F14l | -1 | 1 | -3.64 | -3.30 | -0.21 | 0.18 | ||
6 | F22f | F22l | -1 | 1 | -1.96 | -14.66 | 0.27 | -0.75 | ||
MD | 3.45 | 3.26 | 2.20 | |||||||
MAD | 13.67 | 3.94 | 2.45 | |||||||
RMSD | 15.62 | 6.02 | 3.31 |