Density functional: MPW1B95
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 | 14.56 | 5.61 | 3.57 | ||
2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -7.92 | -1.66 | -1.01 |
3 | octane1 | octane2 | 1 | -1 | -1.21 | 3.37 | 0.25 | 0.88 | ||
4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 4.86 | -0.93 | -0.24 | ||
5 | F14f | F14l | -1 | 1 | -3.64 | -0.90 | 1.20 | 1.18 | ||
6 | F22f | F22l | -1 | 1 | -1.96 | -4.80 | 4.50 | 2.94 | ||
MD | 1.53 | 1.49 | 1.22 | |||||||
MAD | 6.07 | 2.36 | 1.64 | |||||||
RMSD | 7.45 | 3.08 | 2.03 |