Density functional: MPW1KCIS
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 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -0.09 | -1.46 | -2.31 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 1.34 | 2.23 | 2.55 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.64 | 2.05 | 2.30 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 4.10 | 0.90 | -1.14 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 9.52 | 7.66 | 3.27 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 10.65 | 2.70 | -1.29 | -4.21 | -7.42 | -0.40-1.63 | -1.43 | 1.51-1.42 | -4.68 | 3.59-0.16 | 3.45 | 7.640.21 | -6.22 | 0.42-1.53 | 4.35 |
MD | 3.08 | 0.44 | -0.72 | |||||||
MAD | 3.66 | 2.18 | 3.37 | |||||||
RMSD | 5.07 | 2.93 | 3.87 |