Density functional: MPWB1K
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 | -2.39 | -3.03 | -2.91 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 2.31 | 2.72 | 2.60 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 4.30 | 4.49 | 4.47 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -2.67 | -4.18 | -3.97 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 2.24 | 1.34 | 0.66 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 0.04 | -3.75 | -3.35 | -3.33 | -3.70 | -1.05-1.63 | -1.45 | 0.45-1.04 | -1.44 | -1.29-3.06 | -1.55 | 3.25-0.33 | -1.31 | -2.69-3.65 | -1.97 |
MD | -0.02 | -1.29 | -1.16 | |||||||
MAD | 2.12 | 2.71 | 2.45 | |||||||
RMSD | 2.42 | 2.99 | 2.72 |