Density functional: mPWPW91
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 | -0.99 | -2.20 | -2.81 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.30 | 1.08 | 1.41 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -0.06 | 0.30 | 0.58 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 3.42 | 0.53 | -0.68 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.66 | 3.85 | 1.52 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 9.53 | 2.15 | -0.30 | -4.70 | -6.34 | -1.47-2.55 | -2.74 | 1.17-1.85 | -3.35 | 3.930.75 | 2.96 | 8.051.04 | -2.28 | 0.56-1.12 | 1.98 |
MD | 2.21 | -0.23 | -0.84 | |||||||
MAD | 3.23 | 1.84 | 2.25 | |||||||
RMSD | 4.40 | 2.25 | 2.74 |