Density functional: revPBE
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 | 2.24 | 0.04 | -0.79 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.62 | -0.16 | 0.43 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -1.99 | -1.27 | -0.76 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 6.96 | 2.21 | 0.72 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.38 | 4.88 | 2.57 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 17.06 | 5.61 | 2.58 | -2.67 | -4.55 | 0.59-1.46 | -1.73 | 3.43-0.33 | -1.97 | 6.842.05 | 4.53 | 11.342.63 | -0.43 | 2.49-0.07 | 2.74 |
MD | 4.48 | 0.95 | 0.28 | |||||||
MAD | 5.24 | 1.95 | 1.98 | |||||||
RMSD | 7.07 | 2.62 | 2.43 |