Density functional: XLYP
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 | 5.13 | 3.26 | 2.20 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -4.68 | -3.43 | -3.09 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -4.44 | -3.83 | -3.58 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 13.94 | 9.85 | 7.06 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 8.85 | 6.68 | 0.64 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 26.13 | 16.16 | 10.67 | 2.60 | -1.75 | 0.16-1.56 | -1.14 | 5.422.11 | -2.54 | 2.91-1.22 | 2.80 | 14.987.38 | -2.71 | -1.00-3.16 | 4.18 |
MD | 5.96 | 2.90 | 1.06 | |||||||
MAD | 7.65 | 5.10 | 3.53 | |||||||
RMSD | 10.42 | 6.58 | 4.42 |