Density functional: M11L
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 5.87 | 5.21 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.57 | -1.14 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.14 | 1.34 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 8.10 | 6.55 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 2.61 | 1.73 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 14.73 | 10.93 | 4.10 | -1.13-1.73 | 7.145.78 | 1.34-0.47 | 6.973.45 | -2.79-3.71 |
MD | 3.92 | 2.67 | |||||||
MAD | 4.84 | 3.84 | |||||||
RMSD | 6.19 | 4.78 |