Density functional: SCAN
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 | -3.62 | -3.70 | -3.89 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 1.84 | 1.87 | 2.02 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.94 | 2.96 | 3.04 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -1.06 | -1.32 | -1.68 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | -0.24 | -0.57 | -0.79 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.28 | -2.24 | -2.92 | -5.99 | -6.18 | -3.27-3.32 | -3.50 | -3.02-3.82 | -3.79 | 0.030.02 | -0.22 | 0.44-0.61 | -1.11 | -0.94-0.99 | -0.98 |
MD | -1.17 | -1.48 | -1.67 | |||||||
MAD | 2.04 | 2.28 | 2.51 | |||||||
RMSD | 2.63 | 2.83 | 2.99 |