Density functional: revTPSS0
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 | -0.72 | -1.46 | -1.69 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.26 | 0.72 | 0.82 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.86 | 3.08 | 3.17 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -0.63 | -2.43 | -2.96 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 0.12 | -1.12 | -2.58 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 2.86 | -1.94 | -3.03 | -1.42 | -2.36 | -3.09-3.71 | -3.80 | 1.01-1.22 | -2.08 | -0.00-1.74 | -0.43 | 4.810.20 | -2.57 | -2.15-3.03 | -0.92 |
MD | 0.39 | -1.17 | -1.54 | |||||||
MAD | 1.60 | 1.84 | 2.20 | |||||||
RMSD | 2.16 | 2.10 | 2.42 |