Density functional: revTPSS
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 | -0.40 | -1.28 | -1.68 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.93 | -1.37 | -1.11 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -1.28 | -1.02 | -0.80 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.45 | -0.67 | -1.37 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | -2.26 | -3.63 | -4.79 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 6.90 | 1.40 | 0.01 | -1.56 | -2.43 | -3.39-4.17 | -4.37 | 1.48-0.90 | -1.53 | 1.15-1.09 | 0.25 | 7.292.03 | 0.69 | -0.91-2.09 | -0.47 |
MD | 0.62 | -1.20 | -1.47 | |||||||
MAD | 2.43 | 1.77 | 1.62 | |||||||
RMSD | 3.29 | 2.05 | 2.19 |