Density functional: mPW1PW91
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 | -1.14 | -2.12 | -2.54 |
2 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 1.86 | 2.49 | 2.72 |
3 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 3.83 | 4.13 | 4.32 |
4 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.66 | -1.71 | -2.55 |
5 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.59 | 4.03 | 2.29 |
6 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 4.51 | -1.68 | -3.37 | -3.74 | -4.93 | -1.44-2.28 | -2.47 | 0.63-2.09 | -3.11 | 2.29-0.12 | 1.50 | 5.23-0.67 | -3.38 | -0.87-2.09 | 0.23 |
MD | 1.53 | -0.49 | -0.94 | |||||||
MAD | 2.57 | 2.26 | 2.78 | |||||||
RMSD | 3.10 | 2.55 | 3.02 |