Density functional: M062X
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 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | 0.05 | 0.05 |
2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -0.41 | -0.41 |
3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 1.30 | 1.30 |
4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | -0.68 | -0.72 | ||
5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | -1.41 | -1.49 | |
6 | nh2-bh2 | ch | -3 | 1 | -46.1 | -0.37 | -0.58 | ||
7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 0.52 | 0.50 |
8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.18 | -0.20 |
9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.47 | 1.23 |
10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -1.06 | -1.12 |
11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 2.21 | 1.93 |
12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.81 | -1.91 |
MD | -0.03 | -0.12 | |||||||
MAD | 0.96 | 0.95 | |||||||
RMSD | 1.16 | 1.13 |