Density functional: B2PLYP
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 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | 2.11 | 1.48 | 1.28 |
2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -1.28 | -0.88 | -0.78 |
3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | -0.39 | -0.21 | -0.10 |
4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 5.46 | 3.95 | 3.55 | ||
5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 4.17 | 3.24 | 2.22 | |
6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 10.33 | 6.48 | 5.66 | ||
7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 1.62 | 1.04 | 0.34 |
8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.28 | -0.85 | -0.88 |
9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 2.20 | 0.63 | -0.01 |
10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.55 | -1.13 | 0.10 |
11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 6.04 | 2.38 | 0.98 |
12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.08 | -1.98 | -0.42 |
MD | 2.45 | 1.18 | 0.99 | |||||||
MAD | 2.96 | 2.02 | 1.36 | |||||||
RMSD | 4.14 | 2.65 | 2.12 |