Density functional: DSD-BLYP
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 | 1.82 | 1.40 | 1.17 |
2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -0.83 | -0.56 | -0.47 |
3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | -0.04 | 0.09 | 0.16 |
4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 3.76 | 2.75 | 2.19 | ||
5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 2.97 | 2.36 | 1.11 | |
6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 7.12 | 4.57 | 3.45 | ||
7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 1.38 | 0.99 | 0.10 |
8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.25 | -0.64 | -0.59 |
9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.65 | 0.65 | -0.28 |
10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.32 | -0.86 | 0.23 |
11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 3.94 | 1.53 | -0.40 |
12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.72 | -1.35 | 0.39 |
MD | 1.76 | 0.91 | 0.59 | |||||||
MAD | 2.07 | 1.48 | 0.88 | |||||||
RMSD | 2.86 | 1.89 | 1.30 |