Density functional: r2SCAN-3c
Reference values and deviations (result - reference) of the respective functional in kcal/mol.
# | Systems | Stoichiometry | Ref. | r2SCAN-3c | ||||
---|---|---|---|---|---|---|---|---|
1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | -0.37 |
2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 0.19 |
3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 1.14 |
4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 1.78 | ||
5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 0.23 | |
6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 3.62 | ||
7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -2.35 |
8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 2.16 |
9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -1.98 |
10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 4.43 |
11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | -0.05 |
12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 3.04 |
MD | 0.99 | |||||||
MAD | 1.78 | |||||||
RMSD | 2.25 |