Density functional: SCAN
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 | -3.62 | -3.70 | -3.89 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 1.84 | 1.87 | 2.02 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 2.94 | 2.96 | 3.04 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | -1.06 | -1.32 | -1.68 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | -0.24 | -0.57 | -0.79 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | -1.28 | -2.24 | -2.92 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -5.84 | -5.99 | -6.18 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -3.27 | -3.32 | -3.50 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -3.02 | -3.82 | -3.79 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.03 | 0.02 | -0.22 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 0.44 | -0.61 | -1.11 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.94 | -0.99 | -0.98 |
| MD | -1.17 | -1.48 | -1.67 | |||||||
| MAD | 2.04 | 2.28 | 2.51 | |||||||
| RMSD | 2.63 | 2.83 | 2.99 | |||||||