Density functional: PW1PW
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 | -2.60 | -3.32 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 2.97 | 3.43 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 4.83 | 5.04 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | -1.03 | -2.75 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 5.43 | 4.36 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 0.84 | -3.58 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -4.15 | -4.82 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -2.47 | -3.13 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | -0.85 | -2.68 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 0.84 | -1.13 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 3.30 | -0.92 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.71 | -2.79 |
| MD | 0.45 | -1.02 | |||||||
| MAD | 2.58 | 3.16 | |||||||
| RMSD | 3.01 | 3.39 | |||||||