Density functional: PW6B95
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 | -0.97 | -1.50 | -1.45 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 0.37 | 0.71 | 0.65 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 1.19 | 1.34 | 1.35 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 1.07 | -0.21 | -0.10 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 3.17 | 2.36 | 1.81 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 6.23 | 2.95 | 3.17 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -1.58 | -2.07 | -2.39 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.85 | -1.34 | -1.23 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.54 | 0.14 | -0.10 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -0.79 | -2.25 | -1.07 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 6.14 | 2.97 | 2.30 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -2.40 | -3.22 | -1.92 |
| MD | 1.09 | -0.01 | 0.08 | |||||||
| MAD | 2.19 | 1.76 | 1.46 | |||||||
| RMSD | 2.92 | 2.03 | 1.71 | |||||||