Density functional: MPWB1K
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 | -2.39 | -3.03 | -2.91 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 2.31 | 2.72 | 2.60 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 4.30 | 4.49 | 4.47 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | -2.67 | -4.18 | -3.97 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 2.24 | 1.34 | 0.66 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 0.04 | -3.75 | -3.35 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -2.76 | -3.33 | -3.70 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.05 | -1.63 | -1.45 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.45 | -1.04 | -1.44 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -1.29 | -3.06 | -1.55 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 3.25 | -0.33 | -1.31 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -2.69 | -3.65 | -1.97 |
| MD | -0.02 | -1.29 | -1.16 | |||||||
| MAD | 2.12 | 2.71 | 2.45 | |||||||
| RMSD | 2.42 | 2.99 | 2.72 | |||||||