Density functional: MPW2PLYP
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 | 1.38 | 0.92 | 0.87 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -0.51 | -0.21 | -0.18 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 0.94 | 1.07 | 1.13 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 4.46 | 3.37 | 3.30 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 4.41 | 3.75 | 3.31 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 8.16 | 5.40 | 5.24 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 1.13 | 0.71 | 0.42 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.93 | -1.35 | -1.33 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.34 | 0.22 | -0.02 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -0.59 | -1.85 | -0.95 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 4.90 | 2.27 | 1.93 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -2.01 | -2.70 | -1.82 |
| MD | 1.89 | 0.97 | 0.99 | |||||||
| MAD | 2.56 | 1.99 | 1.71 | |||||||
| RMSD | 3.43 | 2.50 | 2.26 | |||||||