Density functional: mPWLYP
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 | 3.01 | 2.20 | 1.82 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -3.17 | -2.66 | -2.40 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | -3.13 | -2.89 | -2.68 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 11.31 | 9.34 | 8.64 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 8.17 | 6.80 | 5.73 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 21.04 | 15.77 | 14.41 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 2.08 | 1.26 | 0.47 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.90 | -1.56 | -1.83 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 3.73 | 1.27 | 0.75 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.68 | -0.15 | 0.83 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 12.71 | 7.67 | 6.17 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.66 | -2.51 | -1.25 |
| MD | 4.57 | 2.88 | 2.55 | |||||||
| MAD | 6.05 | 4.51 | 3.92 | |||||||
| RMSD | 8.43 | 6.28 | 5.60 | |||||||