Density functional: revPBE
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 | 2.24 | 0.04 | -0.79 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -1.62 | -0.16 | 0.43 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | -1.99 | -1.27 | -0.76 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 6.96 | 2.21 | 0.72 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 7.38 | 4.88 | 2.57 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 17.06 | 5.61 | 2.58 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -0.94 | -2.67 | -4.55 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.59 | -1.46 | -1.73 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 3.43 | -0.33 | -1.97 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 6.84 | 2.05 | 4.53 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 11.34 | 2.63 | -0.43 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 2.49 | -0.07 | 2.74 |
| MD | 4.48 | 0.95 | 0.28 | |||||||
| MAD | 5.24 | 1.95 | 1.98 | |||||||
| RMSD | 7.07 | 2.62 | 2.43 | |||||||