Density functional: XLYP
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 | 5.13 | 3.26 | 2.20 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -4.68 | -3.43 | -3.09 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | -4.44 | -3.83 | -3.58 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 13.94 | 9.85 | 7.06 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 8.85 | 6.68 | 0.64 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 26.13 | 16.16 | 10.67 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 4.10 | 2.60 | -1.75 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | 0.16 | -1.56 | -1.14 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 5.42 | 2.11 | -2.54 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 2.91 | -1.22 | 2.80 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 14.98 | 7.38 | -2.71 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -1.00 | -3.16 | 4.18 |
| MD | 5.96 | 2.90 | 1.06 | |||||||
| MAD | 7.65 | 5.10 | 3.53 | |||||||
| RMSD | 10.42 | 6.58 | 4.42 | |||||||