Density functional: TPSSh
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 | -0.45 | -1.36 | -1.72 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 0.34 | 0.91 | 1.14 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 1.58 | 1.85 | 2.04 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 1.47 | -0.73 | -1.39 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 3.72 | 2.23 | 1.01 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 6.82 | 1.01 | -0.28 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -1.23 | -2.12 | -2.99 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -3.45 | -4.17 | -4.42 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.16 | -1.51 | -2.09 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.03 | -1.02 | 0.18 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.07 | 1.51 | -0.19 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -2.46 | -3.38 | -1.89 |
| MD | 1.30 | -0.57 | -0.88 | |||||||
| MAD | 2.56 | 1.82 | 1.61 | |||||||
| RMSD | 3.38 | 2.07 | 2.00 | |||||||