Density functional: TPSS1KCIS
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 | 0.41 | -0.84 | -1.34 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 0.10 | 0.91 | 1.02 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 1.28 | 1.65 | 1.76 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 3.16 | 0.24 | -1.12 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 5.85 | 4.15 | 0.41 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 9.54 | 2.30 | -0.43 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -0.97 | -2.07 | -4.75 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -2.50 | -3.62 | -3.30 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.32 | -1.34 | -4.22 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.25 | -2.17 | 1.34 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.53 | 0.78 | -5.26 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -2.06 | -3.85 | 1.83 |
| MD | 2.07 | -0.32 | -1.17 | |||||||
| MAD | 3.00 | 1.99 | 2.23 | |||||||
| RMSD | 4.17 | 2.35 | 2.76 | |||||||