Density functional: MPW1KCIS
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 | -0.09 | -1.46 | -2.31 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 1.34 | 2.23 | 2.55 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 1.64 | 2.05 | 2.30 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 4.10 | 0.90 | -1.14 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 9.52 | 7.66 | 3.27 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 10.65 | 2.70 | -1.29 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -3.00 | -4.21 | -7.42 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -0.40 | -1.63 | -1.43 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.51 | -1.42 | -4.68 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 3.59 | -0.16 | 3.45 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.64 | 0.21 | -6.22 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | 0.42 | -1.53 | 4.35 |
| MD | 3.08 | 0.44 | -0.72 | |||||||
| MAD | 3.66 | 2.18 | 3.37 | |||||||
| RMSD | 5.07 | 2.93 | 3.87 | |||||||