Density functional: mPW1PW91
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 | -1.14 | -2.12 | -2.54 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 1.86 | 2.49 | 2.72 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 3.83 | 4.13 | 4.32 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 0.66 | -1.71 | -2.55 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 5.59 | 4.03 | 2.29 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 4.51 | -1.68 | -3.37 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -2.78 | -3.74 | -4.93 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -1.44 | -2.28 | -2.47 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 0.63 | -2.09 | -3.11 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 2.29 | -0.12 | 1.50 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 5.23 | -0.67 | -3.38 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.87 | -2.09 | 0.23 |
| MD | 1.53 | -0.49 | -0.94 | |||||||
| MAD | 2.57 | 2.26 | 2.78 | |||||||
| RMSD | 3.10 | 2.55 | 3.02 | |||||||