Density functional: M11
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -32.1 | 1.53 | 1.44 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | 0.57 | 0.62 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | 2.52 | 2.55 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 3.21 | 2.98 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | 6.05 | 5.69 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 6.06 | 5.37 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | 1.95 | 1.75 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -2.25 | -2.33 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.50 | 1.03 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | -4.62 | -4.71 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 2.49 | 1.14 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -3.60 | -3.51 |
| MD | 1.28 | 1.00 | |||||||
| MAD | 3.03 | 2.76 | |||||||
| RMSD | 3.47 | 3.22 | |||||||