Density functional: revTPSS
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 | -0.40 | -1.28 | -1.68 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.2 | -1.93 | -1.37 | -1.11 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.6 | -1.28 | -1.02 | -0.80 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -19.5 | 1.45 | -0.67 | -1.37 | ||
| 5 | nh2-bh2 | bz h2 | -3 | 1 | 3 | -48.9 | -2.26 | -3.63 | -4.79 | |
| 6 | nh2-bh2 | ch | -3 | 1 | -46.1 | 6.90 | 1.40 | 0.01 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -25.2 | -0.72 | -1.56 | -2.43 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 | -3.39 | -4.17 | -4.37 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -15.2 | 1.48 | -0.90 | -1.53 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.5 | 1.15 | -1.09 | 0.25 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -31.2 | 7.29 | 2.03 | 0.69 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 | -0.91 | -2.09 | -0.47 |
| MD | 0.62 | -1.20 | -1.47 | |||||||
| MAD | 2.43 | 1.77 | 1.62 | |||||||
| RMSD | 3.29 | 2.05 | 2.19 | |||||||