Density functional: B3P86
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 | 1 | 2 | -1 | 1 | 37.40 | 1.56 | 1.62 | 1.95 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 1.37 | 1.46 | 1.98 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 1.66 | 1.80 | 2.34 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 1.79 | 1.84 | 2.35 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -5.00 | -5.20 | -4.57 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -0.62 | -1.02 | -0.43 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -6.10 | -6.66 | -6.05 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -2.30 | -2.77 | -1.93 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 0.78 | -0.20 | 0.56 |
| MD | -0.76 | -1.02 | -0.42 | |||||
| MAD | 2.35 | 2.51 | 2.46 | |||||
| RMSD | 2.96 | 3.19 | 2.99 | |||||