Density functional: B1B95
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 | 1.59 | 1.56 | 2.01 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 1.87 | 1.82 | 2.51 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 1.91 | 1.90 | 2.62 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 2.60 | 2.53 | 3.21 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -4.42 | -4.77 | -3.90 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -0.42 | -0.93 | -0.09 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -5.52 | -6.19 | -5.33 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -2.18 | -2.78 | -1.64 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 0.55 | -0.50 | 0.56 |
| MD | -0.45 | -0.82 | 0.00 | |||||
| MAD | 2.34 | 2.55 | 2.43 | |||||
| RMSD | 2.82 | 3.09 | 2.87 | |||||