Density functional: B3LYP
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 | 1.28 | 1.30 | 1.82 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 1.11 | 1.15 | 1.93 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 1.32 | 1.41 | 2.22 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 1.26 | 1.24 | 2.05 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -4.55 | -4.88 | -3.87 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 0.01 | -0.55 | 0.46 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -5.16 | -5.92 | -4.90 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -1.95 | -2.61 | -1.24 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 1.44 | 0.17 | 1.49 |
| MD | -0.58 | -0.97 | 0.00 | |||||
| MAD | 2.01 | 2.14 | 2.22 | |||||
| RMSD | 2.57 | 2.84 | 2.56 | |||||