Density functional: MN15
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 | 1 | 2 | -1 | 1 | 37.40 | 1.74 | 1.74 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 1.58 | 1.58 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 2.16 | 2.16 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 3.05 | 3.05 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | 0.37 | 0.38 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 3.45 | 3.46 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | 0.04 | 0.05 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 2.27 | 2.28 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 2.90 | 2.91 |
| MD | 1.95 | 1.96 | |||||
| MAD | 1.95 | 1.96 | |||||
| RMSD | 2.24 | 2.24 | |||||