Density functional: MN15L
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 1 | 2 | -1 | 1 | 37.40 | 0.67 | 0.67 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -1.31 | -1.31 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -0.30 | -0.30 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -0.76 | -0.76 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -11.44 | -11.44 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -7.09 | -7.09 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -15.87 | -15.87 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -8.82 | -8.82 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -7.18 | -7.18 |
| MD | -5.79 | -5.79 | |||||
| MAD | 5.94 | 5.94 | |||||
| RMSD | 7.92 | 7.93 | |||||