Density functional: MN12L
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 | 1.93 | 2.05 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 0.54 | 0.73 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 1.81 | 2.02 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 1.47 | 1.64 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -7.82 | -7.65 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -2.72 | -2.61 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -10.20 | -10.08 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -3.51 | -3.33 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -0.56 | -0.48 |
| MD | -2.12 | -1.97 | |||||
| MAD | 3.39 | 3.40 | |||||
| RMSD | 4.65 | 4.59 | |||||