Density functional: M052X
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 | 4.32 | 4.36 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 5.97 | 6.03 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 6.53 | 6.60 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 8.26 | 8.31 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | 9.11 | 9.18 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 12.54 | 12.60 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | 12.37 | 12.47 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 13.30 | 13.39 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 14.98 | 15.10 |
| MD | 9.71 | 9.78 | |||||
| MAD | 9.71 | 9.78 | |||||
| RMSD | 10.33 | 10.40 | |||||