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 | 22 | 22A | 22B | 1 | -1 | -1 | -34.43 | -1.76 | -1.76 |
2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -1.31 | -1.31 |
3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | -0.60 | -0.60 |
4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -4.67 | -4.64 |
5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -2.51 | -2.49 |
6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | -0.94 | -0.92 |
MD | -1.96 | -1.95 | |||||||
MAD | 1.96 | 1.95 | |||||||
RMSD | 2.38 | 2.37 |