Density functional: BMK
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) | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|---|
1 | 22 | 22A | 22B | 1 | -1 | -1 | -34.43 | 0.46 | 0.34 | -0.16 |
2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | 0.60 | 0.10 | -0.26 |
3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.81 | 0.01 | -0.31 |
4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | 1.80 | 1.32 | 0.26 |
5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 2.77 | 1.23 | -0.29 |
6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 2.56 | 0.36 | -1.30 |
MD | 1.50 | 0.56 | -0.34 | |||||||
MAD | 1.50 | 0.56 | 0.43 | |||||||
RMSD | 1.76 | 0.76 | 0.58 |