Density functional: SCAN
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 | 1 | 2 | -1 | 1 | 37.40 | 0.28 | 0.35 | 0.39 |
2 | 1 | 3 | -1 | 1 | 56.87 | -0.89 | -0.79 | -0.73 |
3 | 1 | 4 | -1 | 1 | 56.89 | -0.62 | -0.50 | -0.44 |
4 | 1 | 5 | -1 | 1 | 69.89 | -1.59 | -1.51 | -1.45 |
5 | 1 | 6 | -1 | 1 | 100.48 | -11.55 | -11.46 | -11.41 |
6 | 1 | 7 | -1 | 1 | 111.72 | -7.22 | -7.16 | -7.12 |
7 | 1 | 8 | -1 | 1 | 142.18 | -15.53 | -15.45 | -15.43 |
8 | 1 | 9 | -1 | 1 | 143.96 | -10.24 | -10.15 | -10.08 |
9 | 1 | 10 | -1 | 1 | 164.88 | -7.12 | -7.06 | -7.06 |
MD | -6.05 | -5.97 | -5.93 | |||||
MAD | 6.12 | 6.05 | 6.01 | |||||
RMSD | 8.07 | 8.01 | 7.98 |