Density functional: revTPSS
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 | -1.15 | -1.14 | -0.78 |
2 | 1 | 3 | -1 | 1 | 56.87 | -3.61 | -3.58 | -3.04 |
3 | 1 | 4 | -1 | 1 | 56.89 | -2.77 | -2.71 | -2.15 |
4 | 1 | 5 | -1 | 1 | 69.89 | -4.08 | -4.10 | -3.55 |
5 | 1 | 6 | -1 | 1 | 100.48 | -15.49 | -15.75 | -15.05 |
6 | 1 | 7 | -1 | 1 | 111.72 | -11.95 | -12.37 | -11.69 |
7 | 1 | 8 | -1 | 1 | 142.18 | -21.13 | -21.70 | -20.99 |
8 | 1 | 9 | -1 | 1 | 143.96 | -15.10 | -15.60 | -14.66 |
9 | 1 | 10 | -1 | 1 | 164.88 | -13.68 | -14.61 | -13.72 |
MD | -9.88 | -10.17 | -9.51 | |||||
MAD | 9.88 | 10.17 | 9.51 | |||||
RMSD | 11.94 | 12.32 | 11.71 |