Density functional: MPWKCIS1K
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 | ed1 | ts1 | -1 | 1 | 25.65 | 1.03 | 0.70 | 0.63 |
2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.47 | 2.91 | 3.37 |
3 | ed3 | ts3 | -1 | 1 | 36.53 | -2.34 | -1.35 | -1.81 |
4 | ed4 | ts4 | -1 | 1 | 96.17 | -2.68 | -3.81 | -4.04 |
5 | ed5 | ts5 | -1 | 1 | 15.94 | -4.70 | -4.84 | -5.60 |
6 | ed6 | ts6 | -1 | 1 | 13.64 | -0.64 | -1.31 | -2.79 |
7 | ed7 | ts7 | -1 | 1 | 27.49 | 0.43 | -0.35 | -3.70 |
8 | ed8 | ts8 | -1 | 1 | 50.24 | 1.17 | 0.23 | -1.92 |
9 | ed9 | ts9 | -1 | 1 | 65.84 | -1.49 | -1.61 | -1.88 |
10 | ed10 | ts10 | -1 | 1 | 64.93 | 1.02 | 0.89 | 0.93 |
MD | -0.47 | -0.86 | -1.68 | |||||
MAD | 1.90 | 1.80 | 2.67 | |||||
RMSD | 2.30 | 2.32 | 3.04 |