Density functional: SOGGA11X
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(BJ) | ||
---|---|---|---|---|---|---|---|
1 | ed1 | ts1 | -1 | 1 | 25.65 | 0.59 | 0.22 |
2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.15 | 3.06 |
3 | ed3 | ts3 | -1 | 1 | 36.53 | -0.14 | 0.32 |
4 | ed4 | ts4 | -1 | 1 | 96.17 | -1.35 | -2.58 |
5 | ed5 | ts5 | -1 | 1 | 15.94 | -2.53 | -3.34 |
6 | ed6 | ts6 | -1 | 1 | 13.64 | -0.56 | -2.35 |
7 | ed7 | ts7 | -1 | 1 | 27.49 | 1.37 | -2.02 |
8 | ed8 | ts8 | -1 | 1 | 50.24 | 1.16 | -1.50 |
9 | ed9 | ts9 | -1 | 1 | 65.84 | -0.42 | -0.70 |
10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.84 | -1.92 |
MD | -0.06 | -1.08 | |||||
MAD | 1.31 | 1.80 | |||||
RMSD | 1.60 | 2.08 |