Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||
---|---|---|---|---|---|---|---|
1 | ed1 | ts1 | -1 | 1 | 25.65 | -9.84 | -10.17 |
2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.27 | 3.78 |
3 | ed3 | ts3 | -1 | 1 | 36.53 | -9.12 | -9.46 |
4 | ed4 | ts4 | -1 | 1 | 96.17 | -7.91 | -8.34 |
5 | ed5 | ts5 | -1 | 1 | 15.94 | -4.15 | -5.51 |
6 | ed6 | ts6 | -1 | 1 | 13.64 | -0.61 | -1.88 |
7 | ed7 | ts7 | -1 | 1 | 27.49 | 1.63 | -0.98 |
8 | ed8 | ts8 | -1 | 1 | 50.24 | -8.57 | -11.29 |
9 | ed9 | ts9 | -1 | 1 | 65.84 | -4.91 | -5.05 |
10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.82 | -1.84 |
MD | -4.20 | -5.08 | |||||
MAD | 5.18 | 5.83 | |||||
RMSD | 6.12 | 6.84 |