Density functional: O3LYP
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 | -5.28 | -5.61 | -5.68 |
2 | ed2 | ts2 | -1 | 1 | 56.90 | 2.91 | 2.34 | 2.82 |
3 | ed3 | ts3 | -1 | 1 | 36.53 | -8.13 | -7.14 | -7.60 |
4 | ed4 | ts4 | -1 | 1 | 96.17 | -9.87 | -11.04 | -11.23 |
5 | ed5 | ts5 | -1 | 1 | 15.94 | -8.82 | -8.98 | -9.76 |
6 | ed6 | ts6 | -1 | 1 | 13.64 | -4.91 | -5.61 | -7.12 |
7 | ed7 | ts7 | -1 | 1 | 27.49 | -2.90 | -3.72 | -7.28 |
8 | ed8 | ts8 | -1 | 1 | 50.24 | -8.33 | -9.26 | -11.48 |
9 | ed9 | ts9 | -1 | 1 | 65.84 | -6.58 | -6.71 | -6.93 |
10 | ed10 | ts10 | -1 | 1 | 64.93 | 0.02 | -0.10 | -0.06 |
MD | -5.19 | -5.58 | -6.43 | |||||
MAD | 5.78 | 6.05 | 7.00 | |||||
RMSD | 6.50 | 6.83 | 7.76 |