Density functional: B1LYP
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 | -3.75 | -4.12 | -4.27 |
2 | ed2 | ts2 | -1 | 1 | 56.90 | 5.58 | 4.97 | 5.45 |
3 | ed3 | ts3 | -1 | 1 | 36.53 | -4.58 | -3.53 | -3.92 |
4 | ed4 | ts4 | -1 | 1 | 96.17 | 0.64 | -0.64 | -1.09 |
5 | ed5 | ts5 | -1 | 1 | 15.94 | -1.68 | -1.86 | -2.79 |
6 | ed6 | ts6 | -1 | 1 | 13.64 | 1.14 | 0.39 | -1.31 |
7 | ed7 | ts7 | -1 | 1 | 27.49 | 4.71 | 3.82 | 0.08 |
8 | ed8 | ts8 | -1 | 1 | 50.24 | 0.16 | -0.82 | -3.59 |
9 | ed9 | ts9 | -1 | 1 | 65.84 | 0.24 | 0.10 | -0.11 |
10 | ed10 | ts10 | -1 | 1 | 64.93 | -0.50 | -0.62 | -0.62 |
MD | 0.20 | -0.23 | -1.22 | |||||
MAD | 2.30 | 2.09 | 2.32 | |||||
RMSD | 3.05 | 2.72 | 2.95 |