Density functional: MN12SX
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 | -0.04 | -0.10 |
2 | ed2 | ts2 | -1 | 1 | 56.90 | 1.30 | 1.32 |
3 | ed3 | ts3 | -1 | 1 | 36.53 | -1.12 | -1.08 |
4 | ed4 | ts4 | -1 | 1 | 96.17 | -2.17 | -2.29 |
5 | ed5 | ts5 | -1 | 1 | 15.94 | 1.53 | 1.33 |
6 | ed6 | ts6 | -1 | 1 | 13.64 | 1.90 | 1.64 |
7 | ed7 | ts7 | -1 | 1 | 27.49 | 2.31 | 1.75 |
8 | ed8 | ts8 | -1 | 1 | 50.24 | 2.37 | 2.08 |
9 | ed9 | ts9 | -1 | 1 | 65.84 | -1.40 | -1.39 |
10 | ed10 | ts10 | -1 | 1 | 64.93 | -2.71 | -2.71 |
MD | 0.20 | 0.05 | |||||
MAD | 1.69 | 1.57 | |||||
RMSD | 1.84 | 1.71 |