Density functional: M062X
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) | ||
---|---|---|---|---|---|---|---|
1 | ed1 | ts1 | -1 | 1 | 25.65 | 0.37 | 0.37 |
2 | ed2 | ts2 | -1 | 1 | 56.90 | 1.29 | 1.30 |
3 | ed3 | ts3 | -1 | 1 | 36.53 | -1.17 | -1.17 |
4 | ed4 | ts4 | -1 | 1 | 96.17 | -1.80 | -1.73 |
5 | ed5 | ts5 | -1 | 1 | 15.94 | -0.31 | -0.30 |
6 | ed6 | ts6 | -1 | 1 | 13.64 | -1.03 | -1.04 |
7 | ed7 | ts7 | -1 | 1 | 27.49 | -0.30 | -0.32 |
8 | ed8 | ts8 | -1 | 1 | 50.24 | -0.40 | -0.37 |
9 | ed9 | ts9 | -1 | 1 | 65.84 | -0.86 | -0.85 |
10 | ed10 | ts10 | -1 | 1 | 64.93 | -3.00 | -3.00 |
MD | -0.72 | -0.71 | |||||
MAD | 1.05 | 1.05 | |||||
RMSD | 1.32 | 1.32 |