Density functional: DSD-PBEB95
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 | -0.95 | -1.11 |
2 | ed2 | ts2 | -1 | 1 | 56.90 | 0.09 | 0.04 |
3 | ed3 | ts3 | -1 | 1 | 36.53 | 0.11 | 0.30 |
4 | ed4 | ts4 | -1 | 1 | 96.17 | -0.94 | -1.45 |
5 | ed5 | ts5 | -1 | 1 | 15.94 | -0.77 | -1.10 |
6 | ed6 | ts6 | -1 | 1 | 13.64 | -0.01 | -0.73 |
7 | ed7 | ts7 | -1 | 1 | 27.49 | -0.36 | -1.61 |
8 | ed8 | ts8 | -1 | 1 | 50.24 | 0.78 | -0.29 |
9 | ed9 | ts9 | -1 | 1 | 65.84 | -1.42 | -1.57 |
10 | ed10 | ts10 | -1 | 1 | 64.93 | 0.19 | 0.15 |
MD | -0.33 | -0.74 | |||||
MAD | 0.56 | 0.83 | |||||
RMSD | 0.72 | 1.02 |