Density functional: PW6B95
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 | -2.89 | -3.05 | -3.02 |
2 | ed2 | ts2 | -1 | 1 | 56.90 | 1.20 | 0.93 | 1.19 |
3 | ed3 | ts3 | -1 | 1 | 36.53 | -2.26 | -1.77 | -2.13 |
4 | ed4 | ts4 | -1 | 1 | 96.17 | -2.47 | -2.99 | -2.86 |
5 | ed5 | ts5 | -1 | 1 | 15.94 | -3.71 | -3.78 | -4.04 |
6 | ed6 | ts6 | -1 | 1 | 13.64 | -1.82 | -2.16 | -2.37 |
7 | ed7 | ts7 | -1 | 1 | 27.49 | -1.03 | -1.43 | -2.07 |
8 | ed8 | ts8 | -1 | 1 | 50.24 | -1.68 | -2.13 | -2.46 |
9 | ed9 | ts9 | -1 | 1 | 65.84 | -4.33 | -4.38 | -4.34 |
10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.66 | -1.72 | -1.67 |
MD | -2.06 | -2.25 | -2.38 | |||||
MAD | 2.30 | 2.44 | 2.62 | |||||
RMSD | 2.52 | 2.64 | 2.78 |