Density functional: B3PW91
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 | -4.27 | -4.65 | -4.81 |
2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.20 | 2.57 | 3.04 |
3 | ed3 | ts3 | -1 | 1 | 36.53 | -6.18 | -5.21 | -5.54 |
4 | ed4 | ts4 | -1 | 1 | 96.17 | -5.53 | -6.85 | -7.35 |
5 | ed5 | ts5 | -1 | 1 | 15.94 | -6.07 | -6.34 | -7.17 |
6 | ed6 | ts6 | -1 | 1 | 13.64 | -2.61 | -3.31 | -4.53 |
7 | ed7 | ts7 | -1 | 1 | 27.49 | -0.88 | -1.59 | -4.18 |
8 | ed8 | ts8 | -1 | 1 | 50.24 | -5.52 | -6.07 | -8.84 |
9 | ed9 | ts9 | -1 | 1 | 65.84 | -4.28 | -4.36 | -4.44 |
10 | ed10 | ts10 | -1 | 1 | 64.93 | -0.52 | -0.53 | -0.65 |
MD | -3.27 | -3.63 | -4.45 | |||||
MAD | 3.91 | 4.15 | 5.06 | |||||
RMSD | 4.37 | 4.61 | 5.52 |