Density functional: MPW1B95
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 | -2.07 | -2.28 | -2.22 |
2 | ed2 | ts2 | -1 | 1 | 56.90 | 0.54 | 0.18 | 0.53 |
3 | ed3 | ts3 | -1 | 1 | 36.53 | -2.03 | -1.40 | -1.88 |
4 | ed4 | ts4 | -1 | 1 | 96.17 | -3.67 | -4.37 | -4.10 |
5 | ed5 | ts5 | -1 | 1 | 15.94 | -4.62 | -4.70 | -5.00 |
6 | ed6 | ts6 | -1 | 1 | 13.64 | -2.71 | -3.13 | -3.34 |
7 | ed7 | ts7 | -1 | 1 | 27.49 | -2.34 | -2.82 | -3.58 |
8 | ed8 | ts8 | -1 | 1 | 50.24 | -2.04 | -2.64 | -2.94 |
9 | ed9 | ts9 | -1 | 1 | 65.84 | -5.01 | -5.08 | -5.04 |
10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.56 | -1.64 | -1.57 |
MD | -2.55 | -2.79 | -2.91 | |||||
MAD | 2.66 | 2.82 | 3.02 | |||||
RMSD | 2.97 | 3.19 | 3.33 |