Density functional: PW91
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 | E1 | P1 | -1 | 1 | 1.49 | -4.51 | -4.55 |
2 | E1 | P2 | -1 | 1 | 23.36 | -3.38 | -3.40 |
3 | E3 | P3 | -1 | 1 | 7.27 | -1.31 | -1.22 |
4 | E4 | P4 | -1 | 1 | 1.06 | 0.04 | -0.08 |
5 | E5 | E4 | -1 | 1 | 1.23 | -0.82 | -0.63 |
6 | E4 | P6 | -1 | 1 | 2.49 | 1.03 | 0.92 |
7 | E7 | P7 | -1 | 1 | 11.15 | 0.03 | 0.05 |
8 | E8 | P8 | -1 | 1 | 22.59 | -2.36 | -2.08 |
9 | E9 | P9 | -1 | 1 | 6.54 | 2.34 | 2.19 |
10 | E10 | P10 | -1 | 1 | 3.80 | -2.16 | -1.52 |
11 | E11 | P11 | -1 | 1 | 1.58 | -6.64 | -4.00 |
12 | E12 | P12 | -1 | 1 | 45.65 | 5.99 | 5.73 |
13 | E13 | P13 | -1 | 1 | 36.85 | 1.92 | 1.54 |
14 | E14 | P14 | -1 | 1 | 24.58 | 0.35 | 0.29 |
15 | E15 | P15 | -1 | 1 | 8.25 | -0.61 | -0.57 |
16 | E16 | P16 | -1 | 1 | 10.02 | -0.98 | -0.92 |
17 | E17 | P17 | -1 | 1 | 28.51 | -2.79 | -2.59 |
18 | E18 | P18 | -1 | 1 | 11.68 | -0.94 | -0.87 |
19 | E19 | E20 | -1 | 1 | 4.58 | -0.84 | -0.84 |
20 | E20 | P20 | -1 | 1 | 18.12 | -0.82 | -0.84 |
21 | E21 | P21 | -1 | 1 | 1.16 | -0.06 | -0.11 |
22 | E22 | E21 | -1 | 1 | 4.65 | -0.01 | 0.10 |
23 | E23 | P23 | -1 | 1 | 5.54 | -0.70 | -0.61 |
24 | E24 | P24 | -1 | 1 | 12.26 | -0.92 | -0.86 |
25 | E25 | P25 | -1 | 1 | 26.14 | -1.10 | -1.00 |
26 | E26 | P26 | -1 | 1 | 17.14 | -0.54 | -0.53 |
27 | E27 | P27 | -1 | 1 | 66.06 | -6.82 | -6.55 |
28 | E28 | P28 | -1 | 1 | 31.26 | 0.01 | 0.08 |
29 | E29 | P29 | -1 | 1 | 13.05 | -1.83 | -1.79 |
30 | E30 | P30 | -1 | 1 | 9.98 | -0.77 | -0.93 |
31 | E31 | P31 | -1 | 1 | 15.23 | -1.08 | -0.73 |
32 | E32 | P32 | -1 | 1 | 6.64 | -1.19 | -1.03 |
33 | E33 | P33 | -1 | 1 | 8.70 | 1.75 | 1.23 |
34 | E34 | P34 | -1 | 1 | 6.77 | 1.68 | 1.75 |
MD | -0.82 | -0.72 | |||||
MAD | 1.71 | 1.53 | |||||
RMSD | 2.47 | 2.19 |