Density functional: PWPB95
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 | E1 | P1 | -1 | 1 | 1.49 | -1.24 | -1.22 | -1.27 |
2 | E1 | P2 | -1 | 1 | 23.36 | -2.10 | -2.16 | -2.11 |
3 | E3 | P3 | -1 | 1 | 7.27 | -1.72 | -1.71 | -1.65 |
4 | E4 | P4 | -1 | 1 | 1.06 | 0.00 | -0.05 | -0.07 |
5 | E5 | E4 | -1 | 1 | 1.23 | -0.51 | -0.34 | -0.39 |
6 | E4 | P6 | -1 | 1 | 2.49 | 0.47 | 0.33 | 0.42 |
7 | E7 | P7 | -1 | 1 | 11.15 | -0.93 | -0.99 | -0.90 |
8 | E8 | P8 | -1 | 1 | 22.59 | -1.71 | -1.67 | -1.53 |
9 | E9 | P9 | -1 | 1 | 6.54 | 0.83 | 0.74 | 0.76 |
10 | E10 | P10 | -1 | 1 | 3.80 | -1.29 | -0.72 | -0.90 |
11 | E11 | P11 | -1 | 1 | 1.58 | -2.84 | -0.86 | -1.22 |
12 | E12 | P12 | -1 | 1 | 45.65 | 1.19 | 0.95 | 1.06 |
13 | E13 | P13 | -1 | 1 | 36.85 | 1.46 | 1.08 | 1.19 |
14 | E14 | P14 | -1 | 1 | 24.58 | -0.51 | -0.55 | -0.54 |
15 | E15 | P15 | -1 | 1 | 8.25 | -0.65 | -0.59 | -0.63 |
16 | E16 | P16 | -1 | 1 | 10.02 | -1.24 | -1.24 | -1.19 |
17 | E17 | P17 | -1 | 1 | 28.51 | -1.39 | -1.15 | -1.28 |
18 | E18 | P18 | -1 | 1 | 11.68 | -0.37 | -0.50 | -0.32 |
19 | E19 | E20 | -1 | 1 | 4.58 | -0.14 | -0.12 | -0.14 |
20 | E20 | P20 | -1 | 1 | 18.12 | 0.32 | 0.28 | 0.31 |
21 | E21 | P21 | -1 | 1 | 1.16 | 0.04 | -0.01 | 0.01 |
22 | E22 | E21 | -1 | 1 | 4.65 | -1.02 | -0.99 | -0.91 |
23 | E23 | P23 | -1 | 1 | 5.54 | -0.55 | -0.48 | -0.48 |
24 | E24 | P24 | -1 | 1 | 12.26 | -1.08 | -1.06 | -1.05 |
25 | E25 | P25 | -1 | 1 | 26.14 | -1.30 | -1.29 | -1.24 |
26 | E26 | P26 | -1 | 1 | 17.14 | -0.74 | -0.83 | -0.72 |
27 | E27 | P27 | -1 | 1 | 66.06 | -1.96 | -1.72 | -1.82 |
28 | E28 | P28 | -1 | 1 | 31.26 | -0.98 | -1.00 | -0.93 |
29 | E29 | P29 | -1 | 1 | 13.05 | -0.47 | -0.50 | -0.46 |
30 | E30 | P30 | -1 | 1 | 9.98 | -0.49 | -0.58 | -0.57 |
31 | E31 | P31 | -1 | 1 | 15.23 | -0.11 | 0.03 | 0.08 |
32 | E32 | P32 | -1 | 1 | 6.64 | -0.15 | -0.19 | -0.08 |
33 | E33 | P33 | -1 | 1 | 8.70 | 0.34 | -0.24 | -0.04 |
34 | E34 | P34 | -1 | 1 | 6.77 | 0.63 | 0.64 | 0.68 |
MD | -0.59 | -0.55 | -0.53 | |||||
MAD | 0.90 | 0.79 | 0.79 | |||||
RMSD | 1.11 | 0.95 | 0.96 |