Density functional: BP86
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 | -4.49 | -4.45 | -4.60 |
2 | E1 | P2 | -1 | 1 | 23.36 | -2.66 | -2.80 | -2.77 |
3 | E3 | P3 | -1 | 1 | 7.27 | -0.55 | -0.51 | -0.35 |
4 | E4 | P4 | -1 | 1 | 1.06 | 0.08 | -0.12 | -0.20 |
5 | E5 | E4 | -1 | 1 | 1.23 | -0.99 | -0.42 | -0.45 |
6 | E4 | P6 | -1 | 1 | 2.49 | 1.10 | 0.64 | 0.85 |
7 | E7 | P7 | -1 | 1 | 11.15 | 0.93 | 0.66 | 0.89 |
8 | E8 | P8 | -1 | 1 | 22.59 | -2.57 | -2.15 | -1.67 |
9 | E9 | P9 | -1 | 1 | 6.54 | 2.38 | 1.97 | 2.07 |
10 | E10 | P10 | -1 | 1 | 3.80 | -2.74 | -0.88 | -1.01 |
11 | E11 | P11 | -1 | 1 | 1.58 | -7.95 | -1.80 | -1.48 |
12 | E12 | P12 | -1 | 1 | 45.65 | 6.97 | 5.92 | 6.08 |
13 | E13 | P13 | -1 | 1 | 36.85 | 1.84 | 0.81 | 0.87 |
14 | E14 | P14 | -1 | 1 | 24.58 | -0.08 | -0.19 | -0.23 |
15 | E15 | P15 | -1 | 1 | 8.25 | -0.75 | -0.48 | -0.65 |
16 | E16 | P16 | -1 | 1 | 10.02 | -0.35 | -0.35 | -0.22 |
17 | E17 | P17 | -1 | 1 | 28.51 | -3.12 | -2.27 | -2.55 |
18 | E18 | P18 | -1 | 1 | 11.68 | -0.85 | -1.17 | -0.62 |
19 | E19 | E20 | -1 | 1 | 4.58 | -0.82 | -0.79 | -0.83 |
20 | E20 | P20 | -1 | 1 | 18.12 | -0.93 | -1.04 | -0.99 |
21 | E21 | P21 | -1 | 1 | 1.16 | -0.01 | -0.20 | -0.15 |
22 | E22 | E21 | -1 | 1 | 4.65 | -0.31 | -0.17 | 0.07 |
23 | E23 | P23 | -1 | 1 | 5.54 | -0.83 | -0.59 | -0.59 |
24 | E24 | P24 | -1 | 1 | 12.26 | -1.20 | -1.02 | -1.02 |
25 | E25 | P25 | -1 | 1 | 26.14 | -0.89 | -0.76 | -0.65 |
26 | E26 | P26 | -1 | 1 | 17.14 | -0.86 | -1.00 | -0.79 |
27 | E27 | P27 | -1 | 1 | 66.06 | -7.59 | -6.77 | -6.79 |
28 | E28 | P28 | -1 | 1 | 31.26 | 0.26 | 0.32 | 0.42 |
29 | E29 | P29 | -1 | 1 | 13.05 | -2.58 | -2.50 | -2.31 |
30 | E30 | P30 | -1 | 1 | 9.98 | -0.84 | -1.05 | -1.22 |
31 | E31 | P31 | -1 | 1 | 15.23 | -2.04 | -1.26 | -0.96 |
32 | E32 | P32 | -1 | 1 | 6.64 | -1.87 | -2.06 | -1.36 |
33 | E33 | P33 | -1 | 1 | 8.70 | 1.76 | 0.13 | 0.34 |
34 | E34 | P34 | -1 | 1 | 6.77 | 1.42 | 1.44 | 1.64 |
MD | -0.91 | -0.73 | -0.62 | |||||
MAD | 1.90 | 1.43 | 1.40 | |||||
RMSD | 2.76 | 2.10 | 2.09 |