Density functional: mPWPW91
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 | E2 | P1 | E1 | P2 | -1 | -1 | 1 | 1 | -15.3 | -2.53 | -2.19 | -2.36 |
2 | E3 | P1 | E1 | P3 | -1 | -1 | 1 | 1 | 2.0 | -7.43 | -6.92 | -6.92 |
3 | E4 | P1 | E1 | P4 | -1 | -1 | 1 | 1 | 6.9 | -2.94 | -2.57 | -2.73 |
4 | E5 | P1 | E1 | P5 | -1 | -1 | 1 | 1 | -0.7 | -3.79 | -2.73 | -3.33 |
5 | E6 | P1 | E1 | P6 | -1 | -1 | 1 | 1 | 0.1 | -2.26 | -1.64 | -2.02 |
6 | E7 | P1 | E1 | P7 | -1 | -1 | 1 | 1 | 1.4 | -2.16 | -1.60 | -1.97 |
7 | E8 | P1 | E1 | P8 | -1 | -1 | 1 | 1 | -3.0 | -3.11 | -2.56 | -2.88 |
8 | E9 | P1 | E1 | P9 | -1 | -1 | 1 | 1 | -1.5 | -1.86 | -1.44 | -1.70 |
9 | E10 | P1 | E1 | P10 | -1 | -1 | 1 | 1 | -2.0 | -1.80 | -1.39 | -1.63 |
10 | E11 | P1 | E1 | P11 | -1 | -1 | 1 | 1 | -17.7 | -2.56 | -2.28 | -2.41 |
11 | E12 | P1 | E1 | P12 | -1 | -1 | 1 | 1 | -10.1 | -2.25 | -1.96 | -2.11 |
12 | E13 | P1 | E1 | P13 | -1 | -1 | 1 | 1 | -8.4 | -3.46 | -3.29 | -3.35 |
13 | E15 | P1 | E1 | P15 | -1 | -1 | 1 | 1 | -6.4 | -2.11 | -1.80 | -1.93 |
14 | E16 | P1 | E1 | P16 | -1 | -1 | 1 | 1 | -6.5 | -2.36 | -2.04 | -2.18 |
15 | E17 | P1 | E1 | P17 | -1 | -1 | 1 | 1 | -6.6 | -2.39 | -2.01 | -2.22 |
16 | E18 | P1 | E1 | P18 | -1 | -1 | 1 | 1 | -6.5 | -2.18 | -1.81 | -2.01 |
17 | E19 | P1 | E1 | P19 | -1 | -1 | 1 | 1 | -3.1 | -1.89 | -1.36 | -1.65 |
18 | E20 | P1 | E1 | P20 | -1 | -1 | 1 | 1 | -3.8 | -2.05 | -1.89 | -2.03 |
19 | E21 | P1 | E1 | P21 | -1 | -1 | 1 | 1 | -12.5 | -2.67 | -2.39 | -2.56 |
20 | E22 | P1 | E1 | P22 | -1 | -1 | 1 | 1 | 4.7 | -1.40 | -1.05 | -1.26 |
21 | E23 | P1 | E1 | P23 | -1 | -1 | 1 | 1 | -13.1 | -3.06 | -2.63 | -2.85 |
22 | E24 | P1 | E1 | P24 | -1 | -1 | 1 | 1 | -11.2 | -3.40 | -3.15 | -3.26 |
23 | E25 | P1 | E1 | P25 | -1 | -1 | 1 | 1 | -8.9 | -4.43 | -4.05 | -4.28 |
24 | E26 | P1 | E1 | P26 | -1 | -1 | 1 | 1 | -13.3 | -3.30 | -2.65 | -2.95 |
25 | E27 | P1 | E1 | P27 | -1 | -1 | 1 | 1 | -3.5 | -2.68 | -2.25 | -2.52 |
26 | E28 | P1 | E1 | P28 | -1 | -1 | 1 | 1 | -3.8 | -2.43 | -1.98 | -2.27 |
27 | E29 | P1 | E1 | P29 | -1 | -1 | 1 | 1 | -2.9 | -2.31 | -1.94 | -2.12 |
28 | E30 | P1 | E1 | P30 | -1 | -1 | 1 | 1 | -6.0 | -2.76 | -2.31 | -2.62 |
29 | E31 | P1 | E1 | P31 | -1 | -1 | 1 | 1 | -6.4 | -3.28 | -2.72 | -3.06 |
30 | E32 | P1 | E1 | P32 | -1 | -1 | 1 | 1 | -4.3 | -2.04 | -1.84 | -1.97 |
31 | E33 | P1 | E1 | P33 | -1 | -1 | 1 | 1 | 0.6 | -0.97 | -0.87 | -0.73 |
32 | E34 | P1 | E1 | P34 | -1 | -1 | 1 | 1 | -11.5 | -2.56 | -2.31 | -2.35 |
33 | E35 | P1 | E1 | P35 | -1 | -1 | 1 | 1 | -9.1 | -2.97 | -2.71 | -2.72 |
34 | E36 | P1 | E1 | P36 | -1 | -1 | 1 | 1 | 2.4 | -1.41 | -1.16 | -1.20 |
35 | E37 | P1 | E1 | P37 | -1 | -1 | 1 | 1 | -10.1 | -2.25 | -2.06 | -2.08 |
36 | E38 | P1 | E1 | P38 | -1 | -1 | 1 | 1 | -0.4 | -2.45 | -1.97 | -2.14 |
37 | E39 | P1 | E1 | P39 | -1 | -1 | 1 | 1 | -3.5 | -2.72 | -2.24 | -2.38 |
38 | E40 | P1 | E1 | P40 | -1 | -1 | 1 | 1 | -23.1 | -6.70 | -6.25 | -6.48 |
39 | E41 | P1 | E1 | P41 | -1 | -1 | 1 | 1 | -25.1 | -5.61 | -5.02 | -5.30 |
40 | E42 | P1 | E1 | P42 | -1 | -1 | 1 | 1 | -26.4 | -6.09 | -5.45 | -5.81 |
41 | E43 | P1 | E1 | P43 | -1 | -1 | 1 | 1 | -13.1 | -4.16 | -3.98 | -4.05 |
42 | E44 | P1 | E1 | P44 | -1 | -1 | 1 | 1 | -6.7 | -5.03 | -3.69 | -4.40 |
43 | E45 | P1 | E1 | P45 | -1 | -1 | 1 | 1 | -2.3 | -2.02 | -1.28 | -1.65 |
MD | -2.97 | -2.54 | -2.75 | |||||||||
MAD | 2.97 | 2.54 | 2.75 | |||||||||
RMSD | 3.27 | 2.86 | 3.05 |