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RSE43 results

Density functional: PW91P86

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)
1 E2 P1 E1 P2 -1 -1 1 1 -15.3 -2.84 -2.71
2 E3 P1 E1 P3 -1 -1 1 1 2.0 -7.52 -7.29
3 E4 P1 E1 P4 -1 -1 1 1 6.9 -2.89 -2.73
4 E5 P1 E1 P5 -1 -1 1 1 -0.7 -3.83 -3.37
5 E6 P1 E1 P6 -1 -1 1 1 0.1 -2.23 -1.97
6 E7 P1 E1 P7 -1 -1 1 1 1.4 -2.14 -1.90
7 E8 P1 E1 P8 -1 -1 1 1 -3.0 -3.21 -2.97
8 E9 P1 E1 P9 -1 -1 1 1 -1.5 -1.85 -1.67
9 E10 P1 E1 P10 -1 -1 1 1 -2.0 -1.91 -1.74
10 E11 P1 E1 P11 -1 -1 1 1 -17.7 -2.82 -2.71
11 E12 P1 E1 P12 -1 -1 1 1 -10.1 -2.41 -2.29
12 E13 P1 E1 P13 -1 -1 1 1 -8.4 -3.69 -3.62
13 E15 P1 E1 P15 -1 -1 1 1 -6.4 -2.17 -2.05
14 E16 P1 E1 P16 -1 -1 1 1 -6.5 -2.46 -2.34
15 E17 P1 E1 P17 -1 -1 1 1 -6.6 -2.49 -2.34
16 E18 P1 E1 P18 -1 -1 1 1 -6.5 -2.24 -2.09
17 E19 P1 E1 P19 -1 -1 1 1 -3.1 -1.95 -1.73
18 E20 P1 E1 P20 -1 -1 1 1 -3.8 -2.25 -2.18
19 E21 P1 E1 P21 -1 -1 1 1 -12.5 -3.03 -2.90
20 E22 P1 E1 P22 -1 -1 1 1 4.7 -1.47 -1.32
21 E23 P1 E1 P23 -1 -1 1 1 -13.1 -3.34 -3.16
22 E24 P1 E1 P24 -1 -1 1 1 -11.2 -3.67 -3.57
23 E25 P1 E1 P25 -1 -1 1 1 -8.9 -4.75 -4.59
24 E26 P1 E1 P26 -1 -1 1 1 -13.3 -3.41 -3.13
25 E27 P1 E1 P27 -1 -1 1 1 -3.5 -2.81 -2.62
26 E28 P1 E1 P28 -1 -1 1 1 -3.8 -2.56 -2.39
27 E29 P1 E1 P29 -1 -1 1 1 -2.9 -2.28 -2.12
28 E30 P1 E1 P30 -1 -1 1 1 -6.0 -2.98 -2.79
29 E31 P1 E1 P31 -1 -1 1 1 -6.4 -3.49 -3.26
30 E32 P1 E1 P32 -1 -1 1 1 -4.3 -2.24 -2.15
31 E33 P1 E1 P33 -1 -1 1 1 0.6 -1.01 -0.98
32 E34 P1 E1 P34 -1 -1 1 1 -11.5 -2.92 -2.83
33 E35 P1 E1 P35 -1 -1 1 1 -9.1 -3.28 -3.18
34 E36 P1 E1 P36 -1 -1 1 1 2.4 -1.53 -1.43
35 E37 P1 E1 P37 -1 -1 1 1 -10.1 -2.58 -2.50
36 E38 P1 E1 P38 -1 -1 1 1 -0.4 -2.56 -2.37
37 E39 P1 E1 P39 -1 -1 1 1 -3.5 -2.79 -2.59
38 E40 P1 E1 P40 -1 -1 1 1 -23.1 -7.00 -6.80
39 E41 P1 E1 P41 -1 -1 1 1 -25.1 -5.89 -5.65
40 E42 P1 E1 P42 -1 -1 1 1 -26.4 -6.37 -6.10
41 E43 P1 E1 P43 -1 -1 1 1 -13.1 -4.46 -4.39
42 E44 P1 E1 P44 -1 -1 1 1 -6.7 -4.80 -4.20
43 E45 P1 E1 P45 -1 -1 1 1 -2.3 -1.94 -1.65
MD -3.12 -2.94
MAD 3.12 2.94
RMSD 3.42 3.25