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RSE43 results

Density functional: M05

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 -3.09 -2.94
2 E3 P1 E1 P3 -1 -1 1 1 2.0 -6.17 -6.01
3 E4 P1 E1 P4 -1 -1 1 1 6.9 -1.84 -1.72
4 E5 P1 E1 P5 -1 -1 1 1 -0.7 -2.92 -2.58
5 E6 P1 E1 P6 -1 -1 1 1 0.1 -1.59 -1.37
6 E7 P1 E1 P7 -1 -1 1 1 1.4 -1.52 -1.33
7 E8 P1 E1 P8 -1 -1 1 1 -3.0 -2.25 -2.07
8 E9 P1 E1 P9 -1 -1 1 1 -1.5 -1.40 -1.27
9 E10 P1 E1 P10 -1 -1 1 1 -2.0 -1.67 -1.52
10 E11 P1 E1 P11 -1 -1 1 1 -17.7 -3.47 -3.36
11 E12 P1 E1 P12 -1 -1 1 1 -10.1 -1.46 -1.36
12 E13 P1 E1 P13 -1 -1 1 1 -8.4 -2.52 -2.47
13 E15 P1 E1 P15 -1 -1 1 1 -6.4 -1.68 -1.56
14 E16 P1 E1 P16 -1 -1 1 1 -6.5 -1.78 -1.65
15 E17 P1 E1 P17 -1 -1 1 1 -6.6 -1.77 -1.62
16 E18 P1 E1 P18 -1 -1 1 1 -6.5 -1.68 -1.54
17 E19 P1 E1 P19 -1 -1 1 1 -3.1 -1.68 -1.49
18 E20 P1 E1 P20 -1 -1 1 1 -3.8 -0.64 -0.59
19 E21 P1 E1 P21 -1 -1 1 1 -12.5 -0.95 -0.86
20 E22 P1 E1 P22 -1 -1 1 1 4.7 -0.84 -0.73
21 E23 P1 E1 P23 -1 -1 1 1 -13.1 -1.04 -0.89
22 E24 P1 E1 P24 -1 -1 1 1 -11.2 -1.48 -1.37
23 E25 P1 E1 P25 -1 -1 1 1 -8.9 -1.98 -1.85
24 E26 P1 E1 P26 -1 -1 1 1 -13.3 -0.97 -0.74
25 E27 P1 E1 P27 -1 -1 1 1 -3.5 -1.77 -1.62
26 E28 P1 E1 P28 -1 -1 1 1 -3.8 -1.17 -0.99
27 E29 P1 E1 P29 -1 -1 1 1 -2.9 -1.49 -1.37
28 E30 P1 E1 P30 -1 -1 1 1 -6.0 -1.33 -1.18
29 E31 P1 E1 P31 -1 -1 1 1 -6.4 -1.63 -1.42
30 E32 P1 E1 P32 -1 -1 1 1 -4.3 -1.38 -1.32
31 E33 P1 E1 P33 -1 -1 1 1 0.6 -1.64 -1.60
32 E34 P1 E1 P34 -1 -1 1 1 -11.5 -1.13 -1.03
33 E35 P1 E1 P35 -1 -1 1 1 -9.1 -1.64 -1.54
34 E36 P1 E1 P36 -1 -1 1 1 2.4 -1.19 -1.11
35 E37 P1 E1 P37 -1 -1 1 1 -10.1 -1.22 -1.16
36 E38 P1 E1 P38 -1 -1 1 1 -0.4 -1.53 -1.35
37 E39 P1 E1 P39 -1 -1 1 1 -3.5 -1.96 -1.79
38 E40 P1 E1 P40 -1 -1 1 1 -23.1 -3.87 -3.72
39 E41 P1 E1 P41 -1 -1 1 1 -25.1 -2.92 -2.71
40 E42 P1 E1 P42 -1 -1 1 1 -26.4 -3.12 -2.90
41 E43 P1 E1 P43 -1 -1 1 1 -13.1 -3.35 -3.29
42 E44 P1 E1 P44 -1 -1 1 1 -6.7 -5.31 -4.89
43 E45 P1 E1 P45 -1 -1 1 1 -2.3 -1.55 -1.28
MD -1.99 -1.84
MAD 1.99 1.84
RMSD 2.28 2.14