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RSE43 results

Density functional: M06

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 -2.00 -1.91
2 E3 P1 E1 P3 -1 -1 1 1 2.0 -6.01 -5.98
3 E4 P1 E1 P4 -1 -1 1 1 6.9 -2.15 -2.14
4 E5 P1 E1 P5 -1 -1 1 1 -0.7 -2.31 -2.27
5 E6 P1 E1 P6 -1 -1 1 1 0.1 -1.14 -1.08
6 E7 P1 E1 P7 -1 -1 1 1 1.4 -1.22 -1.18
7 E8 P1 E1 P8 -1 -1 1 1 -3.0 -2.06 -2.04
8 E9 P1 E1 P9 -1 -1 1 1 -1.5 -1.06 -1.04
9 E10 P1 E1 P10 -1 -1 1 1 -2.0 -1.36 -1.33
10 E11 P1 E1 P11 -1 -1 1 1 -17.7 -1.83 -1.79
11 E12 P1 E1 P12 -1 -1 1 1 -10.1 -1.30 -1.27
12 E13 P1 E1 P13 -1 -1 1 1 -8.4 -2.19 -2.17
13 E15 P1 E1 P15 -1 -1 1 1 -6.4 -1.43 -1.37
14 E16 P1 E1 P16 -1 -1 1 1 -6.5 -1.48 -1.42
15 E17 P1 E1 P17 -1 -1 1 1 -6.6 -1.48 -1.42
16 E18 P1 E1 P18 -1 -1 1 1 -6.5 -1.38 -1.32
17 E19 P1 E1 P19 -1 -1 1 1 -3.1 -1.07 -1.02
18 E20 P1 E1 P20 -1 -1 1 1 -3.8 -0.57 -0.57
19 E21 P1 E1 P21 -1 -1 1 1 -12.5 -0.72 -0.71
20 E22 P1 E1 P22 -1 -1 1 1 4.7 -1.03 -1.02
21 E23 P1 E1 P23 -1 -1 1 1 -13.1 -0.69 -0.66
22 E24 P1 E1 P24 -1 -1 1 1 -11.2 -0.90 -0.85
23 E25 P1 E1 P25 -1 -1 1 1 -8.9 -1.53 -1.50
24 E26 P1 E1 P26 -1 -1 1 1 -13.3 -0.36 -0.30
25 E27 P1 E1 P27 -1 -1 1 1 -3.5 -1.63 -1.60
26 E28 P1 E1 P28 -1 -1 1 1 -3.8 -0.85 -0.78
27 E29 P1 E1 P29 -1 -1 1 1 -2.9 -0.65 -0.63
28 E30 P1 E1 P30 -1 -1 1 1 -6.0 -0.98 -0.95
29 E31 P1 E1 P31 -1 -1 1 1 -6.4 -1.08 -1.02
30 E32 P1 E1 P32 -1 -1 1 1 -4.3 -1.07 -1.06
31 E33 P1 E1 P33 -1 -1 1 1 0.6 -1.58 -1.55
32 E34 P1 E1 P34 -1 -1 1 1 -11.5 -0.66 -0.61
33 E35 P1 E1 P35 -1 -1 1 1 -9.1 -1.05 -1.01
34 E36 P1 E1 P36 -1 -1 1 1 2.4 -1.25 -1.23
35 E37 P1 E1 P37 -1 -1 1 1 -10.1 -0.73 -0.72
36 E38 P1 E1 P38 -1 -1 1 1 -0.4 -1.14 -1.06
37 E39 P1 E1 P39 -1 -1 1 1 -3.5 -1.13 -1.08
38 E40 P1 E1 P40 -1 -1 1 1 -23.1 -3.94 -3.92
39 E41 P1 E1 P41 -1 -1 1 1 -25.1 -2.78 -2.71
40 E42 P1 E1 P42 -1 -1 1 1 -26.4 -3.13 -3.07
41 E43 P1 E1 P43 -1 -1 1 1 -13.1 -2.31 -2.29
42 E44 P1 E1 P44 -1 -1 1 1 -6.7 -3.92 -3.89
43 E45 P1 E1 P45 -1 -1 1 1 -2.3 -0.86 -0.76
MD -1.58 -1.54
MAD 1.58 1.54
RMSD 1.90 1.87