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RSE43 results

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