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RSE43 results

Density functional: PWPB95

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 -0.33 -0.21 -0.29
2 E3 P1 E1 P3 -1 -1 1 1 2.0 -1.70 -1.52 -1.60
3 E4 P1 E1 P4 -1 -1 1 1 6.9 -0.83 -0.70 -0.79
4 E5 P1 E1 P5 -1 -1 1 1 -0.7 -1.14 -0.76 -1.04
5 E6 P1 E1 P6 -1 -1 1 1 0.1 -0.68 -0.46 -0.63
6 E7 P1 E1 P7 -1 -1 1 1 1.4 -0.60 -0.40 -0.56
7 E8 P1 E1 P8 -1 -1 1 1 -3.0 -1.03 -0.84 -0.99
8 E9 P1 E1 P9 -1 -1 1 1 -1.5 -0.53 -0.37 -0.50
9 E10 P1 E1 P10 -1 -1 1 1 -2.0 -0.64 -0.49 -0.60
10 E11 P1 E1 P11 -1 -1 1 1 -17.7 -0.59 -0.49 -0.55
11 E12 P1 E1 P12 -1 -1 1 1 -10.1 -0.49 -0.39 -0.46
12 E13 P1 E1 P13 -1 -1 1 1 -8.4 -0.79 -0.74 -0.77
13 E15 P1 E1 P15 -1 -1 1 1 -6.4 -0.72 -0.61 -0.68
14 E16 P1 E1 P16 -1 -1 1 1 -6.5 -0.73 -0.61 -0.69
15 E17 P1 E1 P17 -1 -1 1 1 -6.6 -0.75 -0.61 -0.71
16 E18 P1 E1 P18 -1 -1 1 1 -6.5 -0.68 -0.56 -0.65
17 E19 P1 E1 P19 -1 -1 1 1 -3.1 -0.55 -0.36 -0.50
18 E20 P1 E1 P20 -1 -1 1 1 -3.8 -0.73 -0.68 -0.73
19 E21 P1 E1 P21 -1 -1 1 1 -12.5 -1.31 -1.21 -1.29
20 E22 P1 E1 P22 -1 -1 1 1 4.7 -0.38 -0.26 -0.36
21 E23 P1 E1 P23 -1 -1 1 1 -13.1 -1.50 -1.35 -1.46
22 E24 P1 E1 P24 -1 -1 1 1 -11.2 -1.25 -1.16 -1.21
23 E25 P1 E1 P25 -1 -1 1 1 -8.9 -1.61 -1.48 -1.58
24 E26 P1 E1 P26 -1 -1 1 1 -13.3 -1.55 -1.32 -1.48
25 E27 P1 E1 P27 -1 -1 1 1 -3.5 -0.61 -0.46 -0.58
26 E28 P1 E1 P28 -1 -1 1 1 -3.8 -0.89 -0.72 -0.85
27 E29 P1 E1 P29 -1 -1 1 1 -2.9 -0.88 -0.75 -0.85
28 E30 P1 E1 P30 -1 -1 1 1 -6.0 -1.01 -0.85 -0.98
29 E31 P1 E1 P31 -1 -1 1 1 -6.4 -1.11 -0.90 -1.06
30 E32 P1 E1 P32 -1 -1 1 1 -4.3 -0.86 -0.79 -0.85
31 E33 P1 E1 P33 -1 -1 1 1 0.6 -0.41 -0.37 -0.36
32 E34 P1 E1 P34 -1 -1 1 1 -11.5 -1.10 -1.01 -1.05
33 E35 P1 E1 P35 -1 -1 1 1 -9.1 -0.85 -0.76 -0.80
34 E36 P1 E1 P36 -1 -1 1 1 2.4 -0.47 -0.39 -0.44
35 E37 P1 E1 P37 -1 -1 1 1 -10.1 -0.90 -0.83 -0.87
36 E38 P1 E1 P38 -1 -1 1 1 -0.4 -0.61 -0.44 -0.54
37 E39 P1 E1 P39 -1 -1 1 1 -3.5 -0.78 -0.61 -0.72
38 E40 P1 E1 P40 -1 -1 1 1 -23.1 -2.74 -2.57 -2.69
39 E41 P1 E1 P41 -1 -1 1 1 -25.1 -2.60 -2.39 -2.54
40 E42 P1 E1 P42 -1 -1 1 1 -26.4 -2.91 -2.69 -2.86
41 E43 P1 E1 P43 -1 -1 1 1 -13.1 -1.05 -0.99 -1.03
42 E44 P1 E1 P44 -1 -1 1 1 -6.7 -1.94 -1.47 -1.85
43 E45 P1 E1 P45 -1 -1 1 1 -2.3 -0.77 -0.51 -0.70
MD -1.01 -0.86 -0.97
MAD 1.01 0.86 0.97
RMSD 1.18 1.03 1.14