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RSE43 results

Density functional: OLYP

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 -2.81 -2.08 -2.53
2 E3 P1 E1 P3 -1 -1 1 1 2.0 -7.85 -6.56 -6.41
3 E4 P1 E1 P4 -1 -1 1 1 6.9 -3.58 -2.44 -3.02
4 E5 P1 E1 P5 -1 -1 1 1 -0.7 -3.97 -2.22 -2.77
5 E6 P1 E1 P6 -1 -1 1 1 0.1 -2.40 -1.29 -1.75
6 E7 P1 E1 P7 -1 -1 1 1 1.4 -2.29 -1.35 -1.69
7 E8 P1 E1 P8 -1 -1 1 1 -3.0 -3.14 -2.05 -2.46
8 E9 P1 E1 P9 -1 -1 1 1 -1.5 -1.95 -1.05 -1.45
9 E10 P1 E1 P10 -1 -1 1 1 -2.0 -1.82 -0.93 -1.34
10 E11 P1 E1 P11 -1 -1 1 1 -17.7 -2.85 -2.14 -2.56
11 E12 P1 E1 P12 -1 -1 1 1 -10.1 -2.45 -1.78 -2.14
12 E13 P1 E1 P13 -1 -1 1 1 -8.4 -3.72 -3.29 -3.45
13 E15 P1 E1 P15 -1 -1 1 1 -6.4 -2.31 -1.57 -1.88
14 E16 P1 E1 P16 -1 -1 1 1 -6.5 -2.54 -1.82 -2.15
15 E17 P1 E1 P17 -1 -1 1 1 -6.6 -2.56 -1.84 -2.16
16 E18 P1 E1 P18 -1 -1 1 1 -6.5 -2.37 -1.66 -1.96
17 E19 P1 E1 P19 -1 -1 1 1 -3.1 -2.05 -0.89 -1.35
18 E20 P1 E1 P20 -1 -1 1 1 -3.8 -2.12 -1.43 -2.08
19 E21 P1 E1 P21 -1 -1 1 1 -12.5 -2.64 -1.85 -2.32
20 E22 P1 E1 P22 -1 -1 1 1 4.7 -1.41 -0.37 -0.94
21 E23 P1 E1 P23 -1 -1 1 1 -13.1 -3.09 -1.97 -2.49
22 E24 P1 E1 P24 -1 -1 1 1 -11.2 -3.68 -2.90 -3.37
23 E25 P1 E1 P25 -1 -1 1 1 -8.9 -4.50 -3.57 -4.02
24 E26 P1 E1 P26 -1 -1 1 1 -13.3 -3.47 -1.89 -2.46
25 E27 P1 E1 P27 -1 -1 1 1 -3.5 -2.82 -1.88 -2.46
26 E28 P1 E1 P28 -1 -1 1 1 -3.8 -2.60 -1.47 -2.23
27 E29 P1 E1 P29 -1 -1 1 1 -2.9 -2.52 -1.12 -1.75
28 E30 P1 E1 P30 -1 -1 1 1 -6.0 -2.76 -1.71 -2.46
29 E31 P1 E1 P31 -1 -1 1 1 -6.4 -3.36 -2.18 -2.96
30 E32 P1 E1 P32 -1 -1 1 1 -4.3 -2.04 -1.12 -1.77
31 E33 P1 E1 P33 -1 -1 1 1 0.6 -1.18 -0.92 -0.53
32 E34 P1 E1 P34 -1 -1 1 1 -11.5 -2.77 -1.95 -2.34
33 E35 P1 E1 P35 -1 -1 1 1 -9.1 -3.12 -2.37 -2.64
34 E36 P1 E1 P36 -1 -1 1 1 2.4 -1.62 -0.78 -1.06
35 E37 P1 E1 P37 -1 -1 1 1 -10.1 -2.48 -1.73 -2.05
36 E38 P1 E1 P38 -1 -1 1 1 -0.4 -2.63 -1.52 -1.86
37 E39 P1 E1 P39 -1 -1 1 1 -3.5 -3.10 -1.71 -2.12
38 E40 P1 E1 P40 -1 -1 1 1 -23.1 -6.74 -5.61 -6.15
39 E41 P1 E1 P41 -1 -1 1 1 -25.1 -5.73 -4.16 -4.94
40 E42 P1 E1 P42 -1 -1 1 1 -26.4 -6.06 -4.59 -5.33
41 E43 P1 E1 P43 -1 -1 1 1 -13.1 -4.42 -3.90 -4.17
42 E44 P1 E1 P44 -1 -1 1 1 -6.7 -5.62 -2.50 -3.63
43 E45 P1 E1 P45 -1 -1 1 1 -2.3 -2.29 -0.71 -1.29
MD -3.15 -2.11 -2.57
MAD 3.15 2.11 2.57
RMSD 3.45 2.46 2.87