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RSE43 results

Density functional: B97-1

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 -2.38 -2.15 -2.29
2 E3 P1 E1 P3 -1 -1 1 1 2.0 -5.13 -4.71 -4.81
3 E4 P1 E1 P4 -1 -1 1 1 6.9 -2.06 -1.75 -1.93
4 E5 P1 E1 P5 -1 -1 1 1 -0.7 -2.90 -2.04 -2.65
5 E6 P1 E1 P6 -1 -1 1 1 0.1 -1.61 -1.12 -1.48
6 E7 P1 E1 P7 -1 -1 1 1 1.4 -1.51 -1.06 -1.41
7 E8 P1 E1 P8 -1 -1 1 1 -3.0 -2.54 -2.09 -2.42
8 E9 P1 E1 P9 -1 -1 1 1 -1.5 -1.28 -0.94 -1.20
9 E10 P1 E1 P10 -1 -1 1 1 -2.0 -1.44 -1.12 -1.36
10 E11 P1 E1 P11 -1 -1 1 1 -17.7 -2.49 -2.28 -2.42
11 E12 P1 E1 P12 -1 -1 1 1 -10.1 -2.29 -2.06 -2.22
12 E13 P1 E1 P13 -1 -1 1 1 -8.4 -2.98 -2.85 -2.93
13 E15 P1 E1 P15 -1 -1 1 1 -6.4 -1.80 -1.56 -1.70
14 E16 P1 E1 P16 -1 -1 1 1 -6.5 -1.87 -1.64 -1.78
15 E17 P1 E1 P17 -1 -1 1 1 -6.6 -1.96 -1.68 -1.87
16 E18 P1 E1 P18 -1 -1 1 1 -6.5 -1.89 -1.61 -1.81
17 E19 P1 E1 P19 -1 -1 1 1 -3.1 -1.46 -1.05 -1.34
18 E20 P1 E1 P20 -1 -1 1 1 -3.8 -1.50 -1.37 -1.49
19 E21 P1 E1 P21 -1 -1 1 1 -12.5 -2.14 -1.91 -2.09
20 E22 P1 E1 P22 -1 -1 1 1 4.7 -1.05 -0.77 -0.99
21 E23 P1 E1 P23 -1 -1 1 1 -13.1 -2.38 -2.04 -2.27
22 E24 P1 E1 P24 -1 -1 1 1 -11.2 -2.58 -2.41 -2.52
23 E25 P1 E1 P25 -1 -1 1 1 -8.9 -3.01 -2.71 -2.94
24 E26 P1 E1 P26 -1 -1 1 1 -13.3 -2.47 -1.96 -2.29
25 E27 P1 E1 P27 -1 -1 1 1 -3.5 -2.25 -1.90 -2.17
26 E28 P1 E1 P28 -1 -1 1 1 -3.8 -1.87 -1.54 -1.79
27 E29 P1 E1 P29 -1 -1 1 1 -2.9 -1.82 -1.53 -1.72
28 E30 P1 E1 P30 -1 -1 1 1 -6.0 -2.02 -1.67 -1.95
29 E31 P1 E1 P31 -1 -1 1 1 -6.4 -2.30 -1.87 -2.19
30 E32 P1 E1 P32 -1 -1 1 1 -4.3 -1.65 -1.48 -1.61
31 E33 P1 E1 P33 -1 -1 1 1 0.6 -1.16 -1.09 -1.04
32 E34 P1 E1 P34 -1 -1 1 1 -11.5 -1.76 -1.58 -1.66
33 E35 P1 E1 P35 -1 -1 1 1 -9.1 -1.83 -1.64 -1.71
34 E36 P1 E1 P36 -1 -1 1 1 2.4 -1.09 -0.89 -0.99
35 E37 P1 E1 P37 -1 -1 1 1 -10.1 -1.55 -1.39 -1.47
36 E38 P1 E1 P38 -1 -1 1 1 -0.4 -1.54 -1.18 -1.38
37 E39 P1 E1 P39 -1 -1 1 1 -3.5 -1.96 -1.58 -1.79
38 E40 P1 E1 P40 -1 -1 1 1 -23.1 -5.00 -4.63 -4.89
39 E41 P1 E1 P41 -1 -1 1 1 -25.1 -4.25 -3.79 -4.10
40 E42 P1 E1 P42 -1 -1 1 1 -26.4 -4.63 -4.12 -4.49
41 E43 P1 E1 P43 -1 -1 1 1 -13.1 -3.48 -3.35 -3.44
42 E44 P1 E1 P44 -1 -1 1 1 -6.7 -3.96 -2.84 -3.64
43 E45 P1 E1 P45 -1 -1 1 1 -2.3 -1.52 -0.97 -1.33
MD -2.29 -1.95 -2.18
MAD 2.29 1.95 2.18
RMSD 2.50 2.17 2.38