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RSE43 results

Density functional: B98

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 -2.20 -1.93 -2.11
2 E3 P1 E1 P3 -1 -1 1 1 2.0 -4.81 -4.32 -4.41
3 E4 P1 E1 P4 -1 -1 1 1 6.9 -1.80 -1.45 -1.64
4 E5 P1 E1 P5 -1 -1 1 1 -0.7 -2.85 -1.85 -2.56
5 E6 P1 E1 P6 -1 -1 1 1 0.1 -1.56 -1.00 -1.42
6 E7 P1 E1 P7 -1 -1 1 1 1.4 -1.46 -0.95 -1.35
7 E8 P1 E1 P8 -1 -1 1 1 -3.0 -2.51 -1.99 -2.37
8 E9 P1 E1 P9 -1 -1 1 1 -1.5 -1.22 -0.81 -1.12
9 E10 P1 E1 P10 -1 -1 1 1 -2.0 -1.38 -1.01 -1.28
10 E11 P1 E1 P11 -1 -1 1 1 -17.7 -2.35 -2.11 -2.28
11 E12 P1 E1 P12 -1 -1 1 1 -10.1 -2.11 -1.85 -2.03
12 E13 P1 E1 P13 -1 -1 1 1 -8.4 -2.81 -2.65 -2.75
13 E15 P1 E1 P15 -1 -1 1 1 -6.4 -1.67 -1.40 -1.57
14 E16 P1 E1 P16 -1 -1 1 1 -6.5 -1.74 -1.47 -1.64
15 E17 P1 E1 P17 -1 -1 1 1 -6.6 -1.82 -1.49 -1.72
16 E18 P1 E1 P18 -1 -1 1 1 -6.5 -1.76 -1.44 -1.66
17 E19 P1 E1 P19 -1 -1 1 1 -3.1 -1.43 -0.95 -1.29
18 E20 P1 E1 P20 -1 -1 1 1 -3.8 -1.38 -1.23 -1.37
19 E21 P1 E1 P21 -1 -1 1 1 -12.5 -1.95 -1.68 -1.89
20 E22 P1 E1 P22 -1 -1 1 1 4.7 -1.05 -0.71 -0.97
21 E23 P1 E1 P23 -1 -1 1 1 -13.1 -2.18 -1.79 -2.06
22 E24 P1 E1 P24 -1 -1 1 1 -11.2 -2.33 -2.12 -2.25
23 E25 P1 E1 P25 -1 -1 1 1 -8.9 -2.76 -2.41 -2.67
24 E26 P1 E1 P26 -1 -1 1 1 -13.3 -2.28 -1.69 -2.07
25 E27 P1 E1 P27 -1 -1 1 1 -3.5 -2.11 -1.71 -2.02
26 E28 P1 E1 P28 -1 -1 1 1 -3.8 -1.76 -1.38 -1.66
27 E29 P1 E1 P29 -1 -1 1 1 -2.9 -1.79 -1.46 -1.67
28 E30 P1 E1 P30 -1 -1 1 1 -6.0 -1.87 -1.46 -1.79
29 E31 P1 E1 P31 -1 -1 1 1 -6.4 -2.13 -1.62 -2.00
30 E32 P1 E1 P32 -1 -1 1 1 -4.3 -1.58 -1.39 -1.55
31 E33 P1 E1 P33 -1 -1 1 1 0.6 -1.14 -1.06 -0.99
32 E34 P1 E1 P34 -1 -1 1 1 -11.5 -1.48 -1.27 -1.37
33 E35 P1 E1 P35 -1 -1 1 1 -9.1 -1.56 -1.34 -1.42
34 E36 P1 E1 P36 -1 -1 1 1 2.4 -0.99 -0.76 -0.87
35 E37 P1 E1 P37 -1 -1 1 1 -10.1 -1.31 -1.13 -1.21
36 E38 P1 E1 P38 -1 -1 1 1 -0.4 -1.39 -0.98 -1.22
37 E39 P1 E1 P39 -1 -1 1 1 -3.5 -1.77 -1.33 -1.57
38 E40 P1 E1 P40 -1 -1 1 1 -23.1 -4.70 -4.27 -4.58
39 E41 P1 E1 P41 -1 -1 1 1 -25.1 -3.93 -3.39 -3.76
40 E42 P1 E1 P42 -1 -1 1 1 -26.4 -4.32 -3.73 -4.16
41 E43 P1 E1 P43 -1 -1 1 1 -13.1 -3.31 -3.15 -3.26
42 E44 P1 E1 P44 -1 -1 1 1 -6.7 -3.89 -2.58 -3.49
43 E45 P1 E1 P45 -1 -1 1 1 -2.3 -1.51 -0.88 -1.30
MD -2.14 -1.75 -2.01
MAD 2.14 1.75 2.01
RMSD 2.34 1.96 2.21