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RSE43 results

Density functional: revTPSSh

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 -1.19 -0.93 -1.06
2 E3 P1 E1 P3 -1 -1 1 1 2.0 -4.43 -4.08 -4.10
3 E4 P1 E1 P4 -1 -1 1 1 6.9 -1.28 -1.03 -1.14
4 E5 P1 E1 P5 -1 -1 1 1 -0.7 -2.20 -1.49 -1.89
5 E6 P1 E1 P6 -1 -1 1 1 0.1 -1.49 -1.06 -1.33
6 E7 P1 E1 P7 -1 -1 1 1 1.4 -1.47 -1.09 -1.35
7 E8 P1 E1 P8 -1 -1 1 1 -3.0 -1.86 -1.50 -1.72
8 E9 P1 E1 P9 -1 -1 1 1 -1.5 -1.08 -0.80 -0.98
9 E10 P1 E1 P10 -1 -1 1 1 -2.0 -0.66 -0.38 -0.55
10 E11 P1 E1 P11 -1 -1 1 1 -17.7 -1.62 -1.42 -1.52
11 E12 P1 E1 P12 -1 -1 1 1 -10.1 -1.98 -1.78 -1.89
12 E13 P1 E1 P13 -1 -1 1 1 -8.4 -2.41 -2.29 -2.33
13 E15 P1 E1 P15 -1 -1 1 1 -6.4 -1.54 -1.31 -1.42
14 E16 P1 E1 P16 -1 -1 1 1 -6.5 -1.62 -1.38 -1.49
15 E17 P1 E1 P17 -1 -1 1 1 -6.6 -1.81 -1.53 -1.70
16 E18 P1 E1 P18 -1 -1 1 1 -6.5 -1.72 -1.46 -1.61
17 E19 P1 E1 P19 -1 -1 1 1 -3.1 -0.87 -0.51 -0.71
18 E20 P1 E1 P20 -1 -1 1 1 -3.8 -0.61 -0.51 -0.60
19 E21 P1 E1 P21 -1 -1 1 1 -12.5 -0.63 -0.44 -0.56
20 E22 P1 E1 P22 -1 -1 1 1 4.7 -0.64 -0.41 -0.56
21 E23 P1 E1 P23 -1 -1 1 1 -13.1 -0.68 -0.39 -0.55
22 E24 P1 E1 P24 -1 -1 1 1 -11.2 -1.17 -0.98 -1.07
23 E25 P1 E1 P25 -1 -1 1 1 -8.9 -1.38 -1.12 -1.28
24 E26 P1 E1 P26 -1 -1 1 1 -13.3 -0.67 -0.22 -0.44
25 E27 P1 E1 P27 -1 -1 1 1 -3.5 -1.64 -1.35 -1.54
26 E28 P1 E1 P28 -1 -1 1 1 -3.8 -0.60 -0.28 -0.49
27 E29 P1 E1 P29 -1 -1 1 1 -2.9 -0.69 -0.44 -0.57
28 E30 P1 E1 P30 -1 -1 1 1 -6.0 -0.80 -0.49 -0.70
29 E31 P1 E1 P31 -1 -1 1 1 -6.4 -1.04 -0.65 -0.89
30 E32 P1 E1 P32 -1 -1 1 1 -4.3 -0.50 -0.37 -0.46
31 E33 P1 E1 P33 -1 -1 1 1 0.6 -1.09 -1.01 -0.94
32 E34 P1 E1 P34 -1 -1 1 1 -11.5 -0.57 -0.38 -0.42
33 E35 P1 E1 P35 -1 -1 1 1 -9.1 -0.88 -0.69 -0.72
34 E36 P1 E1 P36 -1 -1 1 1 2.4 -0.83 -0.66 -0.69
35 E37 P1 E1 P37 -1 -1 1 1 -10.1 -0.50 -0.37 -0.39
36 E38 P1 E1 P38 -1 -1 1 1 -0.4 -1.41 -1.06 -1.20
37 E39 P1 E1 P39 -1 -1 1 1 -3.5 -1.30 -0.97 -1.08
38 E40 P1 E1 P40 -1 -1 1 1 -23.1 -3.52 -3.22 -3.37
39 E41 P1 E1 P41 -1 -1 1 1 -25.1 -2.74 -2.32 -2.53
40 E42 P1 E1 P42 -1 -1 1 1 -26.4 -3.15 -2.70 -2.97
41 E43 P1 E1 P43 -1 -1 1 1 -13.1 -2.64 -2.52 -2.57
42 E44 P1 E1 P44 -1 -1 1 1 -6.7 -2.25 -1.37 -1.87
43 E45 P1 E1 P45 -1 -1 1 1 -2.3 -1.01 -0.49 -0.77
MD -1.45 -1.15 -1.30
MAD 1.45 1.15 1.30
RMSD 1.68 1.42 1.55