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RSE43 results

Density functional: revTPSS

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 -1.70 -1.44 -1.54
2 E3 P1 E1 P3 -1 -1 1 1 2.0 -5.63 -5.26 -5.27
3 E4 P1 E1 P4 -1 -1 1 1 6.9 -1.77 -1.50 -1.62
4 E5 P1 E1 P5 -1 -1 1 1 -0.7 -2.85 -2.09 -2.50
5 E6 P1 E1 P6 -1 -1 1 1 0.1 -1.86 -1.40 -1.66
6 E7 P1 E1 P7 -1 -1 1 1 1.4 -1.83 -1.43 -1.68
7 E8 P1 E1 P8 -1 -1 1 1 -3.0 -2.47 -2.08 -2.29
8 E9 P1 E1 P9 -1 -1 1 1 -1.5 -1.41 -1.11 -1.28
9 E10 P1 E1 P10 -1 -1 1 1 -2.0 -0.80 -0.50 -0.66
10 E11 P1 E1 P11 -1 -1 1 1 -17.7 -1.94 -1.73 -1.81
11 E12 P1 E1 P12 -1 -1 1 1 -10.1 -2.39 -2.18 -2.27
12 E13 P1 E1 P13 -1 -1 1 1 -8.4 -2.98 -2.86 -2.88
13 E15 P1 E1 P15 -1 -1 1 1 -6.4 -1.96 -1.72 -1.80
14 E16 P1 E1 P16 -1 -1 1 1 -6.5 -2.11 -1.87 -1.96
15 E17 P1 E1 P17 -1 -1 1 1 -6.6 -2.29 -2.00 -2.15
16 E18 P1 E1 P18 -1 -1 1 1 -6.5 -2.15 -1.88 -2.01
17 E19 P1 E1 P19 -1 -1 1 1 -3.1 -1.10 -0.71 -0.89
18 E20 P1 E1 P20 -1 -1 1 1 -3.8 -0.83 -0.72 -0.82
19 E21 P1 E1 P21 -1 -1 1 1 -12.5 -1.00 -0.80 -0.91
20 E22 P1 E1 P22 -1 -1 1 1 4.7 -0.67 -0.42 -0.55
21 E23 P1 E1 P23 -1 -1 1 1 -13.1 -1.15 -0.83 -0.97
22 E24 P1 E1 P24 -1 -1 1 1 -11.2 -1.80 -1.61 -1.67
23 E25 P1 E1 P25 -1 -1 1 1 -8.9 -2.12 -1.84 -1.99
24 E26 P1 E1 P26 -1 -1 1 1 -13.3 -1.19 -0.71 -0.90
25 E27 P1 E1 P27 -1 -1 1 1 -3.5 -2.10 -1.79 -1.97
26 E28 P1 E1 P28 -1 -1 1 1 -3.8 -0.82 -0.49 -0.69
27 E29 P1 E1 P29 -1 -1 1 1 -2.9 -0.87 -0.60 -0.71
28 E30 P1 E1 P30 -1 -1 1 1 -6.0 -1.17 -0.85 -1.05
29 E31 P1 E1 P31 -1 -1 1 1 -6.4 -1.54 -1.13 -1.36
30 E32 P1 E1 P32 -1 -1 1 1 -4.3 -0.59 -0.44 -0.53
31 E33 P1 E1 P33 -1 -1 1 1 0.6 -1.25 -1.17 -1.08
32 E34 P1 E1 P34 -1 -1 1 1 -11.5 -1.04 -0.85 -0.88
33 E35 P1 E1 P35 -1 -1 1 1 -9.1 -1.51 -1.31 -1.31
34 E36 P1 E1 P36 -1 -1 1 1 2.4 -0.96 -0.78 -0.80
35 E37 P1 E1 P37 -1 -1 1 1 -10.1 -0.89 -0.75 -0.76
36 E38 P1 E1 P38 -1 -1 1 1 -0.4 -1.99 -1.63 -1.74
37 E39 P1 E1 P39 -1 -1 1 1 -3.5 -1.81 -1.46 -1.54
38 E40 P1 E1 P40 -1 -1 1 1 -23.1 -4.47 -4.15 -4.28
39 E41 P1 E1 P41 -1 -1 1 1 -25.1 -3.65 -3.21 -3.38
40 E42 P1 E1 P42 -1 -1 1 1 -26.4 -4.06 -3.59 -3.82
41 E43 P1 E1 P43 -1 -1 1 1 -13.1 -3.27 -3.14 -3.17
42 E44 P1 E1 P44 -1 -1 1 1 -6.7 -2.61 -1.66 -2.13
43 E45 P1 E1 P45 -1 -1 1 1 -2.3 -1.24 -0.69 -0.92
MD -1.90 -1.59 -1.73
MAD 1.90 1.59 1.73
RMSD 2.18 1.89 2.01