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CDIE20 results

Density functional: PBE1KCIS

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 R20 P20 -1 1 -3.3 3.01 2.72 2.90
2 R21 P20 -1 1 4.4 1.33 1.06 1.33
3 R22 P22 -1 1 -5.9 1.42 0.83 1.18
4 R25 P25 -1 1 -4.8 3.44 2.96 3.00
5 R26 P26 -1 1 -2.5 3.15 2.80 2.97
6 R28 P26 -1 1 4.0 1.37 1.05 1.30
7 R29 P25 -1 1 4.5 1.73 1.22 1.41
8 R40 P40 -1 1 1.7 0.21 0.48 0.47
9 R43 P43 -1 1 2.9 -0.03 0.20 0.15
10 R44 P44 -1 1 3.7 2.07 1.57 1.76
11 R45 P45 -1 1 1.2 0.96 0.85 0.82
12 R46 P46 -1 1 3.7 1.95 1.41 1.55
13 R47 P47 -1 1 3.8 2.22 1.70 1.89
14 R48 P48 -1 1 4.4 2.26 1.53 1.70
15 R49 P49 -1 1 4.2 0.65 0.67 0.63
16 R51 P51 -1 1 1.6 -0.51 -0.08 -0.34
17 R52 P52 -1 1 4.2 0.70 0.70 0.67
18 R56 P56 -1 1 5.9 1.29 1.32 1.33
19 R57 P51 -1 1 5.8 0.84 0.48 0.67
20 R60 P60 -1 1 8.6 1.37 0.90 1.14
MD 1.47 1.22 1.33
MAD 1.53 1.23 1.36
RMSD 1.79 1.46 1.59