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CDIE20 results

Density functional: PBEhPBE

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 2.66 2.43 2.59
2 R21 P20 -1 1 4.4 1.81 1.60 1.83
3 R22 P22 -1 1 -5.9 1.81 1.35 1.65
4 R25 P25 -1 1 -4.8 3.15 2.79 2.82
5 R26 P26 -1 1 -2.5 2.76 2.47 2.63
6 R28 P26 -1 1 4.0 1.89 1.63 1.85
7 R29 P25 -1 1 4.5 2.03 1.64 1.80
8 R40 P40 -1 1 1.7 0.64 0.84 0.87
9 R43 P43 -1 1 2.9 0.49 0.67 0.64
10 R44 P44 -1 1 3.7 2.46 2.08 2.23
11 R45 P45 -1 1 1.2 1.29 1.21 1.21
12 R46 P46 -1 1 3.7 2.25 1.80 1.92
13 R47 P47 -1 1 3.8 2.61 2.20 2.36
14 R48 P48 -1 1 4.4 2.54 1.95 2.10
15 R49 P49 -1 1 4.2 1.16 1.17 1.14
16 R51 P51 -1 1 1.6 0.04 0.37 0.18
17 R52 P52 -1 1 4.2 1.23 1.22 1.20
18 R56 P56 -1 1 5.9 1.76 1.79 1.78
19 R57 P51 -1 1 5.8 1.15 0.87 1.01
20 R60 P60 -1 1 8.6 1.77 1.40 1.58
MD 1.78 1.57 1.67
MAD 1.78 1.57 1.67
RMSD 1.95 1.69 1.80