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RC21 results

Density functional: PBEh1PBE

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 1e 1p1 me -1 1 1 23.43 5.39 6.92 6.87
2 1e 1p2 1p3 -1 1 1 26.66 4.23 6.20 6.09
3 2e 2p1 me -1 1 1 24.74 7.58 8.60 8.53
4 2e 2p2 2p3 -1 1 1 59.44 -0.12 1.34 1.26
5 3e 3p1 3p2 -1 1 1 57.93 1.88 2.14 2.02
6 3e 3int1 -1 1 36.56 -1.06 -1.33 -1.12
7 3e 3int2 -1 1 17.91 -1.76 -2.02 -1.82
8 3e 3int3 -1 1 16.80 -1.87 -2.09 -1.99
9 3e 3p2 3p3 -1 1 1 49.85 1.06 1.21 1.08
10 4e 4p me -1 1 1 45.16 4.19 5.46 5.45
11 5e 5p me -1 1 1 22.24 1.37 2.82 2.53
12 6e 6int -1 1 -6.72 0.19 0.08 -0.26
13 6e 6p1 ethylene -1 1 1 21.21 2.04 3.94 3.69
14 6e 6p3 me -1 1 1 22.03 5.19 6.62 6.54
15 6e 1p2 pr -1 1 1 28.12 4.32 6.33 6.19
16 7e 7p1 7p2 -1 1 1 -0.73 6.62 7.75 7.57
17 7e 7p3 7p4 -1 1 1 50.66 3.77 5.44 5.65
18 7e 7p5 7p6 -1 1 1 30.38 6.51 7.42 7.36
19 8e 8p1 ethylene -1 1 1 49.73 4.28 6.24 6.78
20 9e 9p1 9p2 -1 1 1 32.81 6.35 7.22 8.26
21 10e 10p1 10p2 -1 1 1 126.56 10.41 11.02 12.49
MD 3.36 4.35 4.44
MAD 3.82 4.87 4.93
RMSD 4.65 5.66 5.84