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RC21 results

Density functional: DSD-PBEP86

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(BJ)
1 1e 1p1 me -1 1 1 23.43 -3.65 -2.65
2 1e 1p2 1p3 -1 1 1 26.66 -3.73 -2.54
3 2e 2p1 me -1 1 1 24.74 -1.52 -0.85
4 2e 2p2 2p3 -1 1 1 59.44 -4.16 -3.35
5 3e 3p1 3p2 -1 1 1 57.93 -1.80 -1.68
6 3e 3int1 -1 1 36.56 -1.50 -1.55
7 3e 3int2 -1 1 17.91 -0.18 -0.25
8 3e 3int3 -1 1 16.80 1.49 1.55
9 3e 3p2 3p3 -1 1 1 49.85 -2.61 -2.45
10 4e 4p me -1 1 1 45.16 -0.29 0.57
11 5e 5p me -1 1 1 22.24 -0.65 0.15
12 6e 6int -1 1 -6.72 -2.75 -3.05
13 6e 6p1 ethylene -1 1 1 21.21 -2.64 -1.60
14 6e 6p3 me -1 1 1 22.03 -3.95 -3.03
15 6e 1p2 pr -1 1 1 28.12 -4.00 -2.82
16 7e 7p1 7p2 -1 1 1 -0.73 0.20 0.88
17 7e 7p3 7p4 -1 1 1 50.66 -0.19 1.01
18 7e 7p5 7p6 -1 1 1 30.38 -0.97 -0.39
19 8e 8p1 ethylene -1 1 1 49.73 1.34 2.96
20 9e 9p1 9p2 -1 1 1 32.81 -0.10 1.04
21 10e 10p1 10p2 -1 1 1 126.56 1.35 2.86
MD -1.44 -0.72
MAD 1.86 1.77
RMSD 2.32 2.05