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RC21 results

Density functional: ωB97X-D3

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. D3(0)
1 1e 1p1 me -1 1 1 23.43 4.59
2 1e 1p2 1p3 -1 1 1 26.66 3.50
3 2e 2p1 me -1 1 1 24.74 5.18
4 2e 2p2 2p3 -1 1 1 59.44 -1.68
5 3e 3p1 3p2 -1 1 1 57.93 3.97
6 3e 3int1 -1 1 36.56 1.14
7 3e 3int2 -1 1 17.91 -1.02
8 3e 3int3 -1 1 16.80 -0.97
9 3e 3p2 3p3 -1 1 1 49.85 3.32
10 4e 4p me -1 1 1 45.16 4.34
11 5e 5p me -1 1 1 22.24 1.47
12 6e 6int -1 1 -6.72 0.45
13 6e 6p1 ethylene -1 1 1 21.21 1.54
14 6e 6p3 me -1 1 1 22.03 4.54
15 6e 1p2 pr -1 1 1 28.12 3.56
16 7e 7p1 7p2 -1 1 1 -0.73 4.65
17 7e 7p3 7p4 -1 1 1 50.66 1.88
18 7e 7p5 7p6 -1 1 1 30.38 4.81
19 8e 8p1 ethylene -1 1 1 49.73 3.17
20 9e 9p1 9p2 -1 1 1 32.81 0.78
21 10e 10p1 10p2 -1 1 1 126.56 6.10
MD 2.63
MAD 2.98
RMSD 3.42