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RC21 results

Density functional: B97-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) D3(BJ)
1 1e 1p1 me -1 1 1 23.43 4.46 5.38
2 1e 1p2 1p3 -1 1 1 26.66 3.70 4.47
3 2e 2p1 me -1 1 1 24.74 5.57 6.34
4 2e 2p2 2p3 -1 1 1 59.44 0.98 1.43
5 3e 3p1 3p2 -1 1 1 57.93 0.96 1.25
6 3e 3int1 -1 1 36.56 -1.67 -1.32
7 3e 3int2 -1 1 17.91 0.63 1.26
8 3e 3int3 -1 1 16.80 -4.31 -3.78
9 3e 3p2 3p3 -1 1 1 49.85 -0.90 -0.38
10 4e 4p me -1 1 1 45.16 0.34 1.14
11 5e 5p me -1 1 1 22.24 2.87 2.80
12 6e 6int -1 1 -6.72 5.33 4.37
13 6e 6p1 ethylene -1 1 1 21.21 1.18 1.61
14 6e 6p3 me -1 1 1 22.03 4.73 5.61
15 6e 1p2 pr -1 1 1 28.12 4.87 5.59
16 7e 7p1 7p2 -1 1 1 -0.73 4.20 4.95
17 7e 7p3 7p4 -1 1 1 50.66 2.31 3.62
18 7e 7p5 7p6 -1 1 1 30.38 7.96 8.75
19 8e 8p1 ethylene -1 1 1 49.73 -9.67 -7.22
20 9e 9p1 9p2 -1 1 1 32.81 1.06 3.62
21 10e 10p1 10p2 -1 1 1 126.56 -8.73 -3.96
MD 1.23 2.17
MAD 3.64 3.75
RMSD 4.53 4.36