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RC21 results

Density functional: B3P86

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 4.17 6.29 6.35
2 1e 1p2 1p3 -1 1 1 26.66 2.88 5.58 5.57
3 2e 2p1 me -1 1 1 24.74 6.39 7.78 7.86
4 2e 2p2 2p3 -1 1 1 59.44 -0.14 1.86 1.87
5 3e 3p1 3p2 -1 1 1 57.93 4.27 4.66 4.62
6 3e 3int1 -1 1 36.56 -0.84 -1.21 -1.01
7 3e 3int2 -1 1 17.91 -0.35 -0.72 -0.52
8 3e 3int3 -1 1 16.80 -2.31 -2.51 -2.49
9 3e 3p2 3p3 -1 1 1 49.85 3.21 3.53 3.42
10 4e 4p me -1 1 1 45.16 2.25 4.02 4.14
11 5e 5p me -1 1 1 22.24 0.49 2.50 2.31
12 6e 6int -1 1 -6.72 0.81 0.60 0.20
13 6e 6p1 ethylene -1 1 1 21.21 0.08 2.72 2.55
14 6e 6p3 me -1 1 1 22.03 4.09 6.05 6.07
15 6e 1p2 pr -1 1 1 28.12 3.09 5.82 5.78
16 7e 7p1 7p2 -1 1 1 -0.73 5.57 7.13 7.09
17 7e 7p3 7p4 -1 1 1 50.66 2.29 4.65 4.88
18 7e 7p5 7p6 -1 1 1 30.38 6.78 8.01 8.06
19 8e 8p1 ethylene -1 1 1 49.73 -0.03 2.84 3.51
20 9e 9p1 9p2 -1 1 1 32.81 5.01 6.15 7.32
21 10e 10p1 10p2 -1 1 1 126.56 6.06 7.01 8.77
MD 2.56 3.94 4.11
MAD 2.91 4.36 4.49
RMSD 3.64 4.93 5.16