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RC21 results

Density functional: B1B95

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 3.97 6.35 6.19
2 1e 1p2 1p3 -1 1 1 26.66 2.55 5.61 5.30
3 2e 2p1 me -1 1 1 24.74 6.71 8.21 8.15
4 2e 2p2 2p3 -1 1 1 59.44 -1.58 0.47 0.36
5 3e 3p1 3p2 -1 1 1 57.93 0.05 0.41 0.33
6 3e 3int1 -1 1 36.56 0.20 -0.33 0.05
7 3e 3int2 -1 1 17.91 -2.91 -3.36 -3.08
8 3e 3int3 -1 1 16.80 -1.75 -2.08 -1.85
9 3e 3p2 3p3 -1 1 1 49.85 -0.21 0.00 -0.04
10 4e 4p me -1 1 1 45.16 2.24 4.21 4.15
11 5e 5p me -1 1 1 22.24 1.17 3.47 2.97
12 6e 6int -1 1 -6.72 2.92 2.84 2.26
13 6e 6p1 ethylene -1 1 1 21.21 0.15 3.10 2.58
14 6e 6p3 me -1 1 1 22.03 3.83 6.06 5.85
15 6e 1p2 pr -1 1 1 28.12 2.70 5.79 5.42
16 7e 7p1 7p2 -1 1 1 -0.73 3.76 5.47 5.26
17 7e 7p3 7p4 -1 1 1 50.66 0.38 2.92 3.09
18 7e 7p5 7p6 -1 1 1 30.38 5.07 6.43 6.36
19 8e 8p1 ethylene -1 1 1 49.73 -1.61 1.36 2.05
20 9e 9p1 9p2 -1 1 1 32.81 1.81 3.00 4.38
21 10e 10p1 10p2 -1 1 1 126.56 4.28 5.17 7.34
MD 1.61 3.10 3.20
MAD 2.37 3.65 3.67
RMSD 2.95 4.31 4.38