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RC21 results

Density functional: revPBE

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 2.61 6.59 7.34
2 1e 1p2 1p3 -1 1 1 26.66 1.31 6.36 6.95
3 2e 2p1 me -1 1 1 24.74 6.28 8.88 9.53
4 2e 2p2 2p3 -1 1 1 59.44 -0.57 2.87 3.26
5 3e 3p1 3p2 -1 1 1 57.93 -1.45 -0.81 -0.60
6 3e 3int1 -1 1 36.56 -2.18 -3.03 -2.63
7 3e 3int2 -1 1 17.91 -0.90 -1.90 -1.43
8 3e 3int3 -1 1 16.80 -3.74 -4.30 -3.84
9 3e 3p2 3p3 -1 1 1 49.85 -2.65 -2.28 -1.91
10 4e 4p me -1 1 1 45.16 -0.39 3.08 3.76
11 5e 5p me -1 1 1 22.24 -0.33 3.79 3.68
12 6e 6int -1 1 -6.72 6.62 6.30 5.32
13 6e 6p1 ethylene -1 1 1 21.21 1.04 5.93 6.16
14 6e 6p3 me -1 1 1 22.03 3.21 6.87 7.58
15 6e 1p2 pr -1 1 1 28.12 2.51 7.53 8.06
16 7e 7p1 7p2 -1 1 1 -0.73 4.27 7.07 7.67
17 7e 7p3 7p4 -1 1 1 50.66 -0.04 4.21 5.40
18 7e 7p5 7p6 -1 1 1 30.38 6.61 8.79 9.44
19 8e 8p1 ethylene -1 1 1 49.73 -7.12 -1.86 0.36
20 9e 9p1 9p2 -1 1 1 32.81 0.90 3.04 5.63
21 10e 10p1 10p2 -1 1 1 126.56 -4.97 -3.12 1.40
MD 0.52 3.05 3.86
MAD 2.84 4.70 4.85
RMSD 3.63 5.25 5.60