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RC21 results

Density functional: MPWB1K

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 5.25 6.61 6.29
2 1e 1p2 1p3 -1 1 1 26.66 4.15 5.91 5.45
3 2e 2p1 me -1 1 1 24.74 6.59 7.47 7.29
4 2e 2p2 2p3 -1 1 1 59.44 -2.67 -1.46 -1.66
5 3e 3p1 3p2 -1 1 1 57.93 2.30 2.51 2.44
6 3e 3int1 -1 1 36.56 0.90 0.60 0.84
7 3e 3int2 -1 1 17.91 -3.08 -3.32 -3.12
8 3e 3int3 -1 1 16.80 -0.36 -0.55 -0.45
9 3e 3p2 3p3 -1 1 1 49.85 2.59 2.72 2.65
10 4e 4p me -1 1 1 45.16 4.06 5.19 4.95
11 5e 5p me -1 1 1 22.24 1.26 2.58 2.11
12 6e 6int -1 1 -6.72 0.43 0.39 0.14
13 6e 6p1 ethylene -1 1 1 21.21 1.18 2.88 2.37
14 6e 6p3 me -1 1 1 22.03 4.96 6.26 5.92
15 6e 1p2 pr -1 1 1 28.12 3.96 5.75 5.30
16 7e 7p1 7p2 -1 1 1 -0.73 4.27 5.26 4.98
17 7e 7p3 7p4 -1 1 1 50.66 1.71 3.17 2.99
18 7e 7p5 7p6 -1 1 1 30.38 2.92 3.71 3.52
19 8e 8p1 ethylene -1 1 1 49.73 4.06 5.77 5.79
20 9e 9p1 9p2 -1 1 1 32.81 2.89 3.58 4.12
21 10e 10p1 10p2 -1 1 1 126.56 12.45 12.96 13.80
MD 2.85 3.71 3.61
MAD 3.43 4.22 4.10
RMSD 4.29 5.08 5.04