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RC21 results

Density functional: mPWPW91

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 5.82 8.46 8.93
2 1e 1p2 1p3 -1 1 1 26.66 4.33 7.73 8.12
3 2e 2p1 me -1 1 1 24.74 9.47 11.17 11.52
4 2e 2p2 2p3 -1 1 1 59.44 3.22 5.59 5.83
5 3e 3p1 3p2 -1 1 1 57.93 -0.57 -0.14 -0.14
6 3e 3int1 -1 1 36.56 -2.03 -2.57 -2.26
7 3e 3int2 -1 1 17.91 -1.09 -1.58 -1.39
8 3e 3int3 -1 1 16.80 -3.76 -4.13 -3.84
9 3e 3p2 3p3 -1 1 1 49.85 -1.82 -1.57 -1.49
10 4e 4p me -1 1 1 45.16 2.55 4.74 5.24
11 5e 5p me -1 1 1 22.24 2.30 4.83 4.85
12 6e 6int -1 1 -6.72 4.90 4.75 3.99
13 6e 6p1 ethylene -1 1 1 21.21 2.95 6.21 6.32
14 6e 6p3 me -1 1 1 22.03 6.38 8.83 9.22
15 6e 1p2 pr -1 1 1 28.12 5.50 8.93 9.23
16 7e 7p1 7p2 -1 1 1 -0.73 7.31 9.23 9.44
17 7e 7p3 7p4 -1 1 1 50.66 2.85 5.71 6.58
18 7e 7p5 7p6 -1 1 1 30.38 10.89 12.43 12.71
19 8e 8p1 ethylene -1 1 1 49.73 -2.27 1.07 2.78
20 9e 9p1 9p2 -1 1 1 32.81 5.96 7.38 9.39
21 10e 10p1 10p2 -1 1 1 126.56 0.94 1.98 5.23
MD 3.04 4.72 5.25
MAD 4.14 5.67 6.12
RMSD 4.94 6.59 7.01