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RC21 results

Density functional: MPWKCIS1K

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 3.74 6.04 6.30
2 1e 1p2 1p3 -1 1 1 26.66 2.43 5.40 5.60
3 2e 2p1 me -1 1 1 24.74 5.89 7.35 7.51
4 2e 2p2 2p3 -1 1 1 59.44 -4.03 -1.99 -1.85
5 3e 3p1 3p2 -1 1 1 57.93 4.80 5.16 5.06
6 3e 3int1 -1 1 36.56 0.01 -0.48 -0.13
7 3e 3int2 -1 1 17.91 -1.27 -1.70 -1.46
8 3e 3int3 -1 1 16.80 -0.94 -1.28 -0.97
9 3e 3p2 3p3 -1 1 1 49.85 4.28 4.48 4.47
10 4e 4p me -1 1 1 45.16 3.65 5.57 5.85
11 5e 5p me -1 1 1 22.24 -1.16 1.05 0.87
12 6e 6int -1 1 -6.72 -0.98 -1.07 -1.77
13 6e 6p1 ethylene -1 1 1 21.21 0.04 2.89 2.79
14 6e 6p3 me -1 1 1 22.03 3.59 5.75 5.93
15 6e 1p2 pr -1 1 1 28.12 2.39 5.39 5.51
16 7e 7p1 7p2 -1 1 1 -0.73 3.08 4.76 4.76
17 7e 7p3 7p4 -1 1 1 50.66 1.35 3.82 4.54
18 7e 7p5 7p6 -1 1 1 30.38 1.87 3.21 3.35
19 8e 8p1 ethylene -1 1 1 49.73 4.96 7.84 9.23
20 9e 9p1 9p2 -1 1 1 32.81 4.45 5.64 7.59
21 10e 10p1 10p2 -1 1 1 126.56 11.36 12.24 15.14
MD 2.36 3.81 4.21
MAD 3.16 4.43 4.79
RMSD 4.01 5.21 5.85