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ICONF 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 N3H5_1 N3H5_2 -1 1 0.90 0.04 0.17 0.05
2 N3H5_1 N3H5_3 -1 1 5.29 -0.28 -0.08 -0.25
3 N4H6_1 N4H6_2 -1 1 0.13 1.15 1.36 1.15
4 N4H6_1 N4H6_3 -1 1 2.33 1.20 1.45 1.22
5 N3P3H12_1 N3P3H12_2 -1 1 12.16 0.40 0.49 0.42
6 SI5H12_1 SI5H12_2 -1 1 0.10 -0.31 -0.06 0.12
7 SI5H12_1 SI5H12_3 -1 1 1.03 -0.09 -0.17 -0.21
8 SI5H12_1 SI5H12_4 -1 1 3.51 0.32 -0.22 -0.06
9 SI6H12_1 SI6H12_2 -1 1 1.69 -0.19 -0.27 -0.56
10 P7H7_1 P7H7_2 -1 1 1.40 0.41 0.75 0.42
11 S4O4_1 S4O4_2 -1 1 4.39 -0.54 -0.82 -0.66
12 S8_1 S8_2 -1 1 9.16 0.34 -0.30 -0.58
13 H2S2O7_1 H2S2O7_2 -1 1 0.55 0.18 0.13 0.16
14 H2S2O7_1 H2S2O7_3 -1 1 3.55 0.24 0.42 0.36
15 H4P2O7_1 H4P2O7_2 -1 1 1.33 -0.07 -0.13 -0.09
16 H4P2O7_1 H4P2O7_3 -1 1 3.66 0.23 0.15 0.26
17 H4P2O7_1 H4P2O7_4 -1 1 4.35 0.03 0.38 0.26
MD 0.18 0.19 0.12
MAD 0.35 0.43 0.40
RMSD 0.48 0.60 0.53