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ICONF results

Density functional: mPW1LYP

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)
1 N3H5_1 N3H5_2 -1 1 0.90 0.03 0.28
2 N3H5_1 N3H5_3 -1 1 5.29 -0.16 0.22
3 N4H6_1 N4H6_2 -1 1 0.13 0.48 0.87
4 N4H6_1 N4H6_3 -1 1 2.33 0.69 1.17
5 N3P3H12_1 N3P3H12_2 -1 1 12.16 0.22 0.39
6 SI5H12_1 SI5H12_2 -1 1 0.10 -0.56 -0.11
7 SI5H12_1 SI5H12_3 -1 1 1.03 0.10 -0.05
8 SI5H12_1 SI5H12_4 -1 1 3.51 0.28 -0.71
9 SI6H12_1 SI6H12_2 -1 1 1.69 0.54 0.40
10 P7H7_1 P7H7_2 -1 1 1.40 0.26 0.89
11 S4O4_1 S4O4_2 -1 1 4.39 0.14 -0.38
12 S8_1 S8_2 -1 1 9.16 2.07 0.87
13 H2S2O7_1 H2S2O7_2 -1 1 0.55 0.10 0.01
14 H2S2O7_1 H2S2O7_3 -1 1 3.55 -0.68 -0.35
15 H4P2O7_1 H4P2O7_2 -1 1 1.33 -0.05 -0.18
16 H4P2O7_1 H4P2O7_3 -1 1 3.66 -0.87 -1.02
17 H4P2O7_1 H4P2O7_4 -1 1 4.35 -1.87 -1.19
MD 0.04 0.07
MAD 0.54 0.53
RMSD 0.79 0.66