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ICONF results

Density functional: PBE

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 0.31 0.38 0.37
2 N3H5_1 N3H5_3 -1 1 5.29 0.24 0.37 0.36
3 N4H6_1 N4H6_2 -1 1 0.13 0.27 0.34 0.32
4 N4H6_1 N4H6_3 -1 1 2.33 0.63 0.79 0.74
5 N3P3H12_1 N3P3H12_2 -1 1 12.16 -0.27 -0.16 -0.22
6 SI5H12_1 SI5H12_2 -1 1 0.10 -0.43 -0.16 -0.02
7 SI5H12_1 SI5H12_3 -1 1 1.03 0.05 -0.03 -0.08
8 SI5H12_1 SI5H12_4 -1 1 3.51 0.03 -0.37 -0.43
9 SI6H12_1 SI6H12_2 -1 1 1.69 0.24 0.15 -0.09
10 P7H7_1 P7H7_2 -1 1 1.40 -0.20 0.04 -0.08
11 S4O4_1 S4O4_2 -1 1 4.39 0.92 0.82 0.67
12 S8_1 S8_2 -1 1 9.16 2.29 2.05 1.28
13 H2S2O7_1 H2S2O7_2 -1 1 0.55 -0.07 -0.14 -0.11
14 H2S2O7_1 H2S2O7_3 -1 1 3.55 -0.61 -0.55 -0.33
15 H4P2O7_1 H4P2O7_2 -1 1 1.33 -0.09 -0.13 -0.14
16 H4P2O7_1 H4P2O7_3 -1 1 3.66 0.07 -0.07 0.15
17 H4P2O7_1 H4P2O7_4 -1 1 4.35 -0.63 -0.48 -0.14
MD 0.16 0.17 0.13
MAD 0.43 0.41 0.32
RMSD 0.68 0.63 0.45