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ICONF results

Density functional: PBE0

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 0.12 0.22 0.17
2 N3H5_1 N3H5_3 -1 1 5.29 -0.13 0.02 -0.05
3 N4H6_1 N4H6_2 -1 1 0.13 0.79 0.93 0.82
4 N4H6_1 N4H6_3 -1 1 2.33 1.04 1.22 1.11
5 N3P3H12_1 N3P3H12_2 -1 1 12.16 0.19 0.33 0.25
6 SI5H12_1 SI5H12_2 -1 1 0.10 -0.38 -0.10 0.05
7 SI5H12_1 SI5H12_3 -1 1 1.03 0.07 -0.01 -0.05
8 SI5H12_1 SI5H12_4 -1 1 3.51 0.23 -0.27 -0.25
9 SI6H12_1 SI6H12_2 -1 1 1.69 0.22 0.14 -0.10
10 P7H7_1 P7H7_2 -1 1 1.40 0.25 0.55 0.37
11 S4O4_1 S4O4_2 -1 1 4.39 0.33 0.15 0.13
12 S8_1 S8_2 -1 1 9.16 1.91 1.50 0.95
13 H2S2O7_1 H2S2O7_2 -1 1 0.55 0.09 0.02 0.05
14 H2S2O7_1 H2S2O7_3 -1 1 3.55 -0.22 -0.11 -0.00
15 H4P2O7_1 H4P2O7_2 -1 1 1.33 -0.04 -0.10 -0.08
16 H4P2O7_1 H4P2O7_3 -1 1 3.66 0.12 0.01 0.17
17 H4P2O7_1 H4P2O7_4 -1 1 4.35 -0.62 -0.37 -0.23
MD 0.23 0.24 0.19
MAD 0.40 0.35 0.28
RMSD 0.61 0.56 0.44