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ICONF results

Density functional: BP86

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 0.25 0.49 0.33
2 N3H5_1 N3H5_3 -1 1 5.29 0.17 0.54 0.33
3 N4H6_1 N4H6_2 -1 1 0.13 0.17 0.43 0.23
4 N4H6_1 N4H6_3 -1 1 2.33 0.53 0.99 0.66
5 N3P3H12_1 N3P3H12_2 -1 1 12.16 -0.29 -0.12 -0.19
6 SI5H12_1 SI5H12_2 -1 1 0.10 -0.63 -0.07 0.23
7 SI5H12_1 SI5H12_3 -1 1 1.03 0.13 -0.04 -0.13
8 SI5H12_1 SI5H12_4 -1 1 3.51 0.32 -0.65 -0.59
9 SI6H12_1 SI6H12_2 -1 1 1.69 0.38 0.20 -0.33
10 P7H7_1 P7H7_2 -1 1 1.40 -0.26 0.34 -0.10
11 S4O4_1 S4O4_2 -1 1 4.39 1.00 0.64 0.56
12 S8_1 S8_2 -1 1 9.16 2.26 1.38 0.12
13 H2S2O7_1 H2S2O7_2 -1 1 0.55 -0.06 -0.18 -0.12
14 H2S2O7_1 H2S2O7_3 -1 1 3.55 -0.61 -0.39 -0.20
15 H4P2O7_1 H4P2O7_2 -1 1 1.33 -0.09 -0.20 -0.16
16 H4P2O7_1 H4P2O7_3 -1 1 3.66 -0.02 -0.32 0.10
17 H4P2O7_1 H4P2O7_4 -1 1 4.35 -0.97 -0.49 -0.19
MD 0.13 0.15 0.03
MAD 0.48 0.44 0.27
RMSD 0.71 0.55 0.32