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ICONF results

Density functional: BMK

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 -0.01 0.27 0.03
2 N3H5_1 N3H5_3 -1 1 5.29 -0.00 0.42 0.08
3 N4H6_1 N4H6_2 -1 1 0.13 0.40 0.83 0.42
4 N4H6_1 N4H6_3 -1 1 2.33 0.55 1.08 0.62
5 N3P3H12_1 N3P3H12_2 -1 1 12.16 0.65 0.84 0.69
6 SI5H12_1 SI5H12_2 -1 1 0.10 -0.34 0.17 0.43
7 SI5H12_1 SI5H12_3 -1 1 1.03 0.12 -0.05 -0.11
8 SI5H12_1 SI5H12_4 -1 1 3.51 0.10 -1.00 -0.51
9 SI6H12_1 SI6H12_2 -1 1 1.69 0.48 0.31 -0.31
10 P7H7_1 P7H7_2 -1 1 1.40 -0.51 0.19 -0.54
11 S4O4_1 S4O4_2 -1 1 4.39 -0.48 -1.06 -0.80
12 S8_1 S8_2 -1 1 9.16 0.99 -0.34 -1.06
13 H2S2O7_1 H2S2O7_2 -1 1 0.55 0.14 0.04 0.10
14 H2S2O7_1 H2S2O7_3 -1 1 3.55 -0.23 0.13 0.05
15 H4P2O7_1 H4P2O7_2 -1 1 1.33 -0.05 -0.18 -0.09
16 H4P2O7_1 H4P2O7_3 -1 1 3.66 -0.41 -0.57 -0.28
17 H4P2O7_1 H4P2O7_4 -1 1 4.35 -0.68 0.07 -0.07
MD 0.04 0.07 -0.08
MAD 0.36 0.45 0.36
RMSD 0.45 0.57 0.47