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ICONF results

Density functional: B1B95

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 0.11 0.34 0.16
2 N3H5_1 N3H5_3 -1 1 5.29 -0.13 0.22 -0.03
3 N4H6_1 N4H6_2 -1 1 0.13 0.73 1.10 0.77
4 N4H6_1 N4H6_3 -1 1 2.33 0.88 1.32 0.96
5 N3P3H12_1 N3P3H12_2 -1 1 12.16 -0.04 0.13 -0.01
6 SI5H12_1 SI5H12_2 -1 1 0.10 -0.48 -0.03 0.19
7 SI5H12_1 SI5H12_3 -1 1 1.03 -0.02 -0.16 -0.23
8 SI5H12_1 SI5H12_4 -1 1 3.51 0.48 -0.47 -0.04
9 SI6H12_1 SI6H12_2 -1 1 1.69 -0.10 -0.24 -0.82
10 P7H7_1 P7H7_2 -1 1 1.40 0.03 0.63 -0.02
11 S4O4_1 S4O4_2 -1 1 4.39 0.03 -0.46 -0.33
12 S8_1 S8_2 -1 1 9.16 0.77 -0.37 -1.19
13 H2S2O7_1 H2S2O7_2 -1 1 0.55 0.08 -0.01 0.04
14 H2S2O7_1 H2S2O7_3 -1 1 3.55 -0.21 0.10 0.13
15 H4P2O7_1 H4P2O7_2 -1 1 1.33 -0.10 -0.21 -0.15
16 H4P2O7_1 H4P2O7_3 -1 1 3.66 0.11 -0.04 0.28
17 H4P2O7_1 H4P2O7_4 -1 1 4.35 -0.26 0.38 0.46
MD 0.11 0.13 0.01
MAD 0.27 0.37 0.34
RMSD 0.39 0.51 0.49