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ICONF results

Density functional: B97-2

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 0.08 0.40 0.20
2 N3H5_1 N3H5_3 -1 1 5.29 -0.18 0.30 0.07
3 N4H6_1 N4H6_2 -1 1 0.13 0.66 1.15 0.78
4 N4H6_1 N4H6_3 -1 1 2.33 0.94 1.54 1.10
5 N3P3H12_1 N3P3H12_2 -1 1 12.16 -0.01 0.21 -0.64
6 SI5H12_1 SI5H12_2 -1 1 0.10 -0.54 0.04 0.26
7 SI5H12_1 SI5H12_3 -1 1 1.03 0.18 -0.01 0.02
8 SI5H12_1 SI5H12_4 -1 1 3.51 0.61 -0.64 0.44
9 SI6H12_1 SI6H12_2 -1 1 1.69 0.48 0.30 -0.54
10 P7H7_1 P7H7_2 -1 1 1.40 0.29 1.09 -0.34
11 S4O4_1 S4O4_2 -1 1 4.39 0.66 -0.00 -0.05
12 S8_1 S8_2 -1 1 9.16 2.57 1.06 -0.85
13 H2S2O7_1 H2S2O7_2 -1 1 0.55 0.05 -0.07 0.02
14 H2S2O7_1 H2S2O7_3 -1 1 3.55 -0.94 -0.53 0.17
15 H4P2O7_1 H4P2O7_2 -1 1 1.33 0.01 -0.14 -0.12
16 H4P2O7_1 H4P2O7_3 -1 1 3.66 -0.35 -0.54 0.91
17 H4P2O7_1 H4P2O7_4 -1 1 4.35 -1.60 -0.75 1.31
MD 0.17 0.20 0.16
MAD 0.60 0.51 0.46
RMSD 0.87 0.68 0.61