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ICONF results

Density functional: B97-D3

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. D3(0) D3(BJ)
1 N3H5_1 N3H5_2 -1 1 0.90 0.61 0.44
2 N3H5_1 N3H5_3 -1 1 5.29 0.71 0.48
3 N4H6_1 N4H6_2 -1 1 0.13 0.83 0.41
4 N4H6_1 N4H6_3 -1 1 2.33 1.34 0.93
5 N3P3H12_1 N3P3H12_2 -1 1 12.16 -0.19 -0.28
6 SI5H12_1 SI5H12_2 -1 1 0.10 -0.11 0.09
7 SI5H12_1 SI5H12_3 -1 1 1.03 -0.05 -0.09
8 SI5H12_1 SI5H12_4 -1 1 3.51 -0.67 -0.48
9 SI6H12_1 SI6H12_2 -1 1 1.69 0.30 -0.06
10 P7H7_1 P7H7_2 -1 1 1.40 0.87 0.24
11 S4O4_1 S4O4_2 -1 1 4.39 0.41 0.46
12 S8_1 S8_2 -1 1 9.16 1.35 0.56
13 H2S2O7_1 H2S2O7_2 -1 1 0.55 -0.16 -0.12
14 H2S2O7_1 H2S2O7_3 -1 1 3.55 -0.82 -0.70
15 H4P2O7_1 H4P2O7_2 -1 1 1.33 -0.22 -0.13
16 H4P2O7_1 H4P2O7_3 -1 1 3.66 -0.85 -0.40
17 H4P2O7_1 H4P2O7_4 -1 1 4.35 -1.10 -0.86
MD 0.13 0.03
MAD 0.62 0.40
RMSD 0.74 0.47