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ICONF results

Density functional: PW6B95

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 0.10 0.20 0.11
2 N3H5_1 N3H5_3 -1 1 5.29 -0.15 -0.00 -0.12
3 N4H6_1 N4H6_2 -1 1 0.13 0.69 0.86 0.70
4 N4H6_1 N4H6_3 -1 1 2.33 0.83 1.02 0.85
5 N3P3H12_1 N3P3H12_2 -1 1 12.16 0.06 0.14 0.08
6 SI5H12_1 SI5H12_2 -1 1 0.10 -0.31 -0.08 0.04
7 SI5H12_1 SI5H12_3 -1 1 1.03 -0.08 -0.14 -0.17
8 SI5H12_1 SI5H12_4 -1 1 3.51 0.07 -0.39 -0.28
9 SI6H12_1 SI6H12_2 -1 1 1.69 -0.12 -0.17 -0.39
10 P7H7_1 P7H7_2 -1 1 1.40 0.15 0.42 0.18
11 S4O4_1 S4O4_2 -1 1 4.39 -0.34 -0.56 -0.44
12 S8_1 S8_2 -1 1 9.16 0.68 0.18 -0.02
13 H2S2O7_1 H2S2O7_2 -1 1 0.55 0.08 0.03 0.06
14 H2S2O7_1 H2S2O7_3 -1 1 3.55 -0.15 -0.01 -0.05
15 H4P2O7_1 H4P2O7_2 -1 1 1.33 -0.13 -0.18 -0.16
16 H4P2O7_1 H4P2O7_3 -1 1 3.66 -0.17 -0.24 -0.14
17 H4P2O7_1 H4P2O7_4 -1 1 4.35 -0.35 -0.07 -0.15
MD 0.05 0.06 0.01
MAD 0.26 0.28 0.23
RMSD 0.35 0.40 0.33