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ICONF results

Density functional: revTPSS

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 0.23 0.38 0.30
2 N3H5_1 N3H5_3 -1 1 5.29 0.46 0.70 0.59
3 N4H6_1 N4H6_2 -1 1 0.13 -0.15 0.10 -0.09
4 N4H6_1 N4H6_3 -1 1 2.33 -0.07 0.22 0.04
5 N3P3H12_1 N3P3H12_2 -1 1 12.16 -0.68 -0.52 -0.61
6 SI5H12_1 SI5H12_2 -1 1 0.10 -0.49 -0.12 0.01
7 SI5H12_1 SI5H12_3 -1 1 1.03 0.10 -0.00 -0.05
8 SI5H12_1 SI5H12_4 -1 1 3.51 0.35 -0.37 -0.22
9 SI6H12_1 SI6H12_2 -1 1 1.69 0.14 0.04 -0.26
10 P7H7_1 P7H7_2 -1 1 1.40 -0.28 0.15 -0.14
11 S4O4_1 S4O4_2 -1 1 4.39 0.41 0.09 0.12
12 S8_1 S8_2 -1 1 9.16 1.22 0.49 -0.02
13 H2S2O7_1 H2S2O7_2 -1 1 0.55 -0.12 -0.21 -0.16
14 H2S2O7_1 H2S2O7_3 -1 1 3.55 -0.33 -0.13 -0.02
15 H4P2O7_1 H4P2O7_2 -1 1 1.33 -0.16 -0.25 -0.22
16 H4P2O7_1 H4P2O7_3 -1 1 3.66 0.32 0.19 0.41
17 H4P2O7_1 H4P2O7_4 -1 1 4.35 0.07 0.49 0.62
MD 0.06 0.07 0.02
MAD 0.33 0.26 0.23
RMSD 0.43 0.32 0.31