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IL16 results

Density functional: HSE06

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)
1 008 008A 008B 1 -1 -1 -100.41 2.04 0.80 0.13
2 144 144A 144B 1 -1 -1 -120.80 1.26 -0.72 -0.55
3 147 147A 147B 1 -1 -1 -116.91 1.23 -0.72 -0.58
4 148 148A 148B 1 -1 -1 -105.01 0.72 0.13 -0.26
5 150 150A 150B 1 -1 -1 -104.44 1.47 0.28 0.17
6 152 152A 152B 1 -1 -1 -87.42 2.26 0.31 0.15
7 187 187A 187B 1 -1 -1 -114.00 1.70 0.40 -0.00
8 202 202A 202B 1 -1 -1 -113.51 1.35 0.18 -0.13
9 212 212A 212B 1 -1 -1 -114.91 0.82 -0.14 -0.40
10 213 213A 213B 1 -1 -1 -112.75 1.67 0.04 0.16
11 214 214A 214B 1 -1 -1 -104.47 3.17 0.29 0.47
12 227 227A 227B 1 -1 -1 -118.19 0.46 -0.40 -0.69
13 228 228A 228B 1 -1 -1 -112.02 1.10 -0.05 0.01
14 229 229A 229B 1 -1 -1 -106.53 2.02 -0.25 -0.10
15 230 230A 230B 1 -1 -1 -110.98 1.22 -0.54 -0.65
16 231 231A 231B 1 -1 -1 -102.37 1.56 -0.31 -0.47
MD 1.50 -0.04 -0.17
MAD 1.50 0.35 0.31
RMSD 1.63 0.42 0.38