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DARC 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 ethene butadiene P1/$A -1 -1 1 -45.4 -2.21 -3.86 -4.44
2 ethine butadiene P2/$A -1 -1 1 -60.8 -5.83 -6.92 -7.78
3 ethene cpdiene P3/$A -1 -1 1 -29.9 0.81 -1.03 -1.70
4 ethine cpdiene P4/$A -1 -1 1 -33.6 -1.59 -2.84 -3.79
5 ethene chdiene P5/$A -1 -1 1 -37.6 0.78 -1.47 -2.17
6 ethine chdiene P6/$A -1 -1 1 -49.0 -2.13 -3.75 -4.77
7 furane malein P7/$A -1 -1 1 -14.0 5.06 2.06 1.04
8 furane malein P7X/$A -1 -1 1 -15.9 4.78 2.08 1.15
9 furane maleinNH P8/$A -1 -1 1 -16.8 5.07 2.03 0.88
10 furane maleinNH P8X/$A -1 -1 1 -18.9 4.75 1.98 0.98
11 cpdiene malein P9/$A -1 -1 1 -31.7 4.27 1.05 -0.14
12 cpdiene malein P9X/$A -1 -1 1 -32.2 4.05 0.92 -0.13
13 cpdiene maleinNH P10/$A -1 -1 1 -34.2 4.30 1.03 -0.29
14 cpdiene maleinNH P10X/$A -1 -1 1 -34.6 4.02 0.87 -0.31
MD 1.87 -0.56 -1.53
MAD 3.55 2.28 2.11
RMSD 3.90 2.78 3.04