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ALKBDE10 results

Density functional: HSE03

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 bef be f -1 1 1 138.7 3.51 3.51 3.73
2 beo be o -1 1 1 106.6 0.67 0.67 1.01
3 cao ca o -1 1 1 96.2 8.95 8.95 10.23
4 hf h f -1 1 1 142.1 -5.52 -5.52 -5.48
5 kf k f -1 1 1 117.5 -2.29 -2.23 -1.78
6 lif li f -1 1 1 139.2 -5.65 -5.64 -5.46
7 lio li o -1 1 1 82.5 -0.92 -0.91 -0.62
8 mgo mg o -1 1 1 62.2 -11.47 -11.46 -10.78
9 mgs mg s -1 1 1 56.7 -6.37 -6.36 -3.18
10 nao na o -1 1 1 65.2 -4.81 -4.78 -4.31
MD -2.39 -2.38 -1.66
MAD 5.01 5.00 4.66
RMSD 5.97 5.96 5.73