back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to ALKBDE10 main page   back to HSE06 main page

ALKBDE10 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 bef be f -1 1 1 138.7 1.96 1.97 2.11
2 beo be o -1 1 1 106.6 -1.00 -1.00 -0.79
3 cao ca o -1 1 1 96.2 5.62 5.62 6.05
4 hf h f -1 1 1 142.1 -5.85 -5.85 -5.81
5 kf k f -1 1 1 117.5 -4.99 -4.97 -4.82
6 lif li f -1 1 1 139.2 -7.86 -7.86 -7.76
7 lio li o -1 1 1 82.5 -3.00 -3.00 -2.85
8 mgo mg o -1 1 1 62.2 -12.94 -12.94 -12.64
9 mgs mg s -1 1 1 56.7 -7.21 -7.21 -6.34
10 nao na o -1 1 1 65.2 -6.73 -6.72 -6.55
MD -4.20 -4.20 -3.94
MAD 5.72 5.71 5.57
RMSD 6.56 6.56 6.40