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AL2X6 results

Density functional: BPBE

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 al2h6 alh3 -1 2 38.5 -2.36 -0.63 0.96
2 al2f6 alf3 -1 2 51.6 -10.82 -8.32 -6.88
3 al2cl6 alcl3 -1 2 32.5 -9.22 -3.04 2.01
4 al2me4 alme2 -1 2 38.4 -5.27 -0.56 1.36
5 al2me5 alme2 alme3 -1 1 1 31.2 -7.71 -0.41 1.99
6 al2me6 alme3 -1 2 23.1 -10.23 -0.05 2.96
MD -7.60 -2.17 0.40
MAD 7.60 2.17 2.69
RMSD 8.16 3.63 3.34