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AL2X6 results

Density functional: TPSS0

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 0.50 1.38 2.61
2 al2f6 alf3 -1 2 51.6 -3.27 -1.97 -0.80
3 al2cl6 alcl3 -1 2 32.5 -3.62 -0.21 3.03
4 al2me4 alme2 -1 2 38.4 -1.14 1.63 2.89
5 al2me5 alme2 alme3 -1 1 1 31.2 -3.00 1.20 2.90
6 al2me6 alme3 -1 2 23.1 -4.90 0.89 3.13
MD -2.57 0.48 2.29
MAD 2.74 1.21 2.56
RMSD 3.12 1.34 2.68