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AL2X6 results

Density functional: PW1PW

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)
1 al2h6 alh3 -1 2 38.5 0.60 1.31
2 al2f6 alf3 -1 2 51.6 -3.16 -2.12
3 al2cl6 alcl3 -1 2 32.5 -3.79 -0.91
4 al2me4 alme2 -1 2 38.4 -1.29 0.75
5 al2me5 alme2 alme3 -1 1 1 31.2 -2.56 0.56
6 al2me6 alme3 -1 2 23.1 -3.80 0.57
MD -2.33 0.03
MAD 2.53 1.04
RMSD 2.81 1.17