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AL2X6 results

Density functional: MPW2PLYP

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 -2.63 -2.18 -1.90
2 al2f6 alf3 -1 2 51.6 -2.79 -2.14 -1.93
3 al2cl6 alcl3 -1 2 32.5 -5.55 -3.73 -3.06
4 al2me4 alme2 -1 2 38.4 -3.73 -2.47 -2.10
5 al2me5 alme2 alme3 -1 1 1 31.2 -5.40 -3.46 -3.04
6 al2me6 alme3 -1 2 23.1 -7.16 -4.44 -3.95
MD -4.54 -3.07 -2.66
MAD 4.54 3.07 2.66
RMSD 4.83 3.19 2.77