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AL2X6 results

Density functional: mPW1PW91

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 -0.64 0.33 1.84
2 al2f6 alf3 -1 2 51.6 -4.84 -3.41 -1.95
3 al2cl6 alcl3 -1 2 32.5 -5.49 -1.65 2.57
4 al2me4 alme2 -1 2 38.4 -2.70 0.27 1.98
5 al2me5 alme2 alme3 -1 1 1 31.2 -4.36 0.15 2.36
6 al2me6 alme3 -1 2 23.1 -6.06 0.17 2.98
MD -4.02 -0.69 1.63
MAD 4.02 1.00 2.28
RMSD 4.42 1.56 2.32