back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to AL2X6 main page   back to DSD-PBEB95 main page

AL2X6 results

Density functional: DSD-PBEB95

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(BJ)
1 al2h6 alh3 -1 2 38.5 -0.84 0.56
2 al2f6 alf3 -1 2 51.6 -1.90 -0.37
3 al2cl6 alcl3 -1 2 32.5 -2.36 1.21
4 al2me4 alme2 -1 2 38.4 -1.46 0.71
5 al2me5 alme2 alme3 -1 1 1 31.2 -1.91 1.13
6 al2me6 alme3 -1 2 23.1 -2.19 1.84
MD -1.78 0.85
MAD 1.78 0.97
RMSD 1.85 1.09