Time stamp: Thu Mar 11 08:54:51 2021

Comparison of Structures of Solid Alums Predicted using PM7 with X-Ray

(All solids - Periodic Table - Home - PM7 and PM6-D3H4 Accuracy - Manual)

      Comparison of Densities in order of error in PM7

    Ref     PM7   PM6-D3H4   PM7%err   PM6-D3H4%err      Data-set name
   1.729   2.040   2.084      17.987      20.532       Ammonium chromium(III) alum ((NH4)Cr(SO4)2 12(H2O))
   1.639   1.899   2.067      15.863      26.113       Ammonium aluminum sulfate ((NH4)Al(SO4)2 (12(H2O))
   1.671   1.819   1.793       8.857       7.301       Sodium alum (NaAl(SO4)2 12(H2O))
   1.821   1.932   1.495       6.096     -17.902       Chromium potassium alum (KCr(SO4)2 12(H2O))
   1.763   1.858   1.572       5.389     -10.834       Potassium alum (KAl(SO4)2 12(H2O))
   1.950   2.028   1.946       4.000      -0.205       Rubidium chromium alum (RbCr(III)(SO4)2 12(H2O))
   2.055   2.117   1.448       3.017     -29.538       Cesium iron(iii) sulfate dodecahydrate (CsFe(SO4)2 (H2O)12) (ICSD 201213)