Time stamp: Sun Jul 12 17:26:41 2020

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   2.042   2.029      18.103      17.351       Ammonium chromium(III) alum ((NH4)Cr(SO4)2 12(H2O))
   1.639   1.914   2.037      16.779      24.283       Ammonium aluminum sulfate ((NH4)Al(SO4)2 (12(H2O))
   1.671   1.839   1.792      10.054       7.241       Sodium alum (NaAl(SO4)2 12(H2O))
   1.821   1.933   1.453       6.150     -20.209       Chromium potassium alum (KCr(SO4)2 12(H2O))
   1.950   2.062   1.761       5.744      -9.692       Rubidium chromium alum (RbCr(III)(SO4)2 12(H2O))
   1.763   1.863   1.569       5.672     -11.004       Potassium alum (KAl(SO4)2 12(H2O))
   2.055   2.121   1.405       3.212     -31.630       Cesium iron(iii) sulfate dodecahydrate (CsFe(SO4)2 (H2O)12) (ICSD 201213)