Time stamp: Thu Mar 11 08:55:11 2021

Comparison of Layer Minerals 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
   2.378   2.835   2.428      19.218       2.103       Brucite (Mg(OH)2)
   2.245   2.402   2.216       6.993      -1.292       Portlandite (Ca(OH)2)
   2.777   2.743   2.432      -1.224     -12.423       Talc (MgO)3(SiO2)4(H2O)
   1.826   1.779   1.642      -2.574     -10.077       Vermiculite (Mg3Si4O10(OH)2)
   2.569   2.491   2.454      -3.036      -4.476       Lizardite (Mg3Si2O5 (OH)4)
   2.455   2.367   2.473      -3.585       0.733       Bayerite (Al(OH)3)
   2.768   2.658   1.776      -3.974     -35.838       Illite ((Al2O3)2 (SiO2)8 (H2O)2)
   2.582   2.458   2.582      -4.802       0.000       Dickite ((Al2O3)(SiO2)2(H2O)2)
   2.607   2.468   2.622      -5.332       0.575       Nacrite ((Al2O3)(SiO2)2(H2O)2)
   2.599   2.455   2.691      -5.541       3.540       Kaolinite ((Al2O3)(SiO2)2(H2O)2)
   2.421   2.227   2.438      -8.013       0.702       Gibbsite (Al(OH)3)