Time stamp: Sun Jul 12 17:26:46 2020

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   2.832   2.424      19.092       1.934       Brucite (Mg(OH)2)
   2.245   2.391   2.227       6.503      -0.802       Portlandite (Ca(OH)2)
   2.777   2.747   2.432      -1.080     -12.423       Talc (MgO)3(SiO2)4(H2O)
   1.826   1.779   1.643      -2.574     -10.022       Vermiculite (Mg3Si4O10(OH)2)
   2.569   2.491   2.454      -3.036      -4.476       Lizardite (Mg3Si2O5 (OH)4)
   2.455   2.373   2.463      -3.340       0.326       Bayerite (Al(OH)3)
   2.768   2.675   1.776      -3.360     -35.838       Illite ((Al2O3)2 (SiO2)8 (H2O)2)
   2.582   2.469   2.570      -4.376      -0.465       Dickite ((Al2O3)(SiO2)2(H2O)2)
   2.607   2.475   2.619      -5.063       0.460       Nacrite ((Al2O3)(SiO2)2(H2O)2)
   2.599   2.465   2.546      -5.156      -2.039       Kaolinite ((Al2O3)(SiO2)2(H2O)2)
   2.421   2.232   2.400      -7.807      -0.867       Gibbsite (Al(OH)3)