Comparison of Layer Minerals Predicted using PM7 with X-Ray

(All solids - Periodic Table - Home - PM7 Accuracy - Manual)

HoF Errors: < 2 kcal/mol   < 5 kcal/mol   < 10 kcal/mol   < 20 kcal/mol   < 50 kcal/mol.   Geometries: 0: good, 100: bad 

 Average unsigned error in PM7 HoF: 18.27 kcal/mol, for   2 solids; geometries: 16.05 for 11 solids 
                           PM6 HoF: 34.51 kcal/mol;                 geometries: 20.88 

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7        PM6        PM7    PM6
     1   (JSmol)             -1340.0    -1219.1        8.4   16.9  Talc (MgO)3(SiO2)4(H2O)
     2   (JSmol)              -950.3     -903.1       11.1   29.8  Kaolinite ((Al2O3)(SiO2)2(H2O)2)
     3   (JSmol)              -310.1     -257.8       19.6   12.8  Bayerite (Al(OH)3)
     4   (JSmol)              -950.6     -905.7       12.7   28.5  Dickite ((Al2O3)(SiO2)2(H2O)2)
     5   (JSmol)  -235.5      -215.8     -210.2        9.2    7.5  Portlandite (Ca(OH)2)
     6   (JSmol)              -643.3     -650.2       11.6   31.4  Illite ((Al2O3)2 (SiO2)8 (H2O)2)
     7   (JSmol)  -221.0      -237.9     -177.3       47.6   18.5  Brucite (Mg(OH)2)
     8   (JSmol)              -950.5     -903.9       12.4   24.5  Nacrite ((Al2O3)(SiO2)2(H2O)2)
     9   (JSmol)             -1335.1    -1839.6        8.2   21.9  Vermiculite (Mg3Si4O10(OH)2)
    10   (JSmol)              -990.1     -880.0        9.5   13.2  Lizardite (Mg3Si2O5 (OH)4)
    11   (JSmol)              -307.5     -256.4       26.3   24.9  Gibbsite (Al(OH)3)