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)

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: 17.60 kcal/mol, for   2 solids; geometries: 16.28 for 11 solids 
                           PM6_D3H4 HoF: 22.31 kcal/mol;                 geometries: 20.07 

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7    PM6-D3H4       PM7 PM6-D3H4 
     1  (JSmol)             -1344.6    -1245.7        9.3   16.9   Talc (MgO)3(SiO2)4(H2O)
     2  (JSmol)              -949.8     -937.0        9.9   29.9   Kaolinite ((Al2O3)(SiO2)2(H2O)2)
     3  (JSmol)              -309.8     -275.7       20.0   10.9   Bayerite (Al(OH)3)
     4  (JSmol)              -949.4     -939.2       11.8   24.1   Dickite ((Al2O3)(SiO2)2(H2O)2)
     5  (JSmol)  -235.5      -214.9     -221.7       13.1    7.8   Portlandite (Ca(OH)2)
     6  (JSmol)              -643.0     -666.4       12.0   41.3   Illite ((Al2O3)2 (SiO2)8 (H2O)2)
     7  (JSmol)  -221.0      -235.6     -190.2       47.6   15.1   Brucite (Mg(OH)2)
     8  (JSmol)              -949.6     -938.9       11.9   26.4   Nacrite ((Al2O3)(SiO2)2(H2O)2)
     9  (JSmol)             -1335.3    -1246.8        7.4   13.8   Vermiculite (Mg3Si4O10(OH)2)
    10  (JSmol)              -989.4     -915.2        9.1   12.6   Lizardite (Mg3Si2O5 (OH)4)
    11  (JSmol)              -307.6     -275.9       27.1   22.0   Gibbsite (Al(OH)3)