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)

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: 17.82 kcal/mol, for   2 solids; geometries: 16.54 for 11 solids 
                           PM6_D3H4 HoF: 22.64 kcal/mol;                 geometries: 20.65 

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7    PM6-D3H4       PM7 PM6-D3H4
     1  (JSmol)             -1344.6    -1245.7        9.5   16.9   Talc (MgO)3(SiO2)4(H2O)
     2  (JSmol)              -948.9     -942.3       10.2   35.8   Kaolinite ((Al2O3)(SiO2)2(H2O)2)
     3  (JSmol)              -309.1     -274.8       20.0   10.7   Bayerite (Al(OH)3)
     4  (JSmol)              -949.1     -938.2       12.1   24.2   Dickite ((Al2O3)(SiO2)2(H2O)2)
     5  (JSmol)  -235.5      -215.1     -221.0       13.4    8.0   Portlandite (Ca(OH)2)
     6  (JSmol)              -643.6     -666.4       13.8   41.3   Illite ((Al2O3)2 (SiO2)8 (H2O)2)
     7  (JSmol)  -221.0      -236.3     -190.2       47.7   15.5   Brucite (Mg(OH)2)
     8  (JSmol)              -949.4     -938.8       11.7   26.1   Nacrite ((Al2O3)(SiO2)2(H2O)2)
     9  (JSmol)             -1334.7    -1246.8        7.4   13.7   Vermiculite (Mg3Si4O10(OH)2)
    10  (JSmol)              -987.7     -915.2        9.1   12.6   Lizardite (Mg3Si2O5 (OH)4)
    11  (JSmol)              -307.8     -275.6       27.1   22.3   Gibbsite (Al(OH)3)