Time stamp: Sun Jul 12 17:26:47 2020

Minerals in Mohs Scale 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: 18.93 kcal/mol, for   4 solids; geometries: 16.78 for 10 solids 
                           PM6_D3H4 HoF: 35.66 kcal/mol;                 geometries: 17.38 

     #     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)              -499.8     -424.6       24.0   22.4   Gypsum (CaSO4 2H2O)
     3  (JSmol)  -288.6      -320.3     -278.0       33.6    9.4   Calcite (CaCO3) (ICSD 52151)
     4  (JSmol)  -293.5      -261.5     -212.4       30.5   16.8   Fluorite (CaF2)
     5  (JSmol)             -1587.1    -1455.3       15.6   15.6   Hydroxylapatite (Ca5(PO4)3(OH))
     6  (JSmol)              -862.7     -834.1       10.5   19.0   Orthoclase (KAlSi3O8)
     7  (JSmol)  -217.7      -215.8     -192.3        6.5   20.7   Alpha quartz (SiO2)
     8  (JSmol)              -728.3     -855.8       11.6   41.7   Topaz (Al2SiO4F2)
     9  (JSmol)  -400.7      -390.6     -375.1       25.4    7.6   Corundum (Al2O3)
    10  (JSmol)                 7.8        1.5        0.6    3.6   Diamond (C)