Minerals in Mohs Scale Predicted using PM7 with X-Ray

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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: 17.69 kcal/mol, for   4 solids; geometries: 15.26 for 10 solids 
                           PM6 HoF: 40.93 kcal/mol;                 geometries: 15.25 

     #     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)              -497.6     -405.0       18.3   21.8  Gypsum (CaSO4 2H2O)
     3   (JSmol)  -288.6      -318.4     -271.7       33.4    9.0  Calcite (CaCO3) (ICSD 52151)
     4   (JSmol)  -293.5      -263.6     -208.1       28.0    1.5  Fluorite (CaF2)
     5   (JSmol)             -1584.6    -1421.5       12.1   12.8  Hydroxylapatite (Ca5(PO4)3(OH))
     6   (JSmol)              -863.8     -825.7        8.1   17.8  Orthoclase (KAlSi3O8)
     7   (JSmol)  -217.7      -215.7     -189.4        6.6   20.7  Alpha quartz (SiO2)
     8   (JSmol)              -729.3     -845.8       11.7   43.6  Topaz (Al2SiO4F2)
     9   (JSmol)  -400.7      -391.5     -367.6       25.8    4.8  Corundum (Al2O3)
    10   (JSmol)                 4.2        2.7        0.2    3.6  Diamond (C)