Time stamp: Thu Mar 11 08:55:14 2021

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: 18.61 kcal/mol, for   4 solids; geometries: 16.71 for 10 solids 
                           PM6_D3H4 HoF: 35.66 kcal/mol;                 geometries: 18.79 

     #     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)              -498.8     -425.7       23.4   26.0   Gypsum (CaSO4 2H2O)
     3  (JSmol)  -288.6      -319.8     -278.0       33.5    9.4   Calcite (CaCO3) (ICSD 52151)
     4  (JSmol)  -293.5      -262.0     -212.4       31.0   16.9   Fluorite (CaF2)
     5  (JSmol)             -1586.9    -1455.0       15.6   15.7   Hydroxylapatite (Ca5(PO4)3(OH))
     6  (JSmol)              -863.6     -834.1       10.5   18.8   Orthoclase (KAlSi3O8)
     7  (JSmol)  -217.7      -215.9     -192.3        6.5   20.7   Alpha quartz (SiO2)
     8  (JSmol)              -729.1     -865.8       11.6   52.5   Topaz (Al2SiO4F2)
     9  (JSmol)  -400.7      -390.8     -375.1       25.4    7.6   Corundum (Al2O3)
    10  (JSmol)                 5.7        1.5        0.0    3.6   Diamond (C)