Minerals in Mohs Scale
Predicted using PM7 with X-Ray
(All solids - Periodic Table
- Home - PM7 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: 17.69 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)