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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
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1 (JSmol) -1495.0 -1253.4 14.2 26.5 Ammonium aluminum sulfate ((NH4)Al(SO4)2 (12(H2O))
2 (JSmol) -1466.5 -1245.3 15.9 25.7 Sodium alum (NaAl(SO4)2 12(H2O))
3 (JSmol) -1464.4 -1250.5 20.4 43.4 Potassium alum (KAl(SO4)2 12(H2O))
4 (JSmol) -1236.9 -1172.0 32.0 35.1 Ammonium chromium(III) alum ((NH4)Cr(SO4)2 12(H2O))
5 (JSmol) -1186.4 -1017.5 31.8 54.1 Chromium potassium alum (KCr(SO4)2 12(H2O))
6 (JSmol) -1198.1 -1186.9 19.9 23.1 Rubidium chromium alum (RbCr(III)(SO4)2 12(H2O))
7 (JSmol) -1301.7 -970.8 14.7 48.3 Cesium iron(iii) sulfate dodecahydrate (CsFe(SO4)2 (H2O)12) (ICSD 201213)