(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
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1 (JSmol) -1485.4 -1350.3 19.9 31.0 Ammonium aluminum sulfate ((NH4)Al(SO4)2 (12(H2O))
2 (JSmol) -1457.2 -1306.3 23.2 33.3 Sodium alum (NaAl(SO4)2 12(H2O))
3 (JSmol) -1465.9 -1295.3 26.8 43.7 Potassium alum (KAl(SO4)2 12(H2O))
4 (JSmol) -1282.0 -1235.7 38.9 43.7 Ammonium chromium(III) alum ((NH4)Cr(SO4)2 12(H2O))
5 (JSmol) -1383.7 -1232.7 34.5 57.9 Chromium potassium alum (KCr(SO4)2 12(H2O))
6 (JSmol) -1409.8 -1276.0 20.2 20.2 Rubidium chromium alum (RbCr(III)(SO4)2 12(H2O))
7 (JSmol) -1142.9 -935.6 18.7 55.5 Cesium iron(iii) sulfate dodecahydrate (CsFe(SO4)2 (H2O)12) (ICSD 201213)