HoF Errors: < 2 kcal/mol
< 5 kcal/mol
< 10 kcal/mol
< 20 kcal/mol
< 50 kcal/mol.
Geometries: 0: good, 100: bad
Comparison of Structures of 30 Manganese-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 18.51 kcal/mol, for 14 solids
Average unsigned error in PM6 HoF: 131.30 kcal/mol, for 14 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
824 (JSmol) 0.0 15.4 29.7 72.8 17.0 Manganese (Mn) (ICSD 44932) complex
825 (JSmol) -92.1 -75.6 7.4 19.7 22.1 Manganese(ii) oxide (MnO) (ICSD 657304)
826 (JSmol) -157.5 -68.9 51.8 38.5 Manganese(iv) dioxide (MnO2) (ICSD 171866)
827 (JSmol) -124.3 -156.9 -69.5 50.2 23.8 Manganese(iv) dioxide (MnO2) (ICSD 393)
828 (JSmol) -128.8 -77.0 53.9 49.6 MnO(OH)
829 (JSmol) -213.7 -103.5 36.8 79.0 Rhodochrosite (MnCO3)
830 (JSmol) -144.8 -141.2 18.8 28.4 Hexamethylguanidinium pentacarbonyl-manganese (VILRUD)
831 (JSmol) -137.7 -142.8 -29.3 48.9 7.6 Manganese(ii) dinitrate (Mn(NO3)2) (ICSD 412003)
832 (JSmol) -735.6 -650.2 16.9 19.5 Hexaaqua-manganese(ii) ethylenediammoniotetraacetate (ACIJAY)
833 (JSmol) -207.0 -68.9 52.9 58.7 Manganese(ii) difluoride (MnF2)
834 (JSmol) -538.5 -312.9 28.4 48.7 Tetramethylammonium diaqua-tetrafluoro-manganese(iii) (TMAFMN)
835 (JSmol) -317.7 -352.2 -197.3 41.8 38.5 Manganese(ii) metasilicate (MnSiO3) (ICSD 34343)
836 (JSmol) -70.4 -88.5 12.2 8.5 Methyltriphenylphosphonium permanganate (MEPHMN01)
837 (JSmol) -989.9 -732.4 40.4 12.9 Manganese(ii) tetraphosphate (MnP4O11) (ICSD 4282)
838 (JSmol) -254.6 -148.9 42.9 25.9 Manganese(ii) sulfate (MnSO4) (ICSD 31231)
839 (JSmol) -115.0 -116.0 -12.2 55.3 91.7 Manganese(ii) dichloride (MnCl2)
840 (JSmol) -117.5 -92.7 23.3 22.6 1,3-Propylenediammonium tetrachloro-manganese(ii) (PYDAMN03)
841 (JSmol) -138.4 -111.6 13.3 17.8 bis(Tetramethylammonium) tetrachloro-manganese (KAVWAF05)
842 (JSmol) -320.8 -160.9 26.3 26.8 bis(2-(Ammoniomethyl)pyridinium) hexachloromanganate(ii) dihydrate (LIDQUL)
843 (JSmol) -200.1 -197.7 -236.6 29.3 6.3 Potassium permanganate (KMnO4)
844 (JSmol) -845.8 -565.7 29.6 15.8 Johannsenite (CaMnSi2O6)
845 (JSmol) -324.0 -324.4 -175.7 25.3 45.0 Manganese titanate (MnTiO3) (ICSD 60006)
846 (JSmol) -229.2 -256.2 -60.3 21.8 11.9 Manganese(iii) oxide (Mn2O3) (ICSD 159865)
847 (JSmol) -413.6 -425.0 -134.7 35.7 45.1 Manganese(ii) orthosilicate (Mn2SiO4) (ICSD 26376)
848 (JSmol) -744.9 -749.9 -364.8 42.7 21.5 Manganese phosphate (Mn3(PO4)2) (ICSD 1322074)
1142 (JSmol) -92.0 -95.1 2.1 47.6 56.5 Manganese(ii) dibromide (MnBr2)
1143 (JSmol) -65.5 -107.4 6.8 15.2 Bromo-tris(2-dimethylaminoethyl)amine-manganese(ii) (DAEAMN)
1144 (JSmol) -327.1 -359.9 16.2 21.0 bis(Triethyleneglycol-O,O')-manganese(ii) dibromide (BOTHIC)
1173 (JSmol) -145.6 -92.5 5.5 12.1 bis(Tetramethylammonium) tetrabromo-manganese (VANPEF01)
1654 (JSmol) -83.3 36.8 46.3 17.4 Manganese(ii) diiodide (MnI2)