Time stamp: Thu Mar 11 08:55:57 2021
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 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 20.39 kcal/mol, for 14 solids
Average unsigned error in PM6-D3H4 HoF: 127.14 kcal/mol, for 14 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
892 (JSmol) -740.9 -716.9 20.1 18.6 Hexaaqua-manganese(ii) ethylenediammoniotetraacetate (ACIJAY)
893 (JSmol) -148.0 -132.1 11.9 29.1 Hexamethylguanidinium pentacarbonyl-manganese (VILRUD)
894 (JSmol) 0.0 15.6 28.1 72.8 18.2 Manganese (Mn) (ICSD 44932) complex
895 (JSmol) -137.7 -143.4 -34.8 46.2 7.5 Manganese(ii) dinitrate (Mn(NO3)2) (ICSD 412003)
896 (JSmol) -92.1 -75.6 4.6 19.7 23.3 Manganese(ii) oxide (MnO) (ICSD 657304)
897 (JSmol) -158.2 -77.1 53.2 54.4 Manganese(iv) dioxide (MnO2) (ICSD 171866)
898 (JSmol) -124.3 -156.9 -71.6 50.8 30.4 Manganese(iv) dioxide (MnO2) (ICSD 393)
899 (JSmol) -129.2 -.- 54.2 -.- MnO(OH)
900 (JSmol) -213.7 -107.2 37.0 79.2 Rhodochrosite (MnCO3)
901 (JSmol) -207.6 -71.7 53.0 60.9 Manganese(ii) difluoride (MnF2)
902 (JSmol) -545.8 -274.0 31.8 54.2 Tetramethylammonium diaqua-tetrafluoro-manganese(iii) (TMAFMN)
903 (JSmol) -317.7 -352.8 -194.5 42.3 37.9 Manganese(ii) metasilicate (MnSiO3) (ICSD 34343)
904 (JSmol) -77.4 -117.7 11.7 9.3 Methyltriphenylphosphonium permanganate (MEPHMN01)
905 (JSmol) -990.4 -789.7 42.1 46.2 Manganese(ii) tetraphosphate (MnP4O11) (ICSD 4282)
906 (JSmol) -254.6 -155.6 45.6 26.8 Manganese(ii) sulfate (MnSO4) (ICSD 31231)
907 (JSmol) -115.0 -115.4 -23.9 55.5 97.3 Manganese(ii) dichloride (MnCl2)
908 (JSmol) -120.6 -88.0 22.9 28.1 1,3-Propylenediammonium tetrachloro-manganese(ii) (PYDAMN03)
909 (JSmol) -139.3 -98.2 17.3 16.7 bis(Tetramethylammonium) tetrachloro-manganese (KAVWAF05)
910 (JSmol) -321.0 -228.2 26.0 37.0 bis(2-(Ammoniomethyl)pyridinium) hexachloromanganate(ii) dihydrate (LIDQUL)
911 (JSmol) -200.1 -224.8 -246.1 63.8 22.2 Potassium permanganate (KMnO4)
912 (JSmol) -845.8 -576.2 30.3 16.7 Johannsenite (CaMnSi2O6)
913 (JSmol) -324.0 -323.8 -183.7 25.4 46.1 Manganese titanate (MnTiO3) (ICSD 60006)
914 (JSmol) -229.2 -255.8 -67.9 22.0 12.7 Manganese(iii) oxide (Mn2O3) (ICSD 159865)
915 (JSmol) -413.6 -424.9 -145.6 36.0 50.5 Manganese(ii) orthosilicate (Mn2SiO4) (ICSD 26376)
916 (JSmol) -744.9 -755.7 -383.4 45.0 21.1 Manganese phosphate (Mn3(PO4)2) (ICSD 1322074)
1212 (JSmol) -57.0 -94.5 12.0 15.4 Bromo-tris(2-dimethylaminoethyl)amine-manganese(ii) (DAEAMN)
1213 (JSmol) -92.0 -94.0 10.9 48.9 56.5 Manganese(ii) dibromide (MnBr2)
1214 (JSmol) -332.5 -355.5 22.1 18.4 bis(Triethyleneglycol-O,O')-manganese(ii) dibromide (BOTHIC)
1243 (JSmol) -139.7 -53.2 5.6 11.6 bis(Tetramethylammonium) tetrabromo-manganese (VANPEF01)
1729 (JSmol) -82.8 32.6 46.5 18.5 Manganese(ii) diiodide (MnI2)