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      -160.6     -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      -202.9     -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)