Time stamp: Sun Jul 12 17:28:18 2020 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: 19.15 kcal/mol, for 14 solids
Average unsigned error in PM6-D3H4 HoF: 126.83 kcal/mol, for 14 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
   889  (JSmol)              -737.0     -709.1       20.2   19.5   Hexaaqua-manganese(ii) ethylenediammoniotetraacetate (ACIJAY)
   890  (JSmol)              -147.7     -132.0       11.9   28.7   Hexamethylguanidinium pentacarbonyl-manganese (VILRUD)
   891  (JSmol)     0.0        15.7       28.1       72.8   18.2   Manganese (Mn) (ICSD 44932) complex
   892  (JSmol)  -137.7      -139.5      -34.8       46.1    7.6   Manganese(ii) dinitrate (Mn(NO3)2) (ICSD 412003)
   893  (JSmol)   -92.1       -75.5        4.6       19.8   23.0   Manganese(ii) oxide (MnO) (ICSD 657304)
   894  (JSmol)              -157.0      -77.0       52.9   54.3   Manganese(iv) dioxide (MnO2) (ICSD 171866)
   895  (JSmol)  -124.3      -156.4      -71.0       50.8   26.0   Manganese(iv) dioxide (MnO2) (ICSD 393)
   896  (JSmol)              -129.2        -.-       54.2    -.-   MnO(OH)
   897  (JSmol)  -213.7      -159.6     -107.2       37.0   79.3   Rhodochrosite (MnCO3)
   898  (JSmol)              -207.0      -72.1       52.9   60.8   Manganese(ii) difluoride (MnF2)
   899  (JSmol)              -546.8     -285.2       27.0   53.4   Tetramethylammonium diaqua-tetrafluoro-manganese(iii) (TMAFMN)
   900  (JSmol)  -317.7      -351.7     -194.5       42.2   37.9   Manganese(ii) metasilicate (MnSiO3) (ICSD 34343)
   901  (JSmol)               -77.3     -117.7       11.6    9.4   Methyltriphenylphosphonium permanganate (MEPHMN01)
   902  (JSmol)              -982.0     -788.8       42.1   45.9   Manganese(ii) tetraphosphate (MnP4O11) (ICSD 4282)
   903  (JSmol)  -254.6      -201.2     -155.6       45.6   26.9   Manganese(ii) sulfate (MnSO4) (ICSD 31231)
   904  (JSmol)  -115.0      -115.1      -25.7       55.3   97.2   Manganese(ii) dichloride (MnCl2)
   905  (JSmol)              -114.8      -88.6       23.1   27.9   1,3-Propylenediammonium tetrachloro-manganese(ii) (PYDAMN03)
   906  (JSmol)              -138.0      -98.2       17.3   16.6   bis(Tetramethylammonium) tetrachloro-manganese (KAVWAF05)
   907  (JSmol)              -313.1     -228.3       26.0   35.7   bis(2-(Ammoniomethyl)pyridinium) hexachloromanganate(ii) dihydrate (LIDQUL)
   908  (JSmol)  -200.1      -218.7     -246.1       47.9   22.2   Potassium permanganate (KMnO4)
   909  (JSmol)              -845.4     -576.2       30.4   16.6   Johannsenite (CaMnSi2O6)
   910  (JSmol)  -324.0      -323.7     -183.2       25.4   46.3   Manganese titanate (MnTiO3) (ICSD 60006)
   911  (JSmol)  -229.2      -255.7      -68.7       22.0   12.2   Manganese(iii) oxide (Mn2O3) (ICSD 159865)
   912  (JSmol)  -413.6      -424.4     -145.6       36.0   50.5   Manganese(ii) orthosilicate (Mn2SiO4) (ICSD 26376)
   913  (JSmol)  -744.9      -748.8     -386.3       43.1   21.6   Manganese phosphate (Mn3(PO4)2) (ICSD 1322074)
  1208  (JSmol)               -57.1      -94.2       12.0   15.3   Bromo-tris(2-dimethylaminoethyl)amine-manganese(ii) (DAEAMN)
  1209  (JSmol)   -92.0       -92.2       10.9       48.3   57.1   Manganese(ii) dibromide (MnBr2)
  1210  (JSmol)              -331.5     -355.3       22.2   20.0   bis(Triethyleneglycol-O,O')-manganese(ii) dibromide (BOTHIC)
  1239  (JSmol)              -138.8      -77.2        5.6   12.2   bis(Tetramethylammonium) tetrabromo-manganese (VANPEF01)
  1722  (JSmol)               -84.3       32.6       46.7   18.5   Manganese(ii) diiodide (MnI2)