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 35 Osmium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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Average unsigned error in PM7 HoF: 10.59 kcal/mol, for 3 solids
Average unsigned error in PM6-D3H4 HoF: 190.35 kcal/mol, for 3 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  2135  (JSmol)             76481.0     -160.2       99.0   60.1   Catena-di-mu-chloro-dichloroosmium(IV) (OsCl4)
  2136  (JSmol)              -375.0     -416.5       16.8   16.5   Chloro-osmocenium hexafluorophosphate (WEHLEA)
  2137  (JSmol)              -705.6     -711.1       13.9   49.1   Di-potassium dioxo-bis(oxalato-O,O')-osmium(vi) dihydrate (BOGPOD)
  2138  (JSmol)              -312.5     -341.9       21.7   45.7   Dibromo-tetrakis(dimethyl sulfoxide-S)-osmium(ii) (SAWZAR)
  2139  (JSmol)               -15.1     -217.5       20.1   26.9   Dipyridinomethane cis-dibromo-tetrafluoro-osmium(iv) (NILVOT)
  2140  (JSmol)     0.0         8.1     -447.6       50.6   32.4   Osmium (Os) (ICSD 747701) hcp
  2141  (JSmol)                34.7     -228.0       20.2   46.8   Osmium(iv) tetrabromide (OsBr4)
  2142  (JSmol)               -38.1     -316.7       53.6   69.2   Osmium(v) pentafluoride (OsF5) (ICSD 14117)
  2143  (JSmol)               -12.5     2999.8       27.0    -.-   Osmium(vi) hexafluoride (OsF6)
  2144  (JSmol)   -94.2       -76.0     -152.6       20.1   39.2   Osmium(viii) tetroxide (OsO4)
  2145  (JSmol)    67.8        73.2        2.7        3.5   40.9   Osmocene (Os(Cp)2) (SINWER)
  2146  (JSmol)               -91.7     -197.8       43.5   31.7   Tetraethylammonium cis-tetrachlorodifluoroosmate(v) (CAXSAV)
  2147  (JSmol)              -162.3     -261.7       26.1   26.3   Tetramethylammonium fluorotetraoxoosmate (XAKBUG)
  2148  (JSmol)              -206.2     -130.4        9.5   16.8   Tribromo-nitrosyl-diethylsulfido-(diethylsulfoxide-O)-osmium(ii) (SOGYAO)
  2149  (JSmol)               -80.3     -183.3       10.4   15.5   bis(Tetra-n-butyl-ammonium) bis(mu-2-bromo)-octabromo-di-osmium (COZZIA)
  2150  (JSmol)              -109.8     -168.7       11.5   20.5   bis(Tetra-n-butylammonium) bis(tetrabromo-osmium(iii)) (DUGLIA)
  2151  (JSmol)              -129.4     -207.2       25.0   29.3   bis(Tetra-n-butylammonium) decachloro-di-osmium(iv) (CIPTEA)
  2152  (JSmol)              -172.3     -337.0       29.5   21.7   bis(Tetramethylammonium) hexafluoro-osmium(iv) (UFEPEA)
  2153  (JSmol)                50.7      -53.2       22.5   15.2   bis(Triphenylphosphonium) hexabromo-osmium(iv) (GEBMAB)
  2154  (JSmol)              -142.7     -137.5       25.8   35.6   cis-1,2-Ethylenediamine-bis(1,2-ethylenediaminato)-osmium(iv) dibromide (BOSRUW)
  2155  (JSmol)                37.6       -7.9       16.2   11.5   mer-Tribromo-tris(pyridine)-osmium(iii) (GOBBUU)
  2156  (JSmol)              -365.9     -228.3       28.3   18.1   mu-2-Pyrazine-N,N')-decakis(ammine)-di-osmium(iii) hexachloride dihydrate (DOBGEG)
  2157  (JSmol)              -262.4     -252.1       23.8   23.3   tetrakis(mu-2-Acetato)-dichloro-di-osmium (COHNUI)
  2158  (JSmol)               -86.2     -102.1       14.4   25.3   trans-Dicarbonyl-dibromo-(2,2'-bipyridine)-osmium (NIKPED)
  2159  (JSmol)              -109.8      -77.8       23.2   19.9   trans-Tetrabromo-bis(tetrahydrothiophene)-osmium (GOMXEL)
  2160  (JSmol)              -213.0     -214.4       29.2   36.6   trans-bis(Acetylacetonato)-dibromo-osmium (RILRUZ)
  2161  (JSmol)              -322.0     -321.5       14.0   14.4   Dicarbonyl-iodo-methyl-bis(trimethylphosphine)-osmium (SUJVOI)
  2162  (JSmol)                67.0       75.3       14.1   10.2   trans-Di-iodo-tetrakis(pyridine)-osmium(ii) (TULHUD)
  2163  (JSmol)               -67.8      -53.9       16.1   15.0   trans-Dicarbonyl-di-iodo-(2,2'-bipyridine)-osmium (NIKPIH)
  2164  (JSmol)                32.7     -388.3       78.3   63.6   Osmium(iii) triiodide (OsI3)
  2165  (JSmol)                68.0       60.0       21.0   10.7   mer-Tri-iodo-tris(pyridine)-osmium(iii) (GOBCAB)
  2166  (JSmol)                65.1      -17.9       21.4   26.4   Tetraphenylphosphonium acetylacetonato-tetra-iodo-osmium(iv) (NAPLEV)
  2167  (JSmol)              -131.2     -110.4        8.2   14.5   bis(Tetramethylammonium) tetraiodo-fluoro-nitrosyl-osmium (TEDYEG)
  2168  (JSmol)              -305.8     -321.4       22.4   19.7   fac-Cesium trichloro-tricarbonyl-osmium(ii) (PENJOO)
  2169  (JSmol)                43.2     -154.0       21.9   22.9   bromo-bis(tetramethylcyclopentadienyl)-osmium(iv) bis(mu-2-bromo)-dibromo-bis(cyclo-1,5-octadiene)-di-osmium(iii) (KEMPOI)