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 35 Osmium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 10.38 kcal/mol, for 3 solids
Average unsigned error in PM6-D3H4 HoF: 190.43 kcal/mol, for 3 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
2143 (JSmol) 3455.5 -160.2 99.1 60.1 Catena-di-mu-chloro-dichloroosmium(IV) (OsCl4)
2144 (JSmol) -375.3 -416.5 16.8 16.5 Chloro-osmocenium hexafluorophosphate (WEHLEA)
2145 (JSmol) -704.1 -710.5 14.0 49.1 Di-potassium dioxo-bis(oxalato-O,O')-osmium(vi) dihydrate (BOGPOD)
2146 (JSmol) -314.1 -342.1 21.7 45.7 Dibromo-tetrakis(dimethyl sulfoxide-S)-osmium(ii) (SAWZAR)
2147 (JSmol) -24.3 -217.5 20.1 26.9 Dipyridinomethane cis-dibromo-tetrafluoro-osmium(iv) (NILVOT)
2148 (JSmol) 0.0 8.1 -447.6 52.5 32.4 Osmium (Os) (ICSD 747701) hcp
2149 (JSmol) 35.9 -228.0 21.2 46.8 Osmium(iv) tetrabromide (OsBr4)
2150 (JSmol) -37.5 -317.0 54.0 68.6 Osmium(v) pentafluoride (OsF5) (ICSD 14117)
2151 (JSmol) -11.7 2969.9 27.8 -.- Osmium(vi) hexafluoride (OsF6)
2152 (JSmol) -94.2 -76.5 -152.6 19.8 39.2 Osmium(viii) tetroxide (OsO4)
2153 (JSmol) 67.8 73.1 2.5 3.5 41.1 Osmocene (Os(Cp)2) (SINWER)
2154 (JSmol) -92.4 -198.0 46.6 31.9 Tetraethylammonium cis-tetrachlorodifluoroosmate(v) (CAXSAV)
2155 (JSmol) -163.4 -261.7 26.1 26.2 Tetramethylammonium fluorotetraoxoosmate (XAKBUG)
2156 (JSmol) -208.2 -130.5 9.4 16.9 Tribromo-nitrosyl-diethylsulfido-(diethylsulfoxide-O)-osmium(ii) (SOGYAO)
2157 (JSmol) -80.0 -183.4 10.2 15.7 bis(Tetra-n-butyl-ammonium) bis(mu-2-bromo)-octabromo-di-osmium (COZZIA)
2158 (JSmol) -109.8 -168.8 11.5 20.6 bis(Tetra-n-butylammonium) bis(tetrabromo-osmium(iii)) (DUGLIA)
2159 (JSmol) -129.5 -209.2 24.7 29.9 bis(Tetra-n-butylammonium) decachloro-di-osmium(iv) (CIPTEA)
2160 (JSmol) -172.1 -337.0 29.6 21.8 bis(Tetramethylammonium) hexafluoro-osmium(iv) (UFEPEA)
2161 (JSmol) 50.4 -53.2 22.8 15.1 bis(Triphenylphosphonium) hexabromo-osmium(iv) (GEBMAB)
2162 (JSmol) -144.4 -142.6 25.8 43.0 cis-1,2-Ethylenediamine-bis(1,2-ethylenediaminato)-osmium(iv) dibromide (BOSRUW)
2163 (JSmol) 35.9 -7.1 16.1 11.2 mer-Tribromo-tris(pyridine)-osmium(iii) (GOBBUU)
2164 (JSmol) -358.5 -242.5 27.8 24.7 mu-2-Pyrazine-N,N')-decakis(ammine)-di-osmium(iii) hexachloride dihydrate (DOBGEG)
2165 (JSmol) -262.8 -252.1 23.8 23.2 tetrakis(mu-2-Acetato)-dichloro-di-osmium (COHNUI)
2166 (JSmol) -93.5 -102.1 14.4 25.7 trans-Dicarbonyl-dibromo-(2,2'-bipyridine)-osmium (NIKPED)
2167 (JSmol) -116.7 -77.8 23.2 20.0 trans-Tetrabromo-bis(tetrahydrothiophene)-osmium (GOMXEL)
2168 (JSmol) -223.5 -214.5 29.2 36.6 trans-bis(Acetylacetonato)-dibromo-osmium (RILRUZ)
2169 (JSmol) -322.5 -321.7 14.0 14.4 Dicarbonyl-iodo-methyl-bis(trimethylphosphine)-osmium (SUJVOI)
2170 (JSmol) 65.3 75.3 13.9 9.9 trans-Di-iodo-tetrakis(pyridine)-osmium(ii) (TULHUD)
2171 (JSmol) -74.0 -53.9 14.7 15.1 trans-Dicarbonyl-di-iodo-(2,2'-bipyridine)-osmium (NIKPIH)
2172 (JSmol) 38.1 -388.8 76.4 63.3 Osmium(iii) triiodide (OsI3)
2173 (JSmol) 67.8 60.0 21.1 10.7 mer-Tri-iodo-tris(pyridine)-osmium(iii) (GOBCAB)
2174 (JSmol) 64.1 -18.3 21.4 26.3 Tetraphenylphosphonium acetylacetonato-tetra-iodo-osmium(iv) (NAPLEV)
2175 (JSmol) -132.1 -110.4 8.2 14.8 bis(Tetramethylammonium) tetraiodo-fluoro-nitrosyl-osmium (TEDYEG)
2176 (JSmol) -306.5 -321.4 22.4 19.5 fac-Cesium trichloro-tricarbonyl-osmium(ii) (PENJOO)
2177 (JSmol) 40.8 -142.4 21.9 25.5 bromo-bis(tetramethylcyclopentadienyl)-osmium(iv) bis(mu-2-bromo)-dibromo-bis(cyclo-1,5-octadiene)-di-osmium(iii) (KEMPOI)