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 38 Bismuth-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

(All solids - Periodic Table - Home - Accuracy - Manual)

Average unsigned error in PM7 HoF: 19.08 kcal/mol, for 10 solids
Average unsigned error in PM6-D3H4 HoF: 21.88 kcal/mol, for 10 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  2368  (JSmol)     0.0       -36.8      -21.5       44.1   61.1   Bismuth (Bi) (ICSD 52724) cubic
  2369  (JSmol)     0.0       -33.9      -19.6       32.2   47.7   Bismuth (Bi) (ICSD 64703) hexagonal
  2370  (JSmol)   -87.7       -89.1     -115.7       59.6   76.0   Bismuth oxide bromide (BiOBr) (ICSD 61225)
  2371  (JSmol)   -87.7       -76.9      -53.0       23.3   47.1   Bismuth oxychloride (BiOCl) (ICSD 74502)
  2372  (JSmol)              -255.7     -184.7       78.0   65.1   Bismuth pentafluoride (BiF5) (ICSD 25023)
  2373  (JSmol)   -66.0       -58.4      -76.6       21.5   77.3   Bismuth tribromide (BiBr3) (ICSD 100294)
  2374  (JSmol)   -90.6      -110.2      -90.1       57.9   60.7   Bismuth trichloride (BiCl3) (ICSD 1250429)
  2375  (JSmol)  -215.0      -153.0     -204.3       45.4   36.8   Bismuth trifluoride (BiF3) (ICSD 9015)
  2376  (JSmol)   -36.1       -27.3      -52.4       28.1   31.9   Bismuth triiodide (BiI3) (ICSD 78791)
  2377  (JSmol)              -576.4     -841.5        6.8   50.5   Dipotassium (pentaformato-O,O')-bismuth (CAVZUU)
  2378  (JSmol)              -278.4     -223.3       66.9   87.4   Lithium hexafluorobismuthate (LiBiF6) (ICSD 15119)
  2379  (JSmol)              -397.8     -372.0       19.0   11.2   Nitrato-pentakis(thiourea)-bismuth(iii) dinitrate monohydrate (CELJIM)
  2380  (JSmol)             -1505.5    -1455.7       28.5   16.5   Nona-aqua-bismuth(iii) tris(triflate) (ZEZTUT)
  2381  (JSmol)              -899.2     -932.9       17.0   26.9   Potassium 18-crown-6 tris(perfluorophenylthiolato)-isothiocyanato-bismuth(iii) (YULBEM)
  2382  (JSmol)              -362.7     -616.2       49.3   72.8   Potassium hexafluorobismuthate (KBiF6) (ICSD 25024)
  2383  (JSmol)              -506.0     -656.7       79.4   73.4   Rubidium hexafluorobismuthate (RbBiF6) (ICSD 15121)
  2384  (JSmol)              -411.1     -741.7       72.9   78.8   Sodium hexafluorobismuthate (NaBiF6) (ICSD 15120)
  2385  (JSmol)               -17.5      -31.8       25.2   27.9   bis((mu-2-Bromo)-2,2'-bipyridine-dibromo-bismuth(iii)) acetonitrile solvate (PURQAU)
  2386  (JSmol)              -348.8     -292.2       77.1   76.0   bis(Dichloro-(18-crown-6)-bismuth(iii)) bis(mu-2-chloro)-bis(trichloro-bismuth(iii)) (KAMWOK)
  2387  (JSmol)              -338.5     -412.0       28.5   41.1   bis(Ethylenediammonium) hexabromo-bismuth(iii) bromide monohydrate (YINDUV)
  2388  (JSmol)               527.6      520.1       21.1   21.9   bis(Phthalocyaninato)-bismuth(iii) dichloromethane solvate (ZUWDAW)
  2389  (JSmol)              -195.7     -184.5       19.5   23.4   catena-((18-Crown-6)-dibromo-bismuth(iii) bis(mu-2-bromo)-dibromo-bismuth(iii)) (KOZMAN)
  2390  (JSmol)              -274.6     -232.2       34.6   27.9   catena-(Pentamethylenediammonium (mu-2-chloro)-tetrachloro-bismuth(iii)) (ACIKED)
  2391  (JSmol)              -586.0     -931.0       19.5   64.0   catena-(bis(18-Crown-6-potassium) bis(mu-4-thiocyanato-S,S,S,S,N)-bis(mu-2-thiocyanato-S,N)-bis(mu-2-isothiocyanato-N,S)-bismuth-potassium) (WETRIW)
  2392  (JSmol)              -408.1     -400.8       17.9   28.6   catena-(bis(Ammonium 18-crown-6 (mu2-chloro)-dichloro-(mu-2-thiocyanato-S,N)-bismuth)) (VEJREH)
  2393  (JSmol)              -908.9     -909.5       23.7   28.8   catena-(tris(1,2-ethanediaminium) bis(mu-2-sulfato)-bis(mu-2-sulfato)-bis(sulfato-diaqua-di-bismuth tetrahydrate (LOHDES)
  2394  (JSmol)                42.3       37.2       16.5   17.9   mer-Tri-iodo-tripyridyl-bismuth(iii) pyridine solvate (BIMCUV)
  2395  (JSmol)              -139.8     -118.0       21.6   17.4   tetrakis(2,2'-Bipyridinium) tetrakis((mu-2-chloro)-tetrachloro-bismuthate(iii)) (PURLOD01)
  2396  (JSmol)              -262.6     -263.4       15.2   17.5   tris(Diethylammonium) hexabromo-bismuth(iii) (DEJLUZ)
  2397  (JSmol)              -341.9     -667.5       79.5   74.7   Cesium hexafluorobismuthate (CsBiF6) (ICSD 15122)
  2398  (JSmol)  -137.2      -135.4      -95.9       40.5   42.1   Bismuth oxide (Bi2O3) (ICSD 2374)
  2399  (JSmol)   -34.2       -42.2      -69.8       17.5   23.6   Bismuth sulfide (Bi2S3) (ICSD 89323)
  2400  (JSmol)              -807.8     -669.1       21.6    6.5   catena(tris(Guanidinium) trichloro-tris(oxalato-O,O')-di-bismuth(iii)) (CAHMAZ)
  2401  (JSmol)              -264.5     -573.1       25.8   58.7   tris(Guanidinium) tris(mu-2-bromo)-hexabromo-di-bismuth(iii) (ICUMUP)
  2402  (JSmol)              -184.9     -215.9       38.6   38.1   tris(Guanidinium) tris(mu-2-iodo)-hexaiodo-di-bismuth(iii) (LOFROO)
  2403  (JSmol)              -882.2    -1529.4       30.0   81.0   (mu-2-Dibismuthide)-diammine-bis(18-crown-6)-di-cesium ammonia solvate (SAJROL)
  2404  (JSmol)             -1795.2    -1790.6       29.4   20.0   Difluoro-tris(pentafluorophenyl)-bismuth bis(tris(pentafluorophenyl)-bismuth) (SETNOU)
  2405  (JSmol)              -642.2     -659.3       31.7   20.4   Potassium octapyridinium tris(hexachlorobismuthate(iii)) (BIPGAJ)