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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 19.44 kcal/mol, for 10 solids
Average unsigned error in PM6 HoF: 21.71 kcal/mol, for 10 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
2300 (JSmol) 0.0 -36.6 -13.9 43.0 59.7 Bismuth (Bi) (ICSD 52724) cubic
2301 (JSmol) 0.0 -33.9 -17.3 32.3 51.3 Bismuth (Bi) (ICSD 64703) hexagonal
2302 (JSmol) -215.0 -200.5 45.2 37.0 Bismuth trifluoride (BiF3) (ICSD 9015)
2303 (JSmol) -195.7 -177.1 47.2 64.6 Bismuth pentafluoride (BiF5) (ICSD 25023)
2304 (JSmol) -277.5 -206.1 66.5 87.3 Lithium hexafluorobismuthate (LiBiF6) (ICSD 15119)
2305 (JSmol) -410.6 -731.3 73.7 78.5 Sodium hexafluorobismuthate (NaBiF6) (ICSD 15120)
2306 (JSmol) -901.8 -837.2 20.3 24.0 catena-(tris(1,2-ethanediaminium) bis(mu-2-sulfato)-bis(mu-2-sulfato)-bis(sulfato-diaqua-di-bismuth tetrahydrate (LOHDES)
2307 (JSmol) -1499.8 -1401.3 18.9 15.4 Nona-aqua-bismuth(iii) tris(triflate) (ZEZTUT)
2308 (JSmol) -347.9 -285.6 8.7 11.0 Nitrato-pentakis(thiourea)-bismuth(iii) dinitrate monohydrate (CELJIM)
2309 (JSmol) -87.7 -76.8 -57.6 24.0 20.9 Bismuth oxychloride (BiOCl) (ICSD 74502)
2310 (JSmol) 524.1 597.5 12.1 21.7 bis(Phthalocyaninato)-bismuth(iii) dichloromethane solvate (ZUWDAW)
2311 (JSmol) -90.6 -111.0 -85.0 58.6 60.7 Bismuth trichloride (BiCl3) (ICSD 1250429)
2312 (JSmol) -348.0 -292.7 75.4 74.8 bis(Dichloro-(18-crown-6)-bismuth(iii)) bis(mu-2-chloro)-bis(trichloro-bismuth(iii)) (KAMWOK)
2313 (JSmol) -404.9 -382.1 12.0 27.2 catena-(bis(Ammonium 18-crown-6 (mu2-chloro)-dichloro-(mu-2-thiocyanato-S,N)-bismuth)) (VEJREH)
2314 (JSmol) -279.8 -236.7 34.3 27.2 catena-(Pentamethylenediammonium (mu-2-chloro)-tetrachloro-bismuth(iii)) (ACIKED)
2315 (JSmol) -137.8 -90.8 18.5 18.0 tetrakis(2,2'-Bipyridinium) tetrakis((mu-2-chloro)-tetrachloro-bismuthate(iii)) (PURLOD01)
2316 (JSmol) -361.1 -608.1 45.6 72.8 Potassium hexafluorobismuthate (KBiF6) (ICSD 25024)
2317 (JSmol) -891.5 -907.5 20.1 26.2 Potassium 18-crown-6 tris(perfluorophenylthiolato)-isothiocyanato-bismuth(iii) (YULBEM)
2318 (JSmol) -575.8 -821.0 6.8 45.4 Dipotassium (pentaformato-O,O')-bismuth (CAVZUU)
2319 (JSmol) -581.6 -883.4 21.3 58.8 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)
2320 (JSmol) -87.7 -89.8 -112.7 59.6 76.3 Bismuth oxide bromide (BiOBr) (ICSD 61225)
2321 (JSmol) -66.0 -58.7 -31.2 21.4 20.4 Bismuth tribromide (BiBr3) (ICSD 100294)
2322 (JSmol) -7.9 -16.8 15.4 27.7 bis((mu-2-Bromo)-2,2'-bipyridine-dibromo-bismuth(iii)) acetonitrile solvate (PURQAU)
2323 (JSmol) -196.8 -179.0 23.8 22.9 catena-((18-Crown-6)-dibromo-bismuth(iii) bis(mu-2-bromo)-dibromo-bismuth(iii)) (KOZMAN)
2324 (JSmol) -257.5 -278.9 6.8 18.7 tris(Diethylammonium) hexabromo-bismuth(iii) (DEJLUZ)
2325 (JSmol) -337.7 -392.1 27.5 37.5 bis(Ethylenediammonium) hexabromo-bismuth(iii) bromide monohydrate (YINDUV)
2326 (JSmol) -507.8 -646.7 79.3 73.3 Rubidium hexafluorobismuthate (RbBiF6) (ICSD 15121)
2327 (JSmol) -36.1 -24.3 -44.5 1.4 32.1 Bismuth triiodide (BiI3) (ICSD 78791)
2328 (JSmol) 33.8 74.3 14.0 17.9 mer-Tri-iodo-tripyridyl-bismuth(iii) pyridine solvate (BIMCUV)
2329 (JSmol) -341.5 -643.0 79.3 71.2 Cesium hexafluorobismuthate (CsBiF6) (ICSD 15122)
2330 (JSmol) -137.2 -135.9 -93.1 40.4 41.9 Bismuth oxide (Bi2O3) (ICSD 2374)
2331 (JSmol) -34.2 -42.2 -57.7 17.3 21.3 Bismuth sulfide (Bi2S3) (ICSD 89323)
2332 (JSmol) -805.6 -617.5 20.0 6.3 catena(tris(Guanidinium) trichloro-tris(oxalato-O,O')-di-bismuth(iii)) (CAHMAZ)
2333 (JSmol) -252.5 -531.0 20.4 58.0 tris(Guanidinium) tris(mu-2-bromo)-hexabromo-di-bismuth(iii) (ICUMUP)
2334 (JSmol) -167.0 -192.0 25.6 36.5 tris(Guanidinium) tris(mu-2-iodo)-hexaiodo-di-bismuth(iii) (LOFROO)
2335 (JSmol) -869.5 -1567.3 28.3 81.1 (mu-2-Dibismuthide)-diammine-bis(18-crown-6)-di-cesium ammonia solvate (SAJROL)
2336 (JSmol) -1779.7 -1728.3 11.4 21.3 Difluoro-tris(pentafluorophenyl)-bismuth bis(tris(pentafluorophenyl)-bismuth) (SETNOU)
2337 (JSmol) -667.0 -559.7 26.6 19.4 Potassium octapyridinium tris(hexachlorobismuthate(iii)) (BIPGAJ)