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 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: 19.23 kcal/mol, for 10 solids
Average unsigned error in PM6-D3H4 HoF: 21.90 kcal/mol, for 10 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
2376 (JSmol) 0.0 -36.8 -21.5 44.4 61.1 Bismuth (Bi) (ICSD 52724) cubic
2377 (JSmol) 0.0 -33.9 -19.6 32.2 47.7 Bismuth (Bi) (ICSD 64703) hexagonal
2378 (JSmol) -87.7 -89.9 -115.7 59.6 76.0 Bismuth oxide bromide (BiOBr) (ICSD 61225)
2379 (JSmol) -87.7 -76.9 -53.0 23.3 46.9 Bismuth oxychloride (BiOCl) (ICSD 74502)
2380 (JSmol) -254.3 -184.7 78.0 65.1 Bismuth pentafluoride (BiF5) (ICSD 25023)
2381 (JSmol) -66.0 -58.5 -76.8 21.6 77.4 Bismuth tribromide (BiBr3) (ICSD 100294)
2382 (JSmol) -90.6 -111.5 -90.1 57.9 60.7 Bismuth trichloride (BiCl3) (ICSD 1250429)
2383 (JSmol) -215.0 -204.3 45.4 36.8 Bismuth trifluoride (BiF3) (ICSD 9015)
2384 (JSmol) -36.1 -27.3 -52.4 27.8 32.0 Bismuth triiodide (BiI3) (ICSD 78791)
2385 (JSmol) -577.5 -841.6 6.9 50.4 Dipotassium (pentaformato-O,O')-bismuth (CAVZUU)
2386 (JSmol) -278.4 -223.3 66.9 87.4 Lithium hexafluorobismuthate (LiBiF6) (ICSD 15119)
2387 (JSmol) -399.3 -374.1 19.0 11.7 Nitrato-pentakis(thiourea)-bismuth(iii) dinitrate monohydrate (CELJIM)
2388 (JSmol) -1509.6 -1455.2 28.5 18.9 Nona-aqua-bismuth(iii) tris(triflate) (ZEZTUT)
2389 (JSmol) -899.6 -932.9 17.0 26.9 Potassium 18-crown-6 tris(perfluorophenylthiolato)-isothiocyanato-bismuth(iii) (YULBEM)
2390 (JSmol) -363.2 -615.7 49.3 72.8 Potassium hexafluorobismuthate (KBiF6) (ICSD 25024)
2391 (JSmol) -508.2 -656.7 79.4 73.3 Rubidium hexafluorobismuthate (RbBiF6) (ICSD 15121)
2392 (JSmol) -411.4 -741.7 72.9 78.8 Sodium hexafluorobismuthate (NaBiF6) (ICSD 15120)
2393 (JSmol) -20.7 -31.8 25.2 27.9 bis((mu-2-Bromo)-2,2'-bipyridine-dibromo-bismuth(iii)) acetonitrile solvate (PURQAU)
2394 (JSmol) -357.4 -292.5 77.1 76.0 bis(Dichloro-(18-crown-6)-bismuth(iii)) bis(mu-2-chloro)-bis(trichloro-bismuth(iii)) (KAMWOK)
2395 (JSmol) -338.0 -415.0 28.1 43.0 bis(Ethylenediammonium) hexabromo-bismuth(iii) bromide monohydrate (YINDUV)
2396 (JSmol) 515.2 519.8 20.9 22.1 bis(Phthalocyaninato)-bismuth(iii) dichloromethane solvate (ZUWDAW)
2397 (JSmol) -197.4 -184.7 19.5 23.6 catena-((18-Crown-6)-dibromo-bismuth(iii) bis(mu-2-bromo)-dibromo-bismuth(iii)) (KOZMAN)
2398 (JSmol) -280.1 -230.1 34.7 28.7 catena-(Pentamethylenediammonium (mu-2-chloro)-tetrachloro-bismuth(iii)) (ACIKED)
2399 (JSmol) -586.2 -931.9 19.5 64.3 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)
2400 (JSmol) -409.7 -400.8 17.9 29.5 catena-(bis(Ammonium 18-crown-6 (mu2-chloro)-dichloro-(mu-2-thiocyanato-S,N)-bismuth)) (VEJREH)
2401 (JSmol) -918.9 -910.2 23.7 31.4 catena-(tris(1,2-ethanediaminium) bis(mu-2-sulfato)-bis(mu-2-sulfato)-bis(sulfato-diaqua-di-bismuth tetrahydrate (LOHDES)
2402 (JSmol) 39.7 37.2 16.5 18.2 mer-Tri-iodo-tripyridyl-bismuth(iii) pyridine solvate (BIMCUV)
2403 (JSmol) -139.6 -118.1 21.6 17.2 tetrakis(2,2'-Bipyridinium) tetrakis((mu-2-chloro)-tetrachloro-bismuthate(iii)) (PURLOD01)
2404 (JSmol) -262.0 -265.9 15.1 16.6 tris(Diethylammonium) hexabromo-bismuth(iii) (DEJLUZ)
2405 (JSmol) -341.9 -667.5 79.6 74.7 Cesium hexafluorobismuthate (CsBiF6) (ICSD 15122)
2406 (JSmol) -137.2 -135.8 -95.9 40.5 42.1 Bismuth oxide (Bi2O3) (ICSD 2374)
2407 (JSmol) -34.2 -42.2 -69.8 17.5 23.6 Bismuth sulfide (Bi2S3) (ICSD 89323)
2408 (JSmol) -813.0 -673.2 21.6 7.9 catena(tris(Guanidinium) trichloro-tris(oxalato-O,O')-di-bismuth(iii)) (CAHMAZ)
2409 (JSmol) -273.7 -577.2 25.8 60.0 tris(Guanidinium) tris(mu-2-bromo)-hexabromo-di-bismuth(iii) (ICUMUP)
2410 (JSmol) -182.5 -215.0 38.6 38.3 tris(Guanidinium) tris(mu-2-iodo)-hexaiodo-di-bismuth(iii) (LOFROO)
2411 (JSmol) -880.7 -1529.4 30.1 81.3 (mu-2-Dibismuthide)-diammine-bis(18-crown-6)-di-cesium ammonia solvate (SAJROL)
2412 (JSmol) -1796.2 -1790.7 29.4 20.0 Difluoro-tris(pentafluorophenyl)-bismuth bis(tris(pentafluorophenyl)-bismuth) (SETNOU)
2413 (JSmol) -661.3 -659.5 30.6 20.4 Potassium octapyridinium tris(hexachlorobismuthate(iii)) (BIPGAJ)