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 41 Gold-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 20.84 kcal/mol, for 7 solids
Average unsigned error in PM6 HoF: 39.49 kcal/mol, for 7 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
2152 (JSmol) 0.0 -40.3 -52.8 55.5 58.2 Gold (Au) (ICSD 52249)
2153 (JSmol) 15.3 -23.1 60.3 64.5 Gold(i) cyanide(AuCN)
2154 (JSmol) 74.4 29.4 32.2 75.1 bis((mu-2-Methylamido)-dimethyl-gold(iii)) (DEVLUL)
2155 (JSmol) 78.3 51.9 37.1 30.2 Tetramethylammonium auride (ICICAY)
2156 (JSmol) 94.6 69.1 22.5 33.8 Cyano-(methylisocyanide)-gold(i) (CYMIAU)
2157 (JSmol) 36.2 4.8 47.2 31.7 tetrakis((mu-2-Hydroxo)-dimethyl-gold) (DMAUHT)
2158 (JSmol) -46.7 -57.6 36.3 61.3 bis(mu-2-Acetato)-tetramethyl-di-gold(iii) (MIRFUP)
2159 (JSmol) -24.6 -41.1 14.7 19.3 Dimethyl-(acetylacetonato)-gold(iii) (XIRPAQ)
2160 (JSmol) -86.9 -59.9 -159.3 52.4 92.2 Gold(iii) fluoride (AuF3) (ICSD 16876)
2161 (JSmol) -362.8 -383.2 25.4 26.2 bis(Methyl isocyanide)-gold(i) hexafluorophosphate (LUVJIV)
2162 (JSmol) -8.3 -20.7 -90.7 34.1 64.0 Gold(i) chloride (AuCl) (ICSD 6052)
2163 (JSmol) 30.0 1.8 31.8 42.2 Chloro-(1,3-dimethylimidazol-2-ylidene)-gold(i) (FIBXIY)
2164 (JSmol) -54.4 -84.7 12.1 68.9 bis(Azacyclohexadienylidene)-gold(i) chloride dihydrate (WEKKIG)
2165 (JSmol) -174.5 -232.5 14.3 17.9 bis(mu-2-bis(Dimethylphosphino)methane-P,P')-di-gold(i) dichloride dihydrate (DUKREG01)
2166 (JSmol) -46.9 -60.1 18.1 47.7 bis(Thiourea)-gold(i) chloride (AFAWUZ)
2167 (JSmol) -84.4 -87.4 34.8 33.3 Dichloro-(1,2-ethanediamine)-gold(iii) nitrate (DUBNUK)
2168 (JSmol) -64.4 -33.9 15.2 26.5 Chloro-(bis(2-aminoethyl)amido)-gold(iii) perchlorate (CAEAUC)
2169 (JSmol) -28.1 19.4 -34.2 50.7 53.1 Gold(iii) trichloride (AuCl3) (ICSD 22146)
2170 (JSmol) -66.5 -51.2 15.4 18.7 Dichloro-(dihydroxy-di-2-pyridylmethane)-gold(iii) chloride (BATTOF)
2171 (JSmol) -60.9 -75.8 17.9 25.7 Guanidinium tetrachloro-gold(iii) (DILJIR)
2172 (JSmol) 107.3 79.3 34.0 26.5 2,2'-Bipyridyl potassium dicyano-gold(i) (PCAUPY)
2173 (JSmol) -209.7 -221.6 32.5 25.3 Dicycle 18-crown-6 potassium dicyano-gold (COXCUN)
2174 (JSmol) -323.7 -369.8 19.3 22.4 bis(15-Crown-5)-potassium bis(1,2-dicyanoethene-1,2-dithiolato-S,S')-gold(i) (CEBHAT)
2175 (JSmol) -338.6 -337.1 25.5 47.9 18-Crown-6 potassium dichloroaurate(i) (MUVTAY)
2176 (JSmol) -3.3 -1.6 -13.5 49.4 78.6 Gold(i) bromide (AuBr) (ICSD 200287)
2177 (JSmol) 21.0 27.8 37.3 22.9 Dimethylgold-bis(mu-2-bromo)-dibromo-gold (MEBRAU)
2178 (JSmol) -12.7 0.5 20.9 64.2 31.5 Gold(iii) tribromide (AuBr3) (ICSD 4069)
2179 (JSmol) -72.9 -68.6 39.5 19.0 Tribromo-(trimethylphosphine) gold (BRMPAU)
2180 (JSmol) -20.5 -6.8 48.0 18.6 Tribromo-dimethylsulfido-gold(iii) (GIGWEY)
2181 (JSmol) -136.4 -144.5 21.3 34.3 p-Phenylenediammonium tetrabromo-gold(iii) bromide monohydrate (GEVHAR)
2182 (JSmol) -144.5 -206.3 31.6 26.1 (18-Crown-6)-rubidium tetracyano-gold(iii) (DONYUA)
2183 (JSmol) -397.2 -374.7 17.4 29.1 (18-Crown-6)-rubidium tetrachloro-gold(iii) (DONYOU)
2184 (JSmol) 0.0 3.9 19.0 61.4 35.8 Gold(i) iodide (AuI) (ICSD 24619)
2185 (JSmol) 121.9 208.7 31.8 37.7 bis(bis(Ethylenedithio)-tetrathiafulvalene) di-iodo-gold(i) (DECCUJ02)
2186 (JSmol) -12.4 -60.0 24.9 32.6 Triiodo-trimethylphosphine-gold(iii) (ABANOH)
2187 (JSmol) 64.6 -7.6 38.0 51.9 Pyridinium tetrakis(iodo)-gold(iii) (UCILUO)
2188 (JSmol) 6.2 -33.8 19.4 41.1 Triethylsulfonium tetraiodoaurate (GEJQIV)
2189 (JSmol) -363.1 -479.8 47.8 72.8 Magnesium hydrogen fluoride tetrafluoroaurate hexafluoroaurate (MgHF(AuF4)(AuF6)) (ICSD 415872)
2190 (JSmol) -194.8 -194.1 30.2 24.7 Tetra-ammine-palladium(ii) tetrachloro-gold(iii) (KIYVUK)
2191 (JSmol) 30.4 -31.8 24.4 28.1 bis(mu-2-(Dimethyldimethylene-phosphoranyl-C,C))-iodomethyl-di-gold(ii) (BIBPIL)
2192 (JSmol) 50.0 -74.4 37.8 45.4 Bromo-dimethylsulfido-gold(i) (GIGWAU)