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 41 Gold-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 19.10 kcal/mol, for 7 solids
Average unsigned error in PM6-D3H4 HoF: 41.91 kcal/mol, for 7 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
2228 (JSmol) -399.4 -380.4 20.2 29.2 (18-Crown-6)-rubidium tetrachloro-gold(iii) (DONYOU)
2229 (JSmol) -154.0 -213.1 32.9 29.6 (18-Crown-6)-rubidium tetracyano-gold(iii) (DONYUA)
2230 (JSmol) -344.1 -338.6 34.4 48.9 18-Crown-6 potassium dichloroaurate(i) (MUVTAY)
2231 (JSmol) 104.9 65.4 35.9 26.3 2,2'-Bipyridyl potassium dicyano-gold(i) (PCAUPY)
2232 (JSmol) 29.5 -3.9 32.2 42.6 Chloro-(1,3-dimethylimidazol-2-ylidene)-gold(i) (FIBXIY)
2233 (JSmol) -74.7 -64.2 19.3 32.5 Chloro-(bis(2-aminoethyl)amido)-gold(iii) perchlorate (CAEAUC)
2234 (JSmol) 94.1 64.8 23.9 48.6 Cyano-(methylisocyanide)-gold(i) (CYMIAU)
2235 (JSmol) -86.0 -128.1 34.9 41.1 Dichloro-(1,2-ethanediamine)-gold(iii) nitrate (DUBNUK)
2236 (JSmol) -72.5 -71.8 18.9 20.3 Dichloro-(dihydroxy-di-2-pyridylmethane)-gold(iii) chloride (BATTOF)
2237 (JSmol) -216.7 -223.3 19.2 33.0 Dicycle 18-crown-6 potassium dicyano-gold (COXCUN)
2238 (JSmol) -25.3 -33.7 20.9 22.7 Dimethyl-(acetylacetonato)-gold(iii) (XIRPAQ)
2239 (JSmol) 17.9 23.4 48.0 24.7 Dimethylgold-bis(mu-2-bromo)-dibromo-gold (MEBRAU)
2240 (JSmol) 0.0 -40.3 -58.3 55.3 57.5 Gold (Au) (ICSD 52249)
2241 (JSmol) -3.3 -1.7 -18.1 31.8 86.6 Gold(i) bromide (AuBr) (ICSD 200287)
2242 (JSmol) -8.3 -20.4 -96.7 34.1 64.6 Gold(i) chloride (AuCl) (ICSD 6052)
2243 (JSmol) 15.2 26.6 60.3 60.4 Gold(i) cyanide(AuCN)
2244 (JSmol) -86.9 -69.1 -169.7 63.4 92.4 Gold(iii) fluoride (AuF3) (ICSD 16876)
2245 (JSmol) -12.7 -0.6 11.0 65.0 31.5 Gold(iii) tribromide (AuBr3) (ICSD 4069)
2246 (JSmol) -28.1 20.5 -40.3 19.5 52.9 Gold(iii) trichloride (AuCl3) (ICSD 22146)
2247 (JSmol) -64.6 -85.0 20.0 26.7 Guanidinium tetrachloro-gold(iii) (DILJIR)
2248 (JSmol) 79.6 59.1 49.3 32.9 Tetramethylammonium auride (ICICAY)
2249 (JSmol) -73.4 -67.5 26.4 19.8 Tribromo-(trimethylphosphine) gold (BRMPAU)
2250 (JSmol) -22.1 -6.0 43.4 18.8 Tribromo-dimethylsulfido-gold(iii) (GIGWEY)
2251 (JSmol) 74.5 59.6 33.1 75.9 bis((mu-2-Methylamido)-dimethyl-gold(iii)) (DEVLUL)
2252 (JSmol) -330.1 -388.2 21.2 21.0 bis(15-Crown-5)-potassium bis(1,2-dicyanoethene-1,2-dithiolato-S,S')-gold(i) (CEBHAT)
2253 (JSmol) -56.7 -94.2 12.9 70.4 bis(Azacyclohexadienylidene)-gold(i) chloride dihydrate (WEKKIG)
2254 (JSmol) -361.7 -403.7 24.7 52.8 bis(Methyl isocyanide)-gold(i) hexafluorophosphate (LUVJIV)
2255 (JSmol) -49.5 -93.6 18.9 50.0 bis(Thiourea)-gold(i) chloride (AFAWUZ)
2256 (JSmol) -48.1 -35.6 28.0 66.6 bis(mu-2-Acetato)-tetramethyl-di-gold(iii) (MIRFUP)
2257 (JSmol) -174.4 -216.5 14.0 17.4 bis(mu-2-bis(Dimethylphosphino)methane-P,P')-di-gold(i) dichloride dihydrate (DUKREG01)
2258 (JSmol) -137.0 -144.8 23.4 37.0 p-Phenylenediammonium tetrabromo-gold(iii) bromide monohydrate (GEVHAR)
2259 (JSmol) 34.9 7.7 49.8 31.2 tetrakis((mu-2-Hydroxo)-dimethyl-gold) (DMAUHT)
2260 (JSmol) 0.0 -1.2 13.2 62.8 44.7 Gold(i) iodide (AuI) (ICSD 24619)
2261 (JSmol) 103.9 174.2 43.2 38.9 bis(bis(Ethylenedithio)-tetrathiafulvalene) di-iodo-gold(i) (DECCUJ02)
2262 (JSmol) -13.6 -62.7 24.3 34.3 Triiodo-trimethylphosphine-gold(iii) (ABANOH)
2263 (JSmol) 60.1 -22.1 49.1 51.9 Pyridinium tetrakis(iodo)-gold(iii) (UCILUO)
2264 (JSmol) 6.0 -29.0 18.7 41.3 Triethylsulfonium tetraiodoaurate (GEJQIV)
2265 (JSmol) -388.0 -509.5 54.8 76.6 Magnesium hydrogen fluoride tetrafluoroaurate hexafluoroaurate (MgHF(AuF4)(AuF6)) (ICSD 415872)
2266 (JSmol) -191.6 -215.7 30.6 42.4 Tetra-ammine-palladium(ii) tetrachloro-gold(iii) (KIYVUK)
2267 (JSmol) 17.8 -20.1 40.4 28.6 bis(mu-2-(Dimethyldimethylene-phosphoranyl-C,C))-iodomethyl-di-gold(ii) (BIBPIL)
2268 (JSmol) 43.2 -84.5 33.6 48.3 Bromo-dimethylsulfido-gold(i) (GIGWAU)