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 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: 19.04 kcal/mol, for 7 solids
Average unsigned error in PM6-D3H4 HoF: 41.92 kcal/mol, for 7 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  2220  (JSmol)              -394.1     -380.4       20.2   29.3   (18-Crown-6)-rubidium tetrachloro-gold(iii) (DONYOU)
  2221  (JSmol)              -148.8     -212.7       32.9   28.2   (18-Crown-6)-rubidium tetracyano-gold(iii) (DONYUA)
  2222  (JSmol)              -342.6     -338.6       34.4   48.7   18-Crown-6 potassium dichloroaurate(i) (MUVTAY)
  2223  (JSmol)               109.4       65.4       35.3   26.3   2,2'-Bipyridyl potassium dicyano-gold(i) (PCAUPY)
  2224  (JSmol)                29.6       -3.4       32.2   40.2   Chloro-(1,3-dimethylimidazol-2-ylidene)-gold(i) (FIBXIY)
  2225  (JSmol)               -72.8      -64.3       19.2   32.5   Chloro-(bis(2-aminoethyl)amido)-gold(iii) perchlorate (CAEAUC)
  2226  (JSmol)                93.9       64.9       23.9   51.6   Cyano-(methylisocyanide)-gold(i) (CYMIAU)
  2227  (JSmol)               -83.1     -121.0       34.9   37.4   Dichloro-(1,2-ethanediamine)-gold(iii) nitrate (DUBNUK)
  2228  (JSmol)               -64.4      -71.5       18.9   19.3   Dichloro-(dihydroxy-di-2-pyridylmethane)-gold(iii) chloride (BATTOF)
  2229  (JSmol)              -217.0     -221.1       19.1   29.1   Dicycle 18-crown-6 potassium dicyano-gold (COXCUN)
  2230  (JSmol)               -24.9      -33.6       18.4   23.3   Dimethyl-(acetylacetonato)-gold(iii) (XIRPAQ)
  2231  (JSmol)                17.9       24.0       47.9   23.9   Dimethylgold-bis(mu-2-bromo)-dibromo-gold (MEBRAU)
  2232  (JSmol)     0.0       -40.3      -58.3       55.4   57.4   Gold (Au) (ICSD 52249)
  2233  (JSmol)    -3.3        -1.7      -18.1       31.8   86.6   Gold(i) bromide (AuBr) (ICSD 200287)
  2234  (JSmol)    -8.3       -20.3      -96.7       34.1   64.6   Gold(i) chloride (AuCl) (ICSD 6052)
  2235  (JSmol)                15.2       57.7       60.3   38.3   Gold(i) cyanide(AuCN)
  2236  (JSmol)   -86.9       -69.0     -169.8       63.4   92.5   Gold(iii) fluoride (AuF3) (ICSD 16876)
  2237  (JSmol)   -12.7        -0.7       11.0       64.8   31.5   Gold(iii) tribromide (AuBr3) (ICSD 4069)
  2238  (JSmol)   -28.1        20.6      -40.3       19.6   52.9   Gold(iii) trichloride (AuCl3) (ICSD 22146)
  2239  (JSmol)               -62.7      -80.6       20.0   26.6   Guanidinium tetrachloro-gold(iii) (DILJIR)
  2240  (JSmol)                79.8       59.3       49.3   32.6   Tetramethylammonium auride (ICICAY)
  2241  (JSmol)               -72.6      -67.5       25.1   19.9   Tribromo-(trimethylphosphine) gold (BRMPAU)
  2242  (JSmol)               -21.2       -5.9       43.4   19.1   Tribromo-dimethylsulfido-gold(iii) (GIGWEY)
  2243  (JSmol)                74.7       60.3       32.9   75.1   bis((mu-2-Methylamido)-dimethyl-gold(iii)) (DEVLUL)
  2244  (JSmol)              -329.4     -387.5       21.2   21.0   bis(15-Crown-5)-potassium bis(1,2-dicyanoethene-1,2-dithiolato-S,S')-gold(i) (CEBHAT)
  2245  (JSmol)               -57.3      -94.3       13.0   70.6   bis(Azacyclohexadienylidene)-gold(i) chloride dihydrate (WEKKIG)
  2246  (JSmol)              -361.0     -403.7       24.7   52.8   bis(Methyl isocyanide)-gold(i) hexafluorophosphate (LUVJIV)
  2247  (JSmol)               -50.8      -82.9       18.7   47.8   bis(Thiourea)-gold(i) chloride (AFAWUZ)
  2248  (JSmol)               -47.9      -35.6       28.0   66.6   bis(mu-2-Acetato)-tetramethyl-di-gold(iii) (MIRFUP)
  2249  (JSmol)              -169.4     -216.6       14.0   17.4   bis(mu-2-bis(Dimethylphosphino)methane-P,P')-di-gold(i) dichloride dihydrate (DUKREG01)
  2250  (JSmol)              -130.9     -156.8       23.3   38.5   p-Phenylenediammonium tetrabromo-gold(iii) bromide monohydrate (GEVHAR)
  2251  (JSmol)                34.9        7.7       49.8   31.1   tetrakis((mu-2-Hydroxo)-dimethyl-gold) (DMAUHT)
  2252  (JSmol)     0.0        -0.7       13.2       62.7   44.8   Gold(i) iodide (AuI) (ICSD 24619)
  2253  (JSmol)               104.1      174.2       43.2   38.9   bis(bis(Ethylenedithio)-tetrathiafulvalene) di-iodo-gold(i) (DECCUJ02)
  2254  (JSmol)               -13.7      -62.7       24.3   34.3   Triiodo-trimethylphosphine-gold(iii) (ABANOH)
  2255  (JSmol)                61.7      -22.1       48.8   51.9   Pyridinium tetrakis(iodo)-gold(iii) (UCILUO)
  2256  (JSmol)                 9.1      -28.9       18.5   41.6   Triethylsulfonium tetraiodoaurate (GEJQIV)
  2257  (JSmol)              -370.1     -509.6       46.4   76.6   Magnesium hydrogen fluoride tetrafluoroaurate hexafluoroaurate (MgHF(AuF4)(AuF6)) (ICSD 415872)
  2258  (JSmol)              -194.3     -204.9       30.6   35.3   Tetra-ammine-palladium(ii) tetrachloro-gold(iii) (KIYVUK)
  2259  (JSmol)                17.9      -19.3       40.4   27.7   bis(mu-2-(Dimethyldimethylene-phosphoranyl-C,C))-iodomethyl-di-gold(ii) (BIBPIL)
  2260  (JSmol)                43.2      -84.2       33.5   48.3   Bromo-dimethylsulfido-gold(i) (GIGWAU)