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 50 Antimony-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

(All solids - Periodic Table - Home - Accuracy - Manual)

Average unsigned error in PM7 HoF: 20.50 kcal/mol, for 8 solids
Average unsigned error in PM6-D3H4 HoF: 17.68 kcal/mol, for 8 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1604  (JSmol)              -592.3     -612.4       20.0   34.5   (Trifluoromethylsulfonic acid-O)-pentafluoro-antimony (SOVWEF)
  1605  (JSmol)              -264.4     -248.1       31.9   32.6   (mu-2-Pyrazine)-decafluoro-di-antimony (TUSBAK)
  1606  (JSmol)              -387.6     -383.5       34.2   37.2   1-ethyl-3-methylimidazolium hexafluoroantimonate (AQEYIE)
  1607  (JSmol)               -44.7      -47.6       19.2   27.5   2-Chloro-1,3-dithia-2-stibacyclopentane (CLSSBP10)
  1608  (JSmol)   -23.0       -83.3      -65.8       82.7   14.7   Aluminum antimonide (AlSb)
  1609  (JSmol)     0.0       -16.2      -24.5       19.3   35.0   Antimony (Sb) (ICSD 651499)
  1610  (JSmol)   -91.3       -95.8      -77.8       14.3   40.1   Antimony trichloride (SbCl3) (ICSD 8258)
  1611  (JSmol)  -218.8      -239.3     -219.5       27.6   52.5   Antimony(iii) fluoride (SbF3)
  1612  (JSmol)              -116.1      -91.4       19.5   19.0   Antimony(v) chloride (SbCl5)
  1613  (JSmol)              -118.3     -102.1       23.8   17.8   Antimony(v) pentachloride (SbCl5) (ICSD 250363)
  1614  (JSmol)              -494.5     -464.8       23.0   27.9   Lithium hexafluoroantimonate (LiSbF6) (ICSD 23924)
  1615  (JSmol)              -474.4     -599.8       13.2   64.9   Potassium hexafluoroantimonate (KSbF6) (ICSD 632)
  1616  (JSmol)              -450.7     -575.8       14.1   67.9   Sodium hexafluoroantimonate (NaSbF6) (ICSD 77919)
  1617  (JSmol)              -110.2      -75.8       26.4   34.7   Trichloro-(tetramethylthiourea)-antimony(iii) (BAHZUF)
  1618  (JSmol)              -475.5     -473.2       39.7   39.9   beta-Alaninium EDTA-antimonate(iii) (BAWQIZ)
  1619  (JSmol)              -484.4     -416.5       31.8   42.7   bis(Guanidinium) sulfato-trifluoro-antimony(iii) (BEYXAE)
  1620  (JSmol)              -405.5     -515.5       43.8   31.2   catena-(Butane-1,4-diammonium (mu-2-1-hydroxyethyldiphosphonato)-antimony(iii)) (AHEKED)
  1621  (JSmol)              -163.8      -91.9       24.5   20.3   catena-(tris(1,2,4-triazolium) (mu-2-chloro)-tetrachloroantimonate(iii) chloride)(AFEVEM)
  1622  (JSmol)                 9.0      -18.6       17.0   14.9   tris(1-Pyrrolidinecarbodithioato)-antimony(iii) (PYCTSB)
  1623  (JSmol)               -58.6      -89.5       19.1   18.2   tris(O-Methyl dithiocarbonato-S,S')-antimony(iii) (FEXLUP)
  1624  (JSmol)              -121.7     -119.5       14.0   13.4   Dibromo-dimethyl-acetylacetonato-antimony(v) (MBACSB10)
  1625  (JSmol)   -62.0       -67.8      -65.4       40.4   30.9   Antimony(iii) bromide (SbBr3)
  1626  (JSmol)               -84.9     -122.0       30.8   41.4   catena-(4-Aminopyridinium bis(mu-2-bromo)-dibromo-antimony(iii)) (ENIKIV)
  1627  (JSmol)               -48.2     -105.9       21.8   30.4   (4,4-bipyridinedi-ium) 4,4-bipyridinium hexabromo-antimony(iii) (DOSYAM)
  1628  (JSmol)              -456.2     -627.4       45.1   60.5   Rubidium hexafluoroantimonate (RbSbF6) (ICSD 408071)
  1629  (JSmol)              -309.5     -337.4       37.9   65.5   Silver hexafluoroantimonate (AgSbF6) (ICSD 411795)
  1630  (JSmol)             -1065.0    -1097.1       15.9   16.5   (Perfluoroisopropyl)oxonium (mu-2-fluoro)-bis(pentafluoro-antimonate) (GOBDEG)
  1631  (JSmol)              -471.5     -440.2       44.7   52.7   (mu-2-Oxo)-bis(difluoro-urea-antimony) (UROFSB10)
  1632  (JSmol)              -618.4     -539.3       37.1   35.3   Antimony sulfate (Sb2(SO4)3) (ICSD 618)
  1633  (JSmol)  -232.3      -203.3     -273.1       36.3   16.3   Antimony(v) pentoxide (Sb2O5) (ICSD 1422)
  1634  (JSmol)              -829.6     -861.8       31.3   45.3   Di-potassium bis(tartrato)-di-antimony trihydrate (DKSBTR)
  1635  (JSmol)               -51.0      -82.0       50.4   34.1   Stibnite (Sb2S3)
  1636  (JSmol)              -881.5     -913.8       21.9   16.0   bis((mu-2-Oxo)-(mu-2-trifluoroacetato-O,O')-trifluoro-antimony(v)) (OFAFSB01)
  1637  (JSmol)               -58.9      -49.3       12.3    9.7   bis(Dimethyldibromo-antimony)methane (CEHGAX)
  1638  (JSmol)             -1013.7     -987.3       15.1   15.1   Hexacarbonyl-ruthenium(ii) bis(hexafluoroantimonate(v)) (LARPAW)
  1639  (JSmol)  -338.8      -355.6     -338.5       38.6   13.8   Antimony(iii) trioxide (Sb4O6) (ICSD 16851)
  1640  (JSmol)              -830.3     -856.0       34.4   34.0   Hexamethyldistibonium bis(hexafluoroantimonate) sulfur dioxide (BOFPER)
  1641  (JSmol)             -1118.8     -886.9       27.0   34.0   tris(18-Crown-6 Diammine potassium) undeca-antimonide ammonia solvate (DELHAE)
  1661  (JSmol)              -456.7     -502.5       31.5   29.1   (15-Crown-5)-trichloro-tellurium hexachloro-antimony (KUHXOA)
  1662  (JSmol)              -503.9     -542.2       23.9   20.8   bis(Oxo)-dichloro-bis(18-crown-6)-di-tellurium(iv) bis(hexachloroantimonate) (LONVEP)
  1707  (JSmol)               -21.6      -37.1       37.0   20.1   Iodo-(ethane-1,2-dithiolato)-antimony (AFOFAD)
  1741  (JSmol)               -35.9      -55.4       28.2   11.3   catena(bis(N,N-Diethyldithiocarbamato)-iodo-antimony(iii)) iodine (ETCSBB)
  1768  (JSmol)               -20.4      -35.4       21.5   76.9   (1,4,7-Trithiacyclononane)-tri-iodo-antimony(iii) (JUYKUJ)
  1769  (JSmol)   -24.0       -13.1      -39.5       37.0   40.0   Antimony(iii) iodide (SbI3)
  1784  (JSmol)               -82.3      -55.1       30.1   43.0   bis(Pentamethylcyclopentadienyl)stibocenium tetraiodoaluminium (GOMMEA)
  1806  (JSmol)              -482.0     -288.5       58.4   78.3   Trifluoroxenon(IV) hexafluoroantimonate (XeF3SbF6) (ICSD 6034)
  1828  (JSmol)              -482.5     -561.1       35.6   62.0   Cesium EDTA-antimonate(iii) monohydrate (BAWGIP)
  1829  (JSmol)              -451.9     -583.6       35.5   51.1   Cesium hexafluoroantimonate (CsSbF6) (ICSD 201886)
  1882  (JSmol)              -515.9     -911.9       14.4   65.4   BaSbF5
  2326  (JSmol)              -505.8     -495.0       21.9   18.5   Chloro-(18-crown-6)-lead hexachloroantimony (HARBOR)