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 26 Indium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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Average unsigned error in PM7 HoF: 7.40 kcal/mol, for 5 solids
Average unsigned error in PM6-D3H4 HoF: 18.99 kcal/mol, for 5 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1556  (JSmol)              -492.0     -452.4       22.0   20.1   (18-Crown-6)-potassium bis(Chloro-(2,3,4,5-tetramethylphospholyl-P)-indium) (JEZDUN)
  1557  (JSmol)              -210.2     -166.6       11.9   21.1   (18-Crown-6)-potassium bis(pyridine)-tetrakis(isothiocyanato)-indium(iii) pyridine solvate (YUXXIY)
  1558  (JSmol)     0.0       -16.8       33.3       36.0   77.0   Indium (In) (ICSD 1711679)
  1559  (JSmol)              -130.7     -127.6       17.1   14.2   Indium trichloride (InCl3) (ICSD 1300752)
  1560  (JSmol)              -265.9     -227.4       62.2    7.1   Indium trifluoride (InF3) (ICSD 38306)
  1561  (JSmol)              -274.6     -234.6       18.5   16.3   Tetra-n-butylammonium tetrachloro-indium (BEFFOH)
  1562  (JSmol)             -1106.0    -1118.1       13.8   48.7   Tri-potassium bis(nitrilotriacetato)-indium(iii) pentahydrate (ZUFXAZ)
  1563  (JSmol)              -622.5     -592.6       16.3   24.5   catena-(Guanidinium bis(mu-2-sulfato-O,O')-diaqua-indium(iii)) (SISPOA)
  1564  (JSmol)              -643.5     -634.3       11.8   15.2   catena-(hexakis(mu-2-Oxalato)-hexa-aqua-tetra-indium tetradecahydrate) (BAPMIP)
  1565  (JSmol)              -444.3     -378.4       16.3   18.8   tetrakis(Dimethylammonium) hexachloro-indium(iii) chloride (FUVCAA)
  1566  (JSmol)              -512.0     -452.4       14.3    7.9   tris(Guanidinium) hexafluoro-indium(iii) (BUYFUW02)
  1567  (JSmol)             -1038.9    -1013.7       20.1   17.3   tris(Piperazinediium) bis(tris(pyridine-2,6-dicarboxylato-N,O,O')-indium(iii)) dodecahydrate (KEQGUJ)
  1568  (JSmol)               -28.9       71.9        7.5    6.5   tris(Tetraethylammonium) tris-(1,2-dicyanoethylene-1,2-dithiolato) indate(iii) (EACEIN)
  1569  (JSmol)   -14.0       -14.3      -20.9        0.5    7.4   Indium arsenide (InAs)
  1570  (JSmol)              -416.7     -419.1       38.2   45.4   Indium hexafluoroarsenate (InAsF6) (ICSD 417952)
  1571  (JSmol)               -16.4      -26.0       33.7   15.7   Dimethylindium bromide (DMINBR)
  1572  (JSmol)  -102.5       -98.7     -127.4       11.2   20.3   Indium tribromide (InBr3) (ICSD 65198)
  1573  (JSmol)               -38.9      -61.9       13.2   18.2   Tribromo-tris(pyridine)-indium(iii) pyridine solvate (BEHWEQ)
  1574  (JSmol)              -220.2     -207.6       10.7   13.6   Tetra-n-butylammonium tetrabromo-indium (BEFGEY)
  1575  (JSmol)              -829.9     -760.4       23.9   20.1   catena-(Di-rubidium (mu-10-dihydrogen tetraphosphatodiborate)-di-indium) (MEQXAI)
  1576  (JSmol)  -221.3      -228.6     -219.8        8.3    4.4   Indium(iii) oxide (In2O3) (ICSD 14388)
  1577  (JSmol)              -535.6     -331.3       27.0   18.4   catena-(Di-n-propylammonium tris(mu-3-sulfido)-heptakis(mu-2-sulfido)-mercapto-hexa-indium) (JIWQUB)
  1708  (JSmol)               -46.7      -66.5       28.4   20.4   bis(mu-2-Tellurido)-tetrakis(1,2-diaminoethane-N,N')-di-indium(iii) bis(iodide) (BOKLET)
  1767  (JSmol)   -56.9       -65.8      -85.3       42.5   48.2   Indium triiodide (InI3) (ICSD 1251069)
  1783  (JSmol)              -196.4     -153.1        9.0   19.2   Tetra-n-butylammonium tetraiodo-indate(iii) (AHOMIT)
  1827  (JSmol)               -39.5      -16.3       53.5   51.4   Cesium tetramethylindate (CMEIND)