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 38 Tellurium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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Average unsigned error in PM7 HoF: 20.93 kcal/mol, for 6 solids
Average unsigned error in PM6-D3H4 HoF: 142.39 kcal/mol, for 6 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1642  (JSmol)              -305.8        -.-       42.9    -.-   Disodium tellurate (Na2TeO4) (ICSD 1492)
  1643  (JSmol)              -430.9     -413.8       26.9   27.7   Hexamethylpiperidinium heptafluorotellurate (ROLSOA)
  1644  (JSmol)              -230.5     -276.0        8.8   11.1   Telluric acid (Te(OH)6)) (ICSD 2879)
  1645  (JSmol)              -643.0     -686.0       25.7   27.4   Telluric acid bis(glycine) monohydrate (BINFAF10)
  1646  (JSmol)     0.0        -9.7      -23.2       27.7   49.8   Tellurium (Te) (ICSD 96502)
  1647  (JSmol)              -111.8     -119.9       17.9   23.8   Tellurium dioxide (TeO2) (ICSD 62897)
  1648  (JSmol)   -78.1      -139.2      -83.2       59.6   23.3   Tellurium(iv) tetrachloride (TeCl4) (ICSD 411157)
  1649  (JSmol)              -359.4     -358.7       62.8   59.1   Tellurium(iv) tetrafluoride (TeF4) (ICSD 85452)
  1650  (JSmol)              -304.1     -280.3       40.9   14.1   Tellurium(vi) hexafluoride (TeF6) (ICSD 67609)
  1651  (JSmol)                15.4        3.8       32.6   23.9   bis(Tetramethylammonium) di-tellurium (LAXTAF)
  1652  (JSmol)              -233.4     -232.3       26.0   23.9   bis(Trimethylammonium) hexachloro-tellurium(iv) (BEJSAK)
  1653  (JSmol)              -204.2        -.-       29.9    -.-   catena-(hexakis(mu-2-Methanolato)-di-sodium ditelluride) (ZOMWON)
  1654  (JSmol)              -534.0     -555.3       29.6   32.7   tetrakis(Imidazolidine-2-thione)-tellurium(ii) hexafluorosilicate (QAMCAJ)
  1655  (JSmol)              -103.8      -95.8       23.5   25.3   tetrakis(Tetraethylammonium) bis(pentasulfido)tellurate(ii) bis(heptasulfido)tellurate(ii) (CALYET)
  1656  (JSmol)              -308.2     -346.3       45.4   42.7   tetrakis(Thiourea-S)-tellurium(ii) bis(hydrogen difluoride) (ZZZMJK02)
  1657  (JSmol)               -15.5     -198.1        5.2   41.4   Germanium telluride (GeTe) (cubic) (ICSD 600823)
  1658  (JSmol)               -15.9     -189.8       10.2   27.4   Germanium telluride (GeTe) (hexagonal) (ICSD 56041)
  1659  (JSmol)   -45.5       -83.0     -126.7       49.7   57.8   Tellurium(iv) tetrabromide) (TeBr4) (ICSD 1600105)
  1660  (JSmol)   -22.1       -22.1     -463.5        0.0   48.7   Cadmium telluride (CdTe)
  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)
  1663  (JSmol)              -634.5     -638.7       30.5   51.0   Tetrapyridinium bis((mu-2-oxo)-trifluorotellurate(iv)) bis(pentafluorotellurate(iv)) (WAVZID)
  1664  (JSmol)              -536.8     -509.0       22.9   11.9   catena(Tetraethoxyphosphonium nonachloro-di-tellurium(iv)) (JOJNIF)
  1665  (JSmol)                 9.2      -39.6       32.3   33.9   catena-(N-Hexamethylethylenediamine tetrakis(mu-2-tellurium)) (VEHMEA)
  1666  (JSmol)              -267.0     -147.4       29.4   23.4   bis(Dimethyl(phenyl)telluronium) hexachlorotellurate (CIFVET)
  1667  (JSmol)             -1246.0    -2369.8       23.3   78.7   Potassium bis((18-crown-6)-potassium) tritellurido-gallium acetonitrile solvate (SURDAK)
  1668  (JSmol)             -1240.8    -1191.3       17.1   20.8   Tetramethylammonium tetrakis(pentafluorotelluryloxy)borate (CIGFEE)
  1669  (JSmol)                72.6       26.5       48.6   32.4   Tetramethylnaphthobisditellurole carbon disulfide solvate (NUGSEN01)
  1670  (JSmol)              -140.1     -209.4       26.0   37.3   bis(Tetra-n-butylammonium) pentatelluride (CAHJOK)
  1671  (JSmol)             -1543.8    -1989.5       33.6   30.3   Tellurium phosphate (Te8O10(PO4)4) (ICSD 100151)
  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)
  1785  (JSmol)               -17.9      -50.0        9.1   46.6   Tellurium(iv) tetraiodide (TeI4) (ICSD 79)
  1786  (JSmol)              -117.8     -101.0        9.2   16.4   bis(Tetraethylammonium) tetraiodo-tellurate(ii) (DAMFIG)
  1794  (JSmol)                -3.8      -85.7        6.4   33.1   bis(Trimethylammonium) hexaiodo-tellurium(iv) (DIYGOH)
  2279  (JSmol)   -10.0        -5.9     -296.0        1.3   98.8   Coloradoite (HgTe)
  2311  (JSmol)              -445.3     -606.8       25.5   35.2   bis(2,2,2-Crypt-potassium) dithallium-ditellurium ethylenediamine solvate (BAKYIV)
  2312  (JSmol)             -1272.3    -1798.7       33.6   34.7   bis(Mesitylene)-thallium tetrateflate-boron (FIVCOC)
  2336  (JSmol)   -16.9        -3.7      -34.3       25.7   62.9   Lead telluride (PbTe) (ICSD 648616)