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 38 Tellurium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 21.38 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
1649 (JSmol) -305.8 -.- 42.8 -.- Disodium tellurate (Na2TeO4) (ICSD 1492)
1650 (JSmol) -433.0 -413.9 26.9 27.8 Hexamethylpiperidinium heptafluorotellurate (ROLSOA)
1651 (JSmol) -230.3 -275.8 13.0 11.9 Telluric acid (Te(OH)6)) (ICSD 2879)
1652 (JSmol) -652.5 -687.6 26.7 27.6 Telluric acid bis(glycine) monohydrate (BINFAF10)
1653 (JSmol) 0.0 -9.7 -23.2 27.7 49.8 Tellurium (Te) (ICSD 96502)
1654 (JSmol) -112.6 -119.9 16.5 23.8 Tellurium dioxide (TeO2) (ICSD 62897)
1655 (JSmol) -78.1 -83.2 59.6 23.3 Tellurium(iv) tetrachloride (TeCl4) (ICSD 411157)
1656 (JSmol) -360.5 -358.7 63.3 59.1 Tellurium(iv) tetrafluoride (TeF4) (ICSD 85452)
1657 (JSmol) -302.7 -280.3 41.0 14.2 Tellurium(vi) hexafluoride (TeF6) (ICSD 67609)
1658 (JSmol) 15.4 3.8 32.6 24.0 bis(Tetramethylammonium) di-tellurium (LAXTAF)
1659 (JSmol) -232.9 -232.2 26.0 23.9 bis(Trimethylammonium) hexachloro-tellurium(iv) (BEJSAK)
1660 (JSmol) -205.9 -.- 29.9 -.- catena-(hexakis(mu-2-Methanolato)-di-sodium ditelluride) (ZOMWON)
1661 (JSmol) -533.8 -554.2 30.4 32.7 tetrakis(Imidazolidine-2-thione)-tellurium(ii) hexafluorosilicate (QAMCAJ)
1662 (JSmol) -103.7 -95.9 23.8 25.7 tetrakis(Tetraethylammonium) bis(pentasulfido)tellurate(ii) bis(heptasulfido)tellurate(ii) (CALYET)
1663 (JSmol) -313.3 -346.0 45.5 42.9 tetrakis(Thiourea-S)-tellurium(ii) bis(hydrogen difluoride) (ZZZMJK02)
1664 (JSmol) -15.3 -198.1 5.2 41.4 Germanium telluride (GeTe) (cubic) (ICSD 600823)
1665 (JSmol) -15.7 -189.8 10.2 27.4 Germanium telluride (GeTe) (hexagonal) (ICSD 56041)
1666 (JSmol) -45.5 -84.5 -126.7 49.6 57.8 Tellurium(iv) tetrabromide) (TeBr4) (ICSD 1600105)
1667 (JSmol) -22.1 -22.1 -463.5 0.0 48.7 Cadmium telluride (CdTe)
1668 (JSmol) -456.5 -502.5 31.5 29.2 (15-Crown-5)-trichloro-tellurium hexachloro-antimony (KUHXOA)
1669 (JSmol) -503.3 -542.3 23.9 20.8 bis(Oxo)-dichloro-bis(18-crown-6)-di-tellurium(iv) bis(hexachloroantimonate) (LONVEP)
1670 (JSmol) -640.0 -639.2 30.6 51.1 Tetrapyridinium bis((mu-2-oxo)-trifluorotellurate(iv)) bis(pentafluorotellurate(iv)) (WAVZID)
1671 (JSmol) -536.7 -509.0 22.8 11.8 catena(Tetraethoxyphosphonium nonachloro-di-tellurium(iv)) (JOJNIF)
1672 (JSmol) 6.8 -39.6 33.8 34.0 catena-(N-Hexamethylethylenediamine tetrakis(mu-2-tellurium)) (VEHMEA)
1673 (JSmol) -271.8 -147.4 29.4 23.4 bis(Dimethyl(phenyl)telluronium) hexachlorotellurate (CIFVET)
1674 (JSmol) -1246.1 -2371.1 23.4 78.8 Potassium bis((18-crown-6)-potassium) tritellurido-gallium acetonitrile solvate (SURDAK)
1675 (JSmol) -1263.5 -1191.3 45.8 20.8 Tetramethylammonium tetrakis(pentafluorotelluryloxy)borate (CIGFEE)
1676 (JSmol) 71.1 25.9 48.7 32.8 Tetramethylnaphthobisditellurole carbon disulfide solvate (NUGSEN01)
1677 (JSmol) -139.9 -211.0 26.0 39.2 bis(Tetra-n-butylammonium) pentatelluride (CAHJOK)
1678 (JSmol) -1543.8 -1989.5 33.6 30.3 Tellurium phosphate (Te8O10(PO4)4) (ICSD 100151)
1715 (JSmol) -48.1 -66.2 28.5 20.7 bis(mu-2-Tellurido)-tetrakis(1,2-diaminoethane-N,N')-di-indium(iii) bis(iodide) (BOKLET)
1792 (JSmol) -17.8 -50.0 8.7 46.6 Tellurium(iv) tetraiodide (TeI4) (ICSD 79)
1793 (JSmol) -119.0 -101.3 9.2 16.5 bis(Tetraethylammonium) tetraiodo-tellurate(ii) (DAMFIG)
1801 (JSmol) -3.7 -85.9 6.5 33.2 bis(Trimethylammonium) hexaiodo-tellurium(iv) (DIYGOH)
2287 (JSmol) -10.0 -5.9 -296.0 1.3 98.8 Coloradoite (HgTe)
2319 (JSmol) -444.9 -606.9 25.5 35.4 bis(2,2,2-Crypt-potassium) dithallium-ditellurium ethylenediamine solvate (BAKYIV)
2320 (JSmol) -2889.4 -1799.2 55.2 34.9 bis(Mesitylene)-thallium tetrateflate-boron (FIVCOC)
2344 (JSmol) -16.9 -3.4 -34.3 25.7 62.9 Lead telluride (PbTe) (ICSD 648616)