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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 18.60 kcal/mol, for 6 solids
Average unsigned error in PM6 HoF: 138.16 kcal/mol, for 6 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1576 (JSmol) 0.0 -9.7 -21.4 27.7 50.1 Tellurium (Te) (ICSD 96502)
1577 (JSmol) 14.2 -5.6 29.5 21.7 bis(Tetramethylammonium) di-tellurium (LAXTAF)
1578 (JSmol) -103.6 -116.5 3.8 28.1 Tellurium dioxide (TeO2) (ICSD 62897)
1579 (JSmol) -225.3 -244.0 7.6 10.7 Telluric acid (Te(OH)6)) (ICSD 2879)
1580 (JSmol) -648.9 -619.1 23.3 26.5 Telluric acid bis(glycine) monohydrate (BINFAF10)
1581 (JSmol) -348.8 -354.2 47.5 59.1 Tellurium(iv) tetrafluoride (TeF4) (ICSD 85452)
1582 (JSmol) -301.8 -275.0 29.2 10.8 Tellurium(vi) hexafluoride (TeF6) (ICSD 67609)
1583 (JSmol) -431.0 -436.7 29.9 27.6 Hexamethylpiperidinium heptafluorotellurate (ROLSOA)
1584 (JSmol) -205.8 -7208.2 29.9 73.3 catena-(hexakis(mu-2-Methanolato)-di-sodium ditelluride) (ZOMWON)
1585 (JSmol) -277.0 -.- 27.5 -.- Disodium tellurate (Na2TeO4) (ICSD 1492)
1586 (JSmol) -234.6 -317.3 26.2 43.5 tetrakis(Thiourea-S)-tellurium(ii) bis(hydrogen difluoride) (ZZZMJK02)
1587 (JSmol) -529.8 -535.4 28.6 32.2 tetrakis(Imidazolidine-2-thione)-tellurium(ii) hexafluorosilicate (QAMCAJ)
1588 (JSmol) -121.9 -107.9 29.5 23.8 tetrakis(Tetraethylammonium) bis(pentasulfido)tellurate(ii) bis(heptasulfido)tellurate(ii) (CALYET)
1589 (JSmol) -78.1 -76.5 48.9 23.0 Tellurium(iv) tetrachloride (TeCl4) (ICSD 411157)
1590 (JSmol) -238.8 -235.0 23.3 23.6 bis(Trimethylammonium) hexachloro-tellurium(iv) (BEJSAK)
1591 (JSmol) -13.7 -195.2 1.9 41.4 Germanium telluride (GeTe) (cubic) (ICSD 600823)
1592 (JSmol) -14.1 -187.1 9.3 27.1 Germanium telluride (GeTe) (hexagonal) (ICSD 56041)
1593 (JSmol) -45.5 -73.2 -120.4 29.0 57.8 Tellurium(iv) tetrabromide) (TeBr4) (ICSD 1600105)
1594 (JSmol) -22.1 -22.1 -457.7 0.0 48.9 Cadmium telluride (CdTe)
1595 (JSmol) -499.2 -516.2 17.8 20.5 bis(Oxo)-dichloro-bis(18-crown-6)-di-tellurium(iv) bis(hexachloroantimonate) (LONVEP)
1596 (JSmol) -452.4 -480.7 31.6 28.4 (15-Crown-5)-trichloro-tellurium hexachloro-antimony (KUHXOA)
1597 (JSmol) 14.1 -46.7 27.5 32.6 catena-(N-Hexamethylethylenediamine tetrakis(mu-2-tellurium)) (VEHMEA)
1598 (JSmol) -620.7 -616.4 18.4 50.8 Tetrapyridinium bis((mu-2-oxo)-trifluorotellurate(iv)) bis(pentafluorotellurate(iv)) (WAVZID)
1599 (JSmol) -495.6 -497.5 13.0 11.3 catena(Tetraethoxyphosphonium nonachloro-di-tellurium(iv)) (JOJNIF)
1600 (JSmol) -274.6 -133.9 26.4 24.0 bis(Dimethyl(phenyl)telluronium) hexachlorotellurate (CIFVET)
1601 (JSmol) -1232.0 -2376.6 35.5 79.5 Potassium bis((18-crown-6)-potassium) tritellurido-gallium acetonitrile solvate (SURDAK)
1602 (JSmol) -1237.3 -1178.6 11.7 27.1 Tetramethylammonium tetrakis(pentafluorotelluryloxy)borate (CIGFEE)
1603 (JSmol) 90.5 19.6 19.7 31.7 Tetramethylnaphthobisditellurole carbon disulfide solvate (NUGSEN01)
1604 (JSmol) -155.4 -251.3 24.7 39.2 bis(Tetra-n-butylammonium) pentatelluride (CAHJOK)
1605 (JSmol) -1419.2 -1943.2 12.0 29.4 Tellurium phosphate (Te8O10(PO4)4) (ICSD 100151)
1642 (JSmol) -42.4 -67.5 24.5 18.5 bis(mu-2-Tellurido)-tetrakis(1,2-diaminoethane-N,N')-di-indium(iii) bis(iodide) (BOKLET)
1719 (JSmol) -17.9 -37.7 8.5 31.6 Tellurium(iv) tetraiodide (TeI4) (ICSD 79)
1720 (JSmol) -112.4 -128.0 11.3 10.8 bis(Tetraethylammonium) tetraiodo-tellurate(ii) (DAMFIG)
1728 (JSmol) -3.1 -91.1 11.8 30.8 bis(Trimethylammonium) hexaiodo-tellurium(iv) (DIYGOH)
2211 (JSmol) -10.0 -5.9 -294.9 1.3 98.8 Coloradoite (HgTe)
2243 (JSmol) -407.4 -618.6 10.7 34.0 bis(2,2,2-Crypt-potassium) dithallium-ditellurium ethylenediamine solvate (BAKYIV)
2244 (JSmol) -1222.9 -1783.5 7.8 32.8 bis(Mesitylene)-thallium tetrateflate-boron (FIVCOC)
2279 (JSmol) -16.9 -2.9 -27.5 22.7 58.6 Lead telluride (PbTe) (ICSD 648616)