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 40 Tungsten-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 20.61 kcal/mol, for 14 solids
Average unsigned error in PM6 HoF: 105.74 kcal/mol, for 14 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
2012 (JSmol) 0.0 -16.5 -578.0 50.8 52.6 Tungsten (W) (ICSD 43667) bcc
2013 (JSmol) -45.1 39.8 18.0 11.7 tris(o-Xylidene)-tungsten(vi) benzene solvate (OXYLDW)
2014 (JSmol) -241.6 -97.2 19.1 25.8 (Diethyl ether)-lithium heptamethyl-tungsten (RETNEJ)
2015 (JSmol) -140.9 -184.0 -211.9 22.9 18.1 Tungsten dioxide (WO2) (ICSD 80829)
2016 (JSmol) -201.4 -196.9 -187.9 15.6 26.6 Tungsten(vi) trioxide (WO3)
2017 (JSmol) -289.7 -248.0 21.1 39.8 Tungsten(vi) oxide hydrate (H2WO4) (ICSD 201806)
2018 (JSmol) -287.9 -248.6 21.2 38.4 Tungstic acid (tungstite) (H2WO4) (ICSD 2110209)
2019 (JSmol) -336.3 -324.0 -333.5 58.3 31.6 Tungsten oxide tetrafluoride (WOF4) (ICSD 10393)
2020 (JSmol) -373.2 -398.0 69.2 25.0 Tungsten(vi) hexafluoride (WF6) (ICSD 4027)
2021 (JSmol) -369.2 -341.6 -382.8 27.0 37.1 Disodium tungstate (Na2WO4)
2022 (JSmol) -362.3 -346.8 -258.4 19.4 36.5 Magnesium tungstate (MgWO4)
2023 (JSmol) -218.9 -218.9 11.6 17.9 Tetramethylammonium chloro-pentacarbonyl-tungsten (CPECOW)
2024 (JSmol) -61.5 -403.9 50.9 84.5 Tungsten dichloride (WCl2) (ICSD 542032)
2025 (JSmol) -186.5 -183.3 -190.4 25.0 23.2 Tungsten chloride oxide (WO2Cl2) (ICSD 28510)
2026 (JSmol) -620.6 -613.2 13.4 22.4 Dichloro-oxo-(N,N',N''-trimethyl-1,4,7-triazacyclononane-N,N',N'')-tungsten(v) hexafluorophosphate (DIBVEP)
2027 (JSmol) -160.4 -183.4 -164.7 43.1 56.2 Tungsten oxide tetrachloride (WOCl4) (ICSD 25519)
2028 (JSmol) -144.0 -121.6 -126.1 28.4 63.5 Tungsten(vi) hexachloride (WCl6) (ICSD 2365)
2029 (JSmol) -366.3 -430.8 7.4 49.6 Dipotassium tungstate (K2WO4)
2030 (JSmol) -401.3 -351.9 25.4 67.0 Scheelite (CaWO4)
2031 (JSmol) -276.1 -283.2 -391.3 14.5 23.5 Ferberite (FeWO4)
2032 (JSmol) -269.7 -259.6 -174.1 16.7 59.0 Nickel(ii) tungstate (NiWO4) (ICSD 15852)
2033 (JSmol) -264.1 -267.0 -164.5 18.1 66.7 Copper(ii) tungstate (CuWO4) (ICSD 84558)
2034 (JSmol) -288.6 -233.1 15.5 24.0 Zinc tungstate (ZnWO4)
2035 (JSmol) -121.8 -537.6 31.3 88.9 Tungsten(iii) tribromide (WBr3)
2036 (JSmol) -108.8 -135.8 7.1 17.1 trans Ammonium tetrabromo-bis(4-methylpyridyl)-tungsten(iii) 4-methylpyridine ammonia solvate (JEPCUC)
2037 (JSmol) -563.9 -541.9 19.1 23.1 18-Crown-6 hydroxonium clathrate aqua-oxo-tetrabromo-tungsten (NANQEY)
2038 (JSmol) -83.3 -106.2 -64.8 12.1 7.6 Tungsten(vi) hexabromide (WBr6) (ICSD 62048)
2039 (JSmol) -392.4 -426.4 24.2 70.7 Strontium tungstate (SrWO4) (ICSD 155425)
2040 (JSmol) -132.1 -1712.5 64.3 97.8 Silver tungstate (Ag2WO4) (ICSD 1802521)
2041 (JSmol) -134.5 -127.8 14.0 16.3 Tricarbonyl-(h5-(2-(trimethylammonio)ethyl)cyclopentadienyl)-iodo-tungsten(ii) iodide (LIMZIR)
2042 (JSmol) -715.7 -764.0 38.9 50.3 Cesium hexafluoro-2,2,2-trifluoroethoxy-tungsten(vi) acetonitrile solvate (JONCAQ)
2043 (JSmol) -378.4 -572.0 3.5 67.5 Barium tungstate (BaWO4) (ICSD 23702)
2044 (JSmol) -568.5 -446.2 24.1 25.1 bis(Acetonitrile)-fluoro-tetramethyl-tungsten hexafluoro-tungsten (RETNAF)
2045 (JSmol) -871.1 -964.1 43.2 23.2 (mu-2-Oxo)-tetrakis(h5-cyclopentadienyl)-dimethyl-di-tungsten bis(hexafluorophosphate) (ZISMAP)
2046 (JSmol) -710.0 -637.7 4.4 17.1 ZrW2O8
2047 (JSmol) -687.0 -763.8 35.6 24.9 bis(Dichloro-tungstocenium) hexakis(mu-2-fluoro)-dodecakisfluoro-tetra-tungsten (JUTPET)
2048 (JSmol) -1416.8 -1129.9 10.4 45.9 Dodecahydroxo-dodecatungstate henicosahydrate (W4O21H18)
2049 (JSmol) -3309.8 -2567.6 3.6 24.5 Keggin Dodecatungstophosphoric acid hexahydrate ((H5 O2)3 P W12 O40)
2283 (JSmol) -281.7 -248.5 29.0 58.5 Lead tungstate (PbWO4) (ICSD 16189)
2284 (JSmol) -269.2 -259.6 2.9 48.3 Lead tungstate (PbWO4) (ICSD 81550)