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      -139.0     -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)