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 39 Tungsten-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

(All solids - Periodic Table - Home - Accuracy - Manual)

Average unsigned error in PM7 HoF: 20.49 kcal/mol, for 14 solids
Average unsigned error in PM6-D3H4 HoF: 45.40 kcal/mol, for 12 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  2081  (JSmol)              -241.4      -60.9       18.3   28.1   (Diethyl ether)-lithium heptamethyl-tungsten (RETNEJ)
  2082  (JSmol)              -572.1     -559.9       24.7   22.8   18-Crown-6 hydroxonium clathrate aqua-oxo-tetrabromo-tungsten (NANQEY)
  2083  (JSmol)  -264.1      -268.7     -174.0       25.2   66.0   Copper(ii) tungstate (CuWO4) (ICSD 84558)
  2084  (JSmol)              -617.7     -608.4       13.7   22.9   Dichloro-oxo-(N,N',N''-trimethyl-1,4,7-triazacyclononane-N,N',N'')-tungsten(v) hexafluorophosphate (DIBVEP)
  2085  (JSmol)              -406.3     -438.7       54.8   49.6   Dipotassium tungstate (K2WO4)
  2086  (JSmol)  -369.2      -343.5     -389.0       27.9   37.4   Disodium tungstate (Na2WO4)
  2087  (JSmol)  -276.1      -282.8     -398.3       14.1   23.3   Ferberite (FeWO4)
  2088  (JSmol)  -362.3      -346.2     -265.1       18.8   36.4   Magnesium tungstate (MgWO4)
  2089  (JSmol)  -269.7      -261.6     -183.9       15.0   59.3   Nickel(ii) tungstate (NiWO4) (ICSD 15852)
  2090  (JSmol)              -400.1     -358.1       27.2   67.1   Scheelite (CaWO4)
  2091  (JSmol)              -389.0     -431.9       24.1   70.7   Strontium tungstate (SrWO4) (ICSD 155425)
  2092  (JSmol)              -219.9     -217.0       13.3   19.4   Tetramethylammonium chloro-pentacarbonyl-tungsten (CPECOW)
  2093  (JSmol)     0.0       -19.4        -.-       51.5    -.-   Tungsten (W) (ICSD 43667) bcc
  2094  (JSmol)  -186.5      -183.2     -197.0       23.4   23.2   Tungsten chloride oxide (WO2Cl2) (ICSD 28510)
  2095  (JSmol)   -61.5      -140.3        -.-       51.0    -.-   Tungsten dichloride (WCl2) (ICSD 542032)
  2096  (JSmol)  -140.9      -186.6     -217.1       34.7   19.6   Tungsten dioxide (WO2) (ICSD 80829)
  2097  (JSmol)  -160.4      -177.4     -167.7       43.1   56.4   Tungsten oxide tetrachloride (WOCl4) (ICSD 25519)
  2098  (JSmol)  -336.3      -326.5     -338.1       71.0   31.1   Tungsten oxide tetrafluoride (WOF4) (ICSD 10393)
  2099  (JSmol)              -103.0        -.-       39.2    -.-   Tungsten(iii) tribromide (WBr3)
  2100  (JSmol)   -83.3      -106.2      -74.7       16.0    7.6   Tungsten(vi) hexabromide (WBr6) (ICSD 62048)
  2101  (JSmol)  -144.0      -119.5     -129.3       30.5   63.5   Tungsten(vi) hexachloride (WCl6) (ICSD 2365)
  2102  (JSmol)              -378.5     -402.4       73.4   24.9   Tungsten(vi) hexafluoride (WF6) (ICSD 4027)
  2103  (JSmol)              -293.3     -265.7       22.7   41.4   Tungsten(vi) oxide hydrate (H2WO4) (ICSD 201806)
  2104  (JSmol)  -201.4      -196.9     -190.6       17.8   26.7   Tungsten(vi) trioxide (WO3)
  2105  (JSmol)              -290.0     -266.0       22.4   40.2   Tungstic acid (tungstite) (H2WO4) (ICSD 2110209)
  2106  (JSmol)              -289.7     -240.2       12.0   23.9   Zinc tungstate (ZnWO4)
  2107  (JSmol)              -125.8     -155.5        8.5   19.0   trans Ammonium tetrabromo-bis(4-methylpyridyl)-tungsten(iii) 4-methylpyridine ammonia solvate (JEPCUC)
  2108  (JSmol)              -137.9        -.-       76.3    -.-   Silver tungstate (Ag2WO4) (ICSD 1802521)
  2109  (JSmol)              -134.9     -138.6       11.3   16.1   Tricarbonyl-(h5-(2-(trimethylammonio)ethyl)cyclopentadienyl)-iodo-tungsten(ii) iodide (LIMZIR)
  2110  (JSmol)              -713.3     -762.4       37.7   50.0   Cesium hexafluoro-2,2,2-trifluoroethoxy-tungsten(vi) acetonitrile solvate (JONCAQ)
  2111  (JSmol)              -379.0     -578.8        8.4   71.8   Barium tungstate (BaWO4) (ICSD 23702)
  2112  (JSmol)              -885.2     -986.2       31.7   23.2   (mu-2-Oxo)-tetrakis(h5-cyclopentadienyl)-dimethyl-di-tungsten bis(hexafluorophosphate) (ZISMAP)
  2113  (JSmol)              -713.0     -646.5        5.0   17.2   ZrW2O8
  2114  (JSmol)              -566.5     -438.9       19.5   24.9   bis(Acetonitrile)-fluoro-tetramethyl-tungsten hexafluoro-tungsten (RETNAF)
  2115  (JSmol)              -692.8     -788.4       31.1   24.9   bis(Dichloro-tungstocenium) hexakis(mu-2-fluoro)-dodecakisfluoro-tetra-tungsten (JUTPET)
  2116  (JSmol)             -1481.5    -1154.4       19.6   46.4   Dodecahydroxo-dodecatungstate henicosahydrate (W4O21H18)
  2117  (JSmol)             -3315.6    -2634.3        5.2   24.7   Keggin Dodecatungstophosphoric acid hexahydrate ((H5 O2)3 P W12 O40)
  2351  (JSmol)              -306.0     -264.5       42.7   66.1   Lead tungstate (PbWO4) (ICSD 16189)
  2352  (JSmol)              -315.6     -266.6       33.9   48.3   Lead tungstate (PbWO4) (ICSD 81550)