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 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: 21.91 kcal/mol, for 14 solids
Average unsigned error in PM6-D3H4 HoF: 49.69 kcal/mol, for 12 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
2089 (JSmol) -241.3 -62.4 18.7 25.5 (Diethyl ether)-lithium heptamethyl-tungsten (RETNEJ)
2090 (JSmol) -572.8 -559.9 24.7 22.8 18-Crown-6 hydroxonium clathrate aqua-oxo-tetrabromo-tungsten (NANQEY)
2091 (JSmol) -264.1 -270.1 -172.8 28.0 65.7 Copper(ii) tungstate (CuWO4) (ICSD 84558)
2092 (JSmol) -622.6 -608.4 13.7 22.8 Dichloro-oxo-(N,N',N''-trimethyl-1,4,7-triazacyclononane-N,N',N'')-tungsten(v) hexafluorophosphate (DIBVEP)
2093 (JSmol) -406.2 -438.7 54.9 49.6 Dipotassium tungstate (K2WO4)
2094 (JSmol) -369.2 -344.0 -439.1 28.0 56.4 Disodium tungstate (Na2WO4)
2095 (JSmol) -276.1 -282.9 -398.2 13.5 23.3 Ferberite (FeWO4)
2096 (JSmol) -362.3 -346.2 -265.1 18.2 36.5 Magnesium tungstate (MgWO4)
2097 (JSmol) -269.7 -261.9 -183.9 14.3 59.3 Nickel(ii) tungstate (NiWO4) (ICSD 15852)
2098 (JSmol) -403.2 -358.1 32.4 67.1 Scheelite (CaWO4)
2099 (JSmol) -388.8 -431.9 24.2 70.7 Strontium tungstate (SrWO4) (ICSD 155425)
2100 (JSmol) -219.9 -217.0 13.2 19.5 Tetramethylammonium chloro-pentacarbonyl-tungsten (CPECOW)
2101 (JSmol) 0.0 -26.0 -.- 53.7 -.- Tungsten (W) (ICSD 43667) bcc
2102 (JSmol) -186.5 -193.6 -197.0 22.1 23.2 Tungsten chloride oxide (WO2Cl2) (ICSD 28510)
2103 (JSmol) -61.5 -.- 51.2 -.- Tungsten dichloride (WCl2) (ICSD 542032)
2104 (JSmol) -140.9 -217.2 45.4 20.4 Tungsten dioxide (WO2) (ICSD 80829)
2105 (JSmol) -160.4 -184.4 -167.7 43.1 56.4 Tungsten oxide tetrachloride (WOCl4) (ICSD 25519)
2106 (JSmol) -336.3 -327.1 -338.1 74.6 31.2 Tungsten oxide tetrafluoride (WOF4) (ICSD 10393)
2107 (JSmol) -103.5 -.- 39.2 -.- Tungsten(iii) tribromide (WBr3)
2108 (JSmol) -83.3 -106.4 -74.7 15.9 7.6 Tungsten(vi) hexabromide (WBr6) (ICSD 62048)
2109 (JSmol) -144.0 -121.9 -129.3 30.4 63.7 Tungsten(vi) hexachloride (WCl6) (ICSD 2365)
2110 (JSmol) -378.9 -402.4 73.1 24.9 Tungsten(vi) hexafluoride (WF6) (ICSD 4027)
2111 (JSmol) -292.9 -265.7 22.9 41.5 Tungsten(vi) oxide hydrate (H2WO4) (ICSD 201806)
2112 (JSmol) -201.4 -197.3 -190.6 17.9 26.7 Tungsten(vi) trioxide (WO3)
2113 (JSmol) -290.5 -265.9 21.4 40.2 Tungstic acid (tungstite) (H2WO4) (ICSD 2110209)
2114 (JSmol) -290.1 -240.2 11.6 23.9 Zinc tungstate (ZnWO4)
2115 (JSmol) -123.5 -145.8 8.3 24.4 trans Ammonium tetrabromo-bis(4-methylpyridyl)-tungsten(iii) 4-methylpyridine ammonia solvate (JEPCUC)
2116 (JSmol) -185.2 -.- 80.9 -.- Silver tungstate (Ag2WO4) (ICSD 1802521)
2117 (JSmol) -135.7 -138.6 11.2 16.0 Tricarbonyl-(h5-(2-(trimethylammonio)ethyl)cyclopentadienyl)-iodo-tungsten(ii) iodide (LIMZIR)
2118 (JSmol) -716.2 -762.7 37.6 48.3 Cesium hexafluoro-2,2,2-trifluoroethoxy-tungsten(vi) acetonitrile solvate (JONCAQ)
2119 (JSmol) -379.5 -578.8 7.9 71.8 Barium tungstate (BaWO4) (ICSD 23702)
2120 (JSmol) -889.8 -986.7 31.8 23.8 (mu-2-Oxo)-tetrakis(h5-cyclopentadienyl)-dimethyl-di-tungsten bis(hexafluorophosphate) (ZISMAP)
2121 (JSmol) -713.3 -646.5 4.9 17.2 ZrW2O8
2122 (JSmol) -566.7 -439.1 19.9 25.3 bis(Acetonitrile)-fluoro-tetramethyl-tungsten hexafluoro-tungsten (RETNAF)
2123 (JSmol) -694.7 -788.4 31.6 24.6 bis(Dichloro-tungstocenium) hexakis(mu-2-fluoro)-dodecakisfluoro-tetra-tungsten (JUTPET)
2124 (JSmol) -1477.9 -1152.6 19.5 45.9 Dodecahydroxo-dodecatungstate henicosahydrate (W4O21H18)
2125 (JSmol) -3312.1 -2633.5 5.2 24.8 Keggin Dodecatungstophosphoric acid hexahydrate ((H5 O2)3 P W12 O40)
2359 (JSmol) -306.0 -264.5 42.7 66.1 Lead tungstate (PbWO4) (ICSD 16189)
2360 (JSmol) -480.0 -266.6 64.9 48.3 Lead tungstate (PbWO4) (ICSD 81550)