Accuracy

tungsten hexachloride   7388 Tungsten hexachloride

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    #  Species Formula
  7378 W(Cp)C3Cl (BACFAM) (Geo)C8H5O3ClW
  7379 W(Cp)C3Cl (BACFAM)C8H5O3ClW
  7380 WC5Cl (CPECOW) (Geo)C5O5ClW
  7381 W(Cp)2Cl2(+) (JUTPET) (Geo)C10H10Cl2W
  7382 Bicyclopentadienyl tungsten dichlorideC10H10Cl2W
  7383 Tungsten(VI) dichloride dioxideO2Cl2W
  7384 Tungsten(VI) dioxide dichlorideO2Cl2W
  7385 Tungsten(VI) dichloride dioxide (Geo)O2Cl2W
  7386 Tungsten(VI) oxide tetrachlorideOCl4W
  7387 Tungsten(VI) oxide tetrachloride (Geo)OCl4W
  7388 Tungsten hexachloride Cl6W
  7389 Tungsten(VI) hexachloride (Geo)Cl6W
  7390 Tungsten(I) bromideBrW
  7391 Tungsten(I) bromide (Geo)BrW
  7392 WC6 (BMCBCW) (Geo)C6H3O4BrW
  7393 WC6 (BMCBCW)C6H3O4BrW
  7394 Bicyclopentadienyl tungsten dibromideC10H10Br2W
  7395 Tungsten(VI) dibromide dioxideO2Br2W
  7396 Tungsten(VI) dioxide dibromideO2Br2W
  7397 Tungsten(VI) dibromide dioxide (Geo)O2Br2W
  7398 Tungsten(VI) hexabromideBr6W


ΔHf: -118.0 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
I.P.: 8.2 eV,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PULAY SHIFT=50 SYMMETRY PM7
Tungsten hexachloride
 H=-118 HR=NIST I=8.198 IR=PW91D
 
  W     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.32691089 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.32691089 +1   90.0000000 +1    0.0000000 +0     1     2     0
 Cl     2.32691089 +1   90.0000000 +1  180.0000000 +1     1     2     3
 Cl     2.32691089 +1  180.0000000 +1    0.0000000 +1     1     2     3
 Cl     2.32691089 +1   90.0000000 +1   90.0000000 +1     1     2     3
 Cl     2.32691089 +1   90.0000000 +1  -90.0000000 +1     1     2     3
 
   2  1    3    4    5    6    7