PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

tungsten(i) bromide   7391 Tungsten(I) bromide

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  7381 WC5Cl (CPECOW) (Geo)C5O5ClW
  7382 W(Cp)2Cl2(+) (JUTPET) (Geo)C10H10Cl2W
  7383 Bicyclopentadienyl tungsten dichlorideC10H10Cl2W
  7384 Tungsten(VI) dichloride dioxideO2Cl2W
  7385 Tungsten(VI) dioxide dichlorideO2Cl2W
  7386 Tungsten(VI) dichloride dioxide (Geo)O2Cl2W
  7387 Tungsten(VI) oxide tetrachlorideOCl4W
  7388 Tungsten(VI) oxide tetrachloride (Geo)OCl4W
  7389 Tungsten hexachlorideCl6W
  7390 Tungsten(VI) hexachloride (Geo)Cl6W
  7391 Tungsten(I) bromide BrW
  7392 Tungsten(I) bromide (Geo)BrW
  7393 WC6 (BMCBCW) (Geo)C6H3O4BrW
  7394 WC6 (BMCBCW)C6H3O4BrW
  7395 Bicyclopentadienyl tungsten dibromideC10H10Br2W
  7396 Tungsten(VI) dibromide dioxideO2Br2W
  7397 Tungsten(VI) dioxide dibromideO2Br2W
  7398 Tungsten(VI) dibromide dioxide (Geo)O2Br2W
  7399 Tungsten(VI) hexabromideBr6W
  7400 Tungsten(I) iodideIW
  7401 Tungsten(I) iodide (Geo)IW


ΔHf: 101.3 kcal/mol,     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.
Dipole: 2.8 Debye,     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.
I.P.: 5.5 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.
  
 FIELD=(0.01,0.2,0.1) UHF MS=2.5 PM7
Tungsten(I) bromide
 I=5.47 IR=PW91D D=2.85 DR=PW91D H=101.3 HR=PW91D
  W     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.37696416 +1    0.0000000 +0    0.0000000 +0     1     0     0