Accuracy

WC6 (BMCBCW)   7393 WC6 (BMCBCW)

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    #  Species Formula
  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 hexachlorideCl6W
  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
  7399 Tungsten(I) iodideIW
  7400 Tungsten(I) iodide (Geo)IW
  7401 Bicyclopentadienyl tungsten iodide hydrideC10H11IW
  7402 Bicyclopentadienyl tungsten diiodideC10H10I2W
  7403 Tungsten(VI) diiodide dioxideO2I2W


ΔHf: -130.7 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.
  
 UHF PULAY PM7
WC6 (BMCBCW)
 H=-130.7 HR=PW91D
  W     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.68132559 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.11508648 +1   85.5576103 +1    0.0000000 +0     1     2     0
  C     1.96448240 +1   94.6036811 +1  179.8540926 +1     1     3     2
  O     1.14324514 +1  177.7796010 +1 -165.1678988 +1     3     1     2
  C     2.11423802 +1   85.6328858 +1   90.0667589 +1     1     2     3
  O     1.14323084 +1  177.4908686 +1  166.3479786 +1     6     1     2
  C     2.11383503 +1   85.1044126 +1   89.9631739 +1     1     2     6
  O     1.14325161 +1  127.5225586 +1 -179.9677820 +1     8     2     1
  C     2.11472410 +1   85.3193673 +1   89.9466217 +1     1     2     8
  O     1.14319921 +1  178.1282262 +1 -140.4649539 +1    10     1     2
  H     2.10043112 +1  151.0003572 +1  155.6670535 +1     4     1     8
  H     1.76937179 +1   65.0967014 +1 -146.5334116 +1    12     4     1
  H     1.76945040 +1   60.0019573 +1  -74.4472275 +1    13    12     4
  C     1.10535457 +1   36.8362808 +1   39.5584311 +1    13    12    14