Accuracy

ta6cl12, dication   7340 Ta6Cl12, dication

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    #  Species Formula
  7330 Tantalum(V) oxide tribromideOBr3Ta
  7331 Tantalum(V) oxide tribromide (Geo)OBr3Ta
  7332 Tantalum(V) tetrabromide, cation (Geo)Br4Ta
  7333 Tantalum(V) tetrabromide, cationBr4Ta
  7334 Tantalum(III) triiodide (Geo)I3Ta
  7335 Tantalum(III) triiodideI3Ta
  7336 Tantalum(V) oxide triiodideOI3Ta
  7337 Tantalum(V) oxide triiodide (Geo)OI3Ta
  7338 Tantalum(V) tetraiodide, cation (Geo)I4Ta
  7339 Tantalum(V) tetraiodide, cationI4Ta
  7340 Ta6Cl12, dication Cl12Ta6
  7341 Ta6Br12, dicationBr12Ta6
  7342 Tungsten, cationW
  7343 Tungsten, atomW
  7344 Bicyclopentadienyl tungsten dihydrideC10H12W
  7345 Dibenzene tungstenC12H12W
  7346 Dibenzene tungsten (Geo)C12H12W
  7347 Bicyclopentadienyl ethylene tungsten (Geo)C12H14W
  7348 W(Cp)2C (BATKIQ) (Geo)C17H16W
  7349 W(Cp)2C (BATKIQ)C17H16W
  7350 W(II)(NH3)6H18N6W


ΔHf: -248.2 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.
  
 CHARGE=2 SYMMETRY KING UHF TRIPLET RELSCF=1000 PM7
Ta6Cl12, dication
 H=-248.2 HR=PW91D
 
 XX     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Ta     2.05854196 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Ta     2.05854196 +0   90.0000000 +0    0.0000000 +0     1     2     0
 Ta     2.05854196 +0   90.0000000 +0   90.0000000 +0     1     2     3
 Ta     2.05854196 +0  180.0000000 +0    0.0000000 +0     1     2     3
 Ta     2.05854196 +0  180.0000000 +0    0.0000000 +0     1     3     2
 Ta     2.05854196 +0  180.0000000 +0    0.0000000 +0     1     4     2
 Cl     3.59691777 +1   45.0000000 +0    0.0000000 +0     1     2     3
 Cl     3.59691777 +0   45.0000000 +0    0.0000000 +0     1     2     4
 Cl     3.59691777 +0   45.0000000 +0    0.0000000 +0     1     2     7
 Cl     3.59691777 +0   45.0000000 +0    0.0000000 +0     1     2     6
 Cl     3.59691777 +0   45.0000000 +0    0.0000000 +0     1     5     4
 Cl     3.59691777 +0   45.0000000 +0    0.0000000 +0     1     5     3
 Cl     3.59691777 +0   45.0000000 +0    0.0000000 +0     1     5     6
 Cl     3.59691777 +0   45.0000000 +0    0.0000000 +0     1     5     7
 Cl     3.59691777 +0   45.0000000 +0    0.0000000 +0     1     3     4
 Cl     3.59691777 +0   45.0000000 +0    0.0000000 +0     1     3     7
 Cl     3.59691777 +0   45.0000000 +0    0.0000000 +0     1     6     4
 Cl     3.59691777 +0   45.0000000 +0    0.0000000 +0     1     6     7
 
   2  1    3    4    5    6    7
   8  1    9   10   11   12   13   14   15   16   17   18
   8  1   19