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

ta6cl12, dication   7341 Ta6Cl12, dication

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    #  Species Formula
  7331 Tantalum(V) oxide tribromideOBr3Ta
  7332 Tantalum(V) oxide tribromide (Geo)OBr3Ta
  7333 Tantalum(V) tetrabromide, cation (Geo)Br4Ta
  7334 Tantalum(V) tetrabromide, cationBr4Ta
  7335 Tantalum(III) triiodide (Geo)I3Ta
  7336 Tantalum(III) triiodideI3Ta
  7337 Tantalum(V) oxide triiodideOI3Ta
  7338 Tantalum(V) oxide triiodide (Geo)OI3Ta
  7339 Tantalum(V) tetraiodide, cation (Geo)I4Ta
  7340 Tantalum(V) tetraiodide, cationI4Ta
  7341 Ta6Cl12, dication Cl12Ta6
  7342 Ta6Br12, dicationBr12Ta6
  7343 Tungsten, cationW
  7344 Tungsten, atomW
  7345 Bicyclopentadienyl tungsten dihydrideC10H12W
  7346 Dibenzene tungstenC12H12W
  7347 Dibenzene tungsten (Geo)C12H12W
  7348 Bicyclopentadienyl ethylene tungsten (Geo)C12H14W
  7349 W(Cp)2C (BATKIQ) (Geo)C17H16W
  7350 W(Cp)2C (BATKIQ)C17H16W
  7351 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