Accuracy

ta6br12, dication   7341 Ta6Br12, dication

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    #  Species Formula
  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, dicationCl12Ta6
  7341 Ta6Br12, dication Br12Ta6
  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
  7351 W(II)(NH3)6 (Geo)H18N6W


ΔHf: -163.9 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 RELSCF=100 SYMMETRY KING UHF TRIPLET PM7
Ta6Br12, dication
 H=-163.9 HR=PW91D
 
 XX     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Ta     2.06741333 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Ta     2.06741333 +0   90.0000000 +0    0.0000000 +0     1     2     0
 Ta     2.06741333 +0   90.0000000 +0   90.0000000 +0     1     2     3
 Ta     2.06741333 +0  180.0000000 +0    0.0000000 +0     1     2     3
 Ta     2.06741333 +0  180.0000000 +0    0.0000000 +0     1     3     2
 Ta     2.06741333 +0  180.0000000 +0    0.0000000 +0     1     4     2
 Br     3.86149533 +1   45.0000000 +0    0.0000000 +0     1     2     3
 Br     3.86149533 +0   45.0000000 +0    0.0000000 +0     1     2     4
 Br     3.86149533 +0   45.0000000 +0    0.0000000 +0     1     2     7
 Br     3.86149533 +0   45.0000000 +0    0.0000000 +0     1     2     6
 Br     3.86149533 +0   45.0000000 +0    0.0000000 +0     1     5     4
 Br     3.86149533 +0   45.0000000 +0    0.0000000 +0     1     5     3
 Br     3.86149533 +0   45.0000000 +0    0.0000000 +0     1     5     6
 Br     3.86149533 +0   45.0000000 +0    0.0000000 +0     1     5     7
 Br     3.86149533 +0   45.0000000 +0    0.0000000 +0     1     3     4
 Br     3.86149533 +0   45.0000000 +0    0.0000000 +0     1     3     7
 Br     3.86149533 +0   45.0000000 +0    0.0000000 +0     1     6     4
 Br     3.86149533 +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