Accuracy

iridium(iii) hexabromide   7640 Iridium(III) hexabromide

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    #  Species Formula
  7630 Iridium(III) oxide bromideOBrIr
  7631 Iridium(III) oxide bromide (Geo)OBrIr
  7632 Ir(III)C7Br2 (XUKREA) (Geo)C11H17Br2Ir
  7633 Ir(III)Br2CN2 (TICQEC) (Geo)C22H18N3Br2Ir
  7634 Ir(III)Br3N3 (BONREC) (Geo)C15H11N3Br3Ir
  7635 Ir(III)O6 (LECDAY) (Geo)C15H18O6Br3Ir
  7636 Iridium(V) tetrabromide, cation (Geo)Br4Ir
  7637 Iridium(V) tetrabromide, cationBr4Ir
  7638 Ir(III)Br6 d6 (Geo)Br6Ir
  7639 Iridium(III) hexabromide (Geo)Br6Ir
  7640 Iridium(III) hexabromide Br6Ir
  7641 Iridium(I) iodideIIr
  7642 Iridium(I) iodide (Geo)IIr
  7643 Iridium(III) oxide iodideOIIr
  7644 Iridium(III) oxide iodide (Geo)OIIr
  7645 IrC4O2(Me)I (VAZBED) (Geo)C14H22O2IIr
  7646 Ir(Cp*)I3 (Geo)C10H15I3Ir
  7647 Iridium(V) tetraiodide, cation (Geo)I4Ir
  7648 Iridium(V) tetraiodide, cationI4Ir
  7649 Iridium(III) hexaiodide (Geo)I6Ir
  7650 Iridium(III) hexaiodideI6Ir


ΔHf: -6.7 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 CHARGE=-3 SYMMETRY PM7
Iridium(III) hexabromide
 H=-6.7 HR=PW91D
 
 Ir     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.68704539 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.68704539 +1   89.9919730 +1    0.0000000 +0     1     2     0
 Br     2.68704539 +1   90.0141900 +1  179.9367490 +1     1     2     3
 Br     2.68704539 +1   89.9995770 +1  179.9889380 +1     1     4     2
 Br     2.68704539 +1   90.0026440 +1   90.0986050 +1     1     2     3
 Br     2.68704539 +1   90.0044720 +1 -179.9646850 +1     1     2     6
 
   2  1    3    4    5    6    7