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

irbr6r   7640 Iridium(III) hexabromide (Geo)

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    #  Species Formula
  7630 Iridium(I) bromideBrIr
  7631 Iridium(III) oxide bromideOBrIr
  7632 Iridium(III) oxide bromide (Geo)OBrIr
  7633 Ir(III)C7Br2 (XUKREA) (Geo)C11H17Br2Ir
  7634 Ir(III)Br2CN2 (TICQEC) (Geo)C22H18N3Br2Ir
  7635 Ir(III)Br3N3 (BONREC) (Geo)C15H11N3Br3Ir
  7636 Ir(III)O6 (LECDAY) (Geo)C15H18O6Br3Ir
  7637 Iridium(V) tetrabromide, cation (Geo)Br4Ir
  7638 Iridium(V) tetrabromide, cationBr4Ir
  7639 Ir(III)Br6 d6 (Geo)Br6Ir
  7640 Iridium(III) hexabromide (Geo) Br6Ir
  7641 Iridium(III) hexabromideBr6Ir
  7642 Iridium(I) iodideIIr
  7643 Iridium(I) iodide (Geo)IIr
  7644 Iridium(III) oxide iodideOIIr
  7645 Iridium(III) oxide iodide (Geo)OIIr
  7646 IrC4O2(Me)I (VAZBED) (Geo)C14H22O2IIr
  7647 Ir(Cp*)I3 (Geo)C10H15I3Ir
  7648 Iridium(V) tetraiodide, cation (Geo)I4Ir
  7649 Iridium(V) tetraiodide, cationI4Ir
  7650 Iridium(III) hexaiodide (Geo)I6Ir


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=-3 UHF QUINTET PM7
Iridium(III) hexabromide
 <Ir-Br> GR=PW91D
 Ir     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.64648300 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.65972400 +1   90.0000000 +1    0.0000000 +0     1     2     0
 Br     2.65972400 +1   90.0000000 +1  180.0000000 +1     1     2     3
 Br     2.65972400 +1   90.0000000 +1  180.0000000 +1     1     4     2
 Br     2.65972400 +1   90.0000000 +1   90.0000000 +1     1     2     3
 Br     2.65972400 +1   90.0000000 +1  180.0000000 +1     1     2     6