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

ircl6r   7627 Iridium(III) hexachloride (Geo)

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    #  Species Formula
  7617 Iridium(V) tetrachloride, cation (Geo)Cl4Ir
  7618 Iridium(V) tetrachloride, cationCl4Ir
  7619 Ir(III)Cl4N2(-) (IMIXUX) (Geo)C2H4N2Cl4Ir
  7620 Ir(III)Cl4N2(-) (IMIXOR) (Geo)C2H8N2Cl4Ir
  7621 Ir(IV)Cl4N2 (GIKBEH) (Geo)C12H8N2Cl4Ir
  7622 Ir(III)NOCl4(2-) (FURCEA) (Geo)C3H6NO2Cl4Ir
  7623 Ir(III)Cl4S2(-) (BOCLUA) (Geo)C4H12S2Cl4Ir
  7624 Ir(III)Cl5N(2-) (CLPZIR) (Geo)C4H4N2Cl5Ir
  7625 Ir(V)Cl6(-) (TEVFIJ) (Geo)Cl6Ir
  7626 Ir(III)Cl6 d6 (Geo)Cl6Ir
  7627 Iridium(III) hexachloride (Geo) Cl6Ir
  7628 Iridium(III) hexachlorideCl6Ir
  7629 Iridium(I) bromide (Geo)BrIr
  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


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 SYMMETRY PULAY PM7
Iridium(III) hexachloride
 <Ir-Cl> GR=PW91D GWT=0.1666
 Ir     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.51867100 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.51867100 +1   90.0000000 +1    0.0000000 +0     1     2     0
 Cl     2.51867100 +1   90.0000000 +1  180.0000000 +1     1     2     3
 Cl     2.51867100 +1   90.0000000 +1  180.0000000 +1     1     4     2
 Cl     2.51867100 +1   90.0000000 +1   90.0000000 +1     1     2     3
 Cl     2.51867100 +1   90.0000000 +1  180.0000000 +1     1     2     6