Accuracy

iridium(iii) oxide iodide   7643 Iridium(III) oxide iodide

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  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) hexabromideBr6Ir
  7641 Iridium(I) iodideIIr
  7642 Iridium(I) iodide (Geo)IIr
  7643 Iridium(III) oxide iodide OIIr
  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
  7651 Ir2(CO)8C8O8Ir2
  7652 Ir2(CO)8 (Geo)C8O8Ir2
  7653 Ir2(Cp*)2I3(+) (Geo)C20H30I3Ir2


ΔHf: 105.8 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.
Dipole: 3.0 Debye,     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.
I.P.: 6.5 eV,     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.
  
 PM7
Iridium(III) oxide iodide
 I=6.476 IR=PW91D D=3.042 DR=PW91D H=105.8 HR=PW91D
 Ir     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.71943191 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.61843451 +1  179.9816772 +1    0.0000000 +0     1     2     0