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

iridium(i) chloride   7610 Iridium(I) chloride

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    #  Species Formula
  7600 Ir(III)(ox)3 (Geo)C6O12Ir
  7601 Iridium(I) fluorideFIr
  7602 Iridium(III) oxide fluorideOFIr
  7603 Iridium(III) oxide fluoride (Geo)OFIr
  7604 Iridium hexafluoride (Geo)F6Ir
  7605 Ir(III)F6 d6 (Geo)F6Ir
  7606 Ir(C6F6)(Cp) (PADLUB) (Geo)C11H5F6Ir
  7607 Ir(C6F6)(C2H4)(Cp) (PADLOV) (Geo)C13H9F6Ir
  7608 Ir(III)S6 (EDTCIR) (Geo)C15H30N3S6Ir
  7609 Iridium(I) chloride (Geo)ClIr
  7610 Iridium(I) chloride ClIr
  7611 IrC8Cl (CBUTIR) (Geo)C8H12ClIr
  7612 Iridium(III) oxide chlorideOClIr
  7613 Iridium(III) oxide chloride (Geo)OClIr
  7614 Ir(III)N3Cl3 (YAPGOL) (Geo)C6H15N3Cl3Ir
  7615 fac-(1,4,7-Triazacyclononane-trichloro-iridium) (Geo)C6H15N3Cl3Ir
  7616 Iridium En Py Cl3 (Geo)C7H13N3Cl3Ir
  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


ΔHf: 147.7 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.
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(I) chloride
 I=6.47 IR=PW91D D=2.986 DR=PW91D H=147.7 HR=PW91D
 Ir     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.08094898 +1    0.0000000 +0    0.0000000 +0     1     0     0