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

ir(iii)f6 d6_r   7605 Ir(III)F6 d6 (Geo)

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    #  Species Formula
  7595 Iridium(III) hexaquoH12O6Ir
  7596 Ir(II)(H2O)6H12O6Ir
  7597 Ir(II)(H2O)6 (Geo)H12O6Ir
  7598 Ir(CO)6(3+) (XOLYIG) (Geo)C6O6Ir
  7599 Ir(III)O6 (QQQCXJ01) (Geo)C15H21O6Ir
  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) chlorideClIr
  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


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 PULAY SHIFT=80 SYMMETRY PM7
Ir(III)F6 d6
 <Ir-F> GR=PW91D GWT=0.1666
 Ir     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     2.15600000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     2.15600000 +1   90.0000000 +1    0.0000000 +0     1     2     0
  F     2.15600000 +1   90.0000000 +1  180.0000000 +1     1     2     3
  F     2.15600000 +1  180.0000000 +1    0.0000000 +1     1     2     3
  F     2.15600000 +1   90.0000000 +1   90.0000000 +1     1     2     3
  F     2.15600000 +1   90.0000000 +1  -90.0000000 +1     1     2     3