Accuracy

iridium(iii) hexaiodide   7650 Iridium(III) hexaiodide

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    #  Species Formula
  7640 Iridium(III) hexabromideBr6Ir
  7641 Iridium(I) iodideIIr
  7642 Iridium(I) iodide (Geo)IIr
  7643 Iridium(III) oxide iodideOIIr
  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) hexaiodide I6Ir
  7651 Ir2(CO)8C8O8Ir2
  7652 Ir2(CO)8 (Geo)C8O8Ir2
  7653 Ir2(Cp*)2I3(+) (Geo)C20H30I3Ir2
  7654 Platinum, cationPt
  7655 Platinum, 1D(g) 5d(8)6s(2)Pt
  7656 Platinum, 1D(g) 5d(9)6s(1)Pt
  7657 Platinum, 1G(g) 5d(8)6s(2)Pt
  7658 Platinum, 1S(g) 5d(10)6s(0)Pt
  7659 Platinum, 3F(g) 5d(8)6s(2)Pt
  7660 Platinum, atomPt


ΔHf: 36.5 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.
I.P.: -4.8 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.
  
 CHARGE=-3 PULAY PM7
Iridium(III) hexaiodide
 I=-4.838 IR=PW91D H=36.5 HR=PW91D
 Ir     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.95012830 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.95015272 +1   90.0040620 +1    0.0000000 +0     1     2     0
  I     2.95012940 +1   89.9969994 +1  179.8624725 +1     1     2     3
  I     2.95012531 +1   90.0011474 +1 -179.9940948 +1     1     4     2
  I     2.95012594 +1   90.0003258 +1  -90.0218193 +1     1     2     4
  I     2.95015908 +1   89.9997420 +1  179.9982980 +1     1     2     6