Accuracy

ir2(co)8   7651 Ir2(CO)8

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    #  Species Formula
  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) hexaiodideI6Ir
  7651 Ir2(CO)8 C8O8Ir2
  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
  7661 Cyclopentadienyl trimethyl platinumC8H14Pt


ΔHf: -178.8 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.
  
 PM7
Ir2(CO)8
 H=-178.8 HR=PW91D
 Ir     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Ir     2.70837461 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.84770000 +1  179.9247806 +1    0.0000000 +0     1     2     0
  C     3.22718734 +1   33.1806686 +1   71.0465264 +1     2     1     3
  C     3.22657124 +1   33.1874470 +1   17.3000614 +1     1     2     3
  O     1.15195204 +1  179.5005641 +1  -14.0380022 +1     3     2     5
  O     1.15538478 +1  124.3149429 +1 -179.4732533 +1     4     2     1
  O     1.15542361 +1  124.2861436 +1 -179.5266388 +1     5     1     2
  C     3.94521397 +1  131.9127650 +1  164.2925088 +1     1     2     5
  C     1.76379043 +1   89.3406143 +1  -72.9208477 +1     1     2     9
  O     1.13747902 +1  146.3937223 +1 -178.9808939 +1     9     2     1
  O     1.15526207 +1  123.8174073 +1  179.8448164 +1    10     2     1
  C     1.84716320 +1  179.9563539 +1  -20.3802927 +1     2     1     4
  C     1.76375861 +1   89.3856941 +1  111.8941871 +1     2     1    13
  C     3.93370516 +1  131.2683861 +1   70.6566627 +1     2     1    14
  O     1.15210037 +1  179.5499171 +1  -16.8277003 +1    13     1     4
  O     1.15570114 +1  123.8987547 +1  179.9359290 +1    14     1     2
  O     1.13728343 +1  144.4771413 +1 -171.4970110 +1    15     1     2