Accuracy

Ir(C6F6)(Cp) (PADLUB) r   7605 Ir(C6F6)(Cp) (PADLUB) (Geo)

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    #  Species Formula
  7595 Ir(II)(H2O)6H12O6Ir
  7596 Ir(II)(H2O)6 (Geo)H12O6Ir
  7597 Ir(CO)6(3+) (XOLYIG) (Geo)C6O6Ir
  7598 Ir(III)O6 (QQQCXJ01) (Geo)C15H21O6Ir
  7599 Ir(III)(ox)3 (Geo)C6O12Ir
  7600 Iridium(I) fluorideFIr
  7601 Iridium(III) oxide fluorideOFIr
  7602 Iridium(III) oxide fluoride (Geo)OFIr
  7603 Iridium hexafluoride (Geo)F6Ir
  7604 Ir(III)F6 d6 (Geo)F6Ir
  7605 Ir(C6F6)(Cp) (PADLUB) (Geo) C11H5F6Ir
  7606 Ir(C6F6)(C2H4)(Cp) (PADLOV) (Geo)C13H9F6Ir
  7607 Ir(III)S6 (EDTCIR) (Geo)C15H30N3S6Ir
  7608 Iridium(I) chloride (Geo)ClIr
  7609 Iridium(I) chlorideClIr
  7610 IrC8Cl (CBUTIR) (Geo)C8H12ClIr
  7611 Iridium(III) oxide chlorideOClIr
  7612 Iridium(III) oxide chloride (Geo)OClIr
  7613 Ir(III)N3Cl3 (YAPGOL) (Geo)C6H15N3Cl3Ir
  7614 fac-(1,4,7-Triazacyclononane-trichloro-iridium) (Geo)C6H15N3Cl3Ir
  7615 Iridium En Py Cl3 (Geo)C7H13N3Cl3Ir


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 UHF PM7
Ir(C6F6)(Cp) (PADLUB)
 <Ir-C> <Ir-C><> <Ir-C(Cp)> GR=CCDC
 Ir     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.09943500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.18353200 +1  164.7842963 +1    0.0000000 +0     1     2     0
  C     2.34358300 +1  114.5670426 +1   87.9838974 +1     2     1     3
  C     1.48418202 +1   71.5072374 +1   82.5343351 +1     2     1     4
  C     1.33887531 +1   33.8154090 +1 -111.8305450 +1     4     2     1
  C     1.50116064 +1  102.9729616 +1 -166.7362260 +1     3     1     2
  C     1.45035896 +1   68.3608519 +1 -102.7140008 +1     3     1     7
  H     1.08672817 +1  122.7659296 +1 -119.1921714 +1     3     1     8
  H     1.07318427 +1  122.3997209 +1  125.3443758 +1     7     3     1
  H     1.08544579 +1  128.7977651 +1 -121.2998647 +1     8     3     1
  C     1.46565526 +1  116.9285494 +1 -116.0204963 +1     5     2     1
  C     1.35675453 +1  119.2174063 +1    1.3787375 +1    12     5     2
  C     1.48036359 +1  102.9257747 +1 -167.9518471 +1     8     3    11
  C     1.36051923 +1  108.6850795 +1 -179.7546227 +1     7     3    10
  F     1.31418124 +1  118.0560328 +1 -177.8104285 +1    12     5    13
  F     1.31742001 +1  122.0741580 +1  179.6302393 +1    13    12     5
  H     1.08568171 +1  125.3571319 +1  178.5422318 +1    14     8     3
  H     1.07020934 +1  129.4624359 +1 -179.7655173 +1    15     7     3
  F     1.32657397 +1  153.2161994 +1    0.6950475 +1     4     2     6
  F     1.34972287 +1  111.7759763 +1  109.5661816 +1     2     1     5
  F     1.31280383 +1  124.6192478 +1 -177.2199101 +1     6     4     2
  F     1.33646124 +1  117.8955538 +1 -138.5620023 +1     5     2    12