Accuracy

iridium pentacarbonyl, cation   7592 Iridium pentacarbonyl, cation

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    #  Species Formula
  7582 Ir(II)(NH3)6H18N6Ir
  7583 Ir(II)(NH3)6 (Geo)H18N6Ir
  7584 Iridium(III) hexacyanide (Geo)C6N6Ir
  7585 Iridium(III) hexacyanideC6N6Ir
  7586 Ir(Cp)(CO)2 (WAMWEM) (Geo)C12H15O2Ir
  7587 Iridium tetracarbonyl, anion (Geo)C4O4Ir
  7588 Iridium tetracarbonyl, anionC4O4Ir
  7589 Ir(Acac)(CO)2 (Geo)C7H7O4Ir
  7590 Ir(CO)5 cation (Geo)C5O5Ir
  7591 Iridium pentacarbonyl, cation (Geo)C5O5Ir
  7592 Iridium pentacarbonyl, cation C5O5Ir
  7593 Iridium(III) hexaquo (Geo)H12O6Ir
  7594 Iridium(III) hexaquoH12O6Ir
  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


ΔHf: 62.0 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.: 11.1 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=1 PULAY SHIFT=80 PM7
Iridium pentacarbonyl, cation
 I=11.108 IR=PW91D H=62.0 HR=PW91D
 Ir     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.85173109 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.85971908 +1  179.9474955 +1    0.0000000 +0     1     2     0
  C     3.90791091 +1  129.5843668 +1  173.4264799 +1     1     2     3
  C     1.85150797 +1   90.0667066 +1  102.2508027 +1     1     2     4
  C     1.85289695 +1   90.0094984 +1 -179.6976444 +1     1     2     5
  O     1.14074018 +1  179.0996483 +1 -176.4534904 +1     3     2     4
  O     1.13287117 +1  133.2494582 +1 -171.5841173 +1     4     2     1
  O     1.14145261 +1  134.8292007 +1  179.8253985 +1     5     2     1
  O     1.14151304 +1  134.9235596 +1 -179.6202892 +1     6     2     1
  O     1.14149028 +1  179.8480315 +1   93.3015820 +1     2     3     6