Accuracy

ir(iii)(ox)3r   7599 Ir(III)(ox)3 (Geo)

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    #  Species Formula
  7589 Ir(Acac)(CO)2 (Geo)C7H7O4Ir
  7590 Ir(CO)5 cation (Geo)C5O5Ir
  7591 Iridium pentacarbonyl, cation (Geo)C5O5Ir
  7592 Iridium pentacarbonyl, cationC5O5Ir
  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
  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


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 PM7
Ir(III)(ox)3
 <Ir-O> GR=PW91D
 Ir     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.13971500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.12857737 +1   75.5126035 +1    0.0000000 +0     1     2     0
  O     2.12942983 +1  102.7214478 +1  -75.4475826 +1     1     2     3
  O     2.12738075 +1  177.7431177 +1   42.6349444 +1     1     2     4
  O     2.12871927 +1  102.4927212 +1  178.5361577 +1     1     2     3
  O     2.12853684 +1   79.3029153 +1  -72.5190561 +1     1     2     6
  C     1.28385489 +1  117.9364404 +1    0.2723142 +1     2     1     3
  C     1.28455141 +1  118.2796955 +1    0.1554945 +1     3     1     2
  C     1.28437355 +1  118.1184344 +1  179.0799790 +1     4     1     2
  C     1.28479740 +1  118.1731851 +1  -75.8036308 +1     5     1     3
  C     1.28449396 +1  118.1218480 +1  -75.2388883 +1     6     1     2
  C     1.28451780 +1  118.1225656 +1  106.3811552 +1     7     1     2
  O     1.22434719 +1  123.8501486 +1  179.0060276 +1    12     6     1
  O     1.22434879 +1  123.8490456 +1  178.7697814 +1    13     7     1
  O     1.22437554 +1  123.8847444 +1  178.6760806 +1    10     4     1
  O     1.22429697 +1  123.8267174 +1  179.3043451 +1    11     5     1
  O     1.22455769 +1  123.8908685 +1  178.8929517 +1     8     2     1
  O     1.22449884 +1  123.7876335 +1  178.9845660 +1     9     3     1