PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

ir(ii)(h2o)6r   7597 Ir(II)(H2O)6 (Geo)

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    #  Species Formula
  7587 Ir(Cp)(CO)2 (WAMWEM) (Geo)C12H15O2Ir
  7588 Iridium tetracarbonyl, anion (Geo)C4O4Ir
  7589 Iridium tetracarbonyl, anionC4O4Ir
  7590 Ir(Acac)(CO)2 (Geo)C7H7O4Ir
  7591 Ir(CO)5 cation (Geo)C5O5Ir
  7592 Iridium pentacarbonyl, cation (Geo)C5O5Ir
  7593 Iridium pentacarbonyl, cationC5O5Ir
  7594 Iridium(III) hexaquo (Geo)H12O6Ir
  7595 Iridium(III) hexaquoH12O6Ir
  7596 Ir(II)(H2O)6H12O6Ir
  7597 Ir(II)(H2O)6 (Geo) H12O6Ir
  7598 Ir(CO)6(3+) (XOLYIG) (Geo)C6O6Ir
  7599 Ir(III)O6 (QQQCXJ01) (Geo)C15H21O6Ir
  7600 Ir(III)(ox)3 (Geo)C6O12Ir
  7601 Iridium(I) fluorideFIr
  7602 Iridium(III) oxide fluorideOFIr
  7603 Iridium(III) oxide fluoride (Geo)OFIr
  7604 Iridium hexafluoride (Geo)F6Ir
  7605 Ir(III)F6 d6 (Geo)F6Ir
  7606 Ir(C6F6)(Cp) (PADLUB) (Geo)C11H5F6Ir
  7607 Ir(C6F6)(C2H4)(Cp) (PADLOV) (Geo)C13H9F6Ir


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=2 UHF SHIFT=80 RELSCF=100 PM7
Ir(II)(H2O)6
 <Ir-O> <><> <Ir-O'> GR=PW91D
 Ir     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.16530200 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.14255908 +1   72.1478278 +1    0.0000000 +0     1     2     0
  O     2.59440900 +1  106.0738416 +1   54.2600023 +1     1     2     3
  O     2.15491562 +1  108.5023179 +1  124.6695668 +1     1     2     4
  O     2.25098720 +1   74.6661153 +1   63.7791522 +1     1     2     5
  O     2.15029530 +1  104.8673206 +1 -178.9505376 +1     1     6     2
  H     1.01279509 +1  114.8581689 +1    5.1532275 +1     2     1     3
  H     1.00611334 +1  115.8156009 +1 -118.1477200 +1     2     1     8
  H     1.00601431 +1  115.8760572 +1  -81.0236903 +1     7     1     3
  H     1.01265788 +1  114.4695641 +1 -117.7510872 +1     7     1    10
  H     0.98212079 +1  126.4457698 +1   47.0886780 +1     4     1     2
  H     0.98316967 +1  122.2985044 +1  142.2398590 +1     4     1    12
  H     0.99980284 +1  120.9998375 +1  125.3696213 +1     6     1     2
  H     1.00536724 +1  116.2885706 +1 -124.4340088 +1     6     1    14
  H     1.03231463 +1  106.8744793 +1  120.1902677 +1     3     1     2
  H     1.00361080 +1  116.9863084 +1  114.8873418 +1     3     1    16
  H     1.01386636 +1  113.7357120 +1   61.4368202 +1     5     1     2
  H     1.00402153 +1  116.8871512 +1 -120.1297717 +1     5     1    18