Accuracy

ir(ii)(h2o)6   7595 Ir(II)(H2O)6

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    #  Species Formula
  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, cationC5O5Ir
  7593 Iridium(III) hexaquo (Geo)H12O6Ir
  7594 Iridium(III) hexaquoH12O6Ir
  7595 Ir(II)(H2O)6 H12O6Ir
  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


ΔHf: 162.1 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.
  
 RELSCF=100 CHARGE=2 UHF SHIFT=80 PM7
Ir(II)(H2O)6
 H=162.1 HR=PW91D
 Ir     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.17524607 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.17443446 +1  105.9593042 +1    0.0000000 +0     1     2     0
  O     2.17551344 +1   74.1091271 +1   67.9728875 +1     1     2     3
  O     2.17462609 +1   74.0657534 +1  112.1686848 +1     1     2     4
  O     2.17541160 +1  105.9618304 +1   67.8766159 +1     1     2     5
  O     2.17420696 +1   73.9197285 +1  179.9951385 +1     1     6     2
  H     1.00383178 +1  119.3991589 +1   53.5384695 +1     2     1     3
  H     1.01250920 +1  114.1353267 +1  121.1277705 +1     2     1     8
  H     1.01248856 +1  114.2801686 +1    5.6124816 +1     7     1     3
  H     1.00366153 +1  119.6979461 +1  121.5515106 +1     7     1    10
  H     1.01198072 +1  114.4638517 +1    5.4515200 +1     4     1     2
  H     1.00310767 +1  120.0662404 +1  122.2678460 +1     4     1    12
  H     1.01235806 +1  114.3249294 +1  174.6978283 +1     6     1     2
  H     1.00350011 +1  120.0286850 +1 -121.9823414 +1     6     1    14
  H     1.01250951 +1  114.1584014 +1   62.1919838 +1     3     1     2
  H     1.00366005 +1  119.8176729 +1 -121.6062667 +1     3     1    16
  H     1.01224098 +1  114.3541140 +1  117.5361520 +1     5     1     2
  H     1.00338857 +1  119.8825264 +1  121.8885053 +1     5     1    18