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

iridium(iii) hexacyanide   7586 Iridium(III) hexacyanide

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    #  Species Formula
  7576 Os(CO)4I2 (Geo)C4O4I2Os
  7577 Osmium(III) triiodideI3Os
  7578 Tetraiodo-fluoro-nitrosyl-osmium, dianion OsI4F(NO)(=) (Geo)NOFI4Os
  7579 Os2(C8H8)(CO)6C14H8O6Os2
  7580 Os2(C8H8)(CO)6 (Geo)C14H8O6Os2
  7581 Iridium, cationIr
  7582 Iridium, atomIr
  7583 Ir(II)(NH3)6H18N6Ir
  7584 Ir(II)(NH3)6 (Geo)H18N6Ir
  7585 Iridium(III) hexacyanide (Geo)C6N6Ir
  7586 Iridium(III) hexacyanide C6N6Ir
  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


ΔHf: 255.5 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.: -4.4 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=-3 SYMMETRY PM7
Iridium(III) hexacyanide
 I=-4.374 IR=PW91D H=255.5 HR=PW91D
 Ir     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.96481172 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.96481172 +0   90.0016845 +1    0.0000000 +0     1     2     0
  C     1.96481172 +0   89.9966356 +1 -179.8343097 +1     1     2     3
  C     1.96481172 +0   89.9995800 +1  179.9947062 +1     1     4     2
  C     1.96481172 +0   89.9988999 +1  -89.9470042 +1     1     2     4
  C     1.96481172 +0   90.0021410 +1  179.9986879 +1     1     2     6
  N     1.17500785 +1  135.0009077 +1  179.9924612 +1     2     3     1
  N     1.17503551 +1  134.9977001 +1 -179.9167286 +1     4     2     1
  N     1.17500802 +1  179.9994540 +1  150.8512417 +1     5     1     3
  N     1.17506013 +1  135.0022335 +1 -179.8917843 +1     6     2     1
  N     1.17497678 +1  135.0011655 +1 -179.8698217 +1     7     2     1
  N     1.17498783 +1  134.9994967 +1  179.9844812 +1     3     2     1