Accuracy

k(plus)(h2o)5.i r   5886 K(+)(H2O)5.I (Geo)

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    #  Species Formula
  5876 N2PI (CORGAS) (Geo)C10H20N2PI
  5877 N4PI (SACMUM) (Geo)C6H12N4O2PI
  5878 Iodomethyl methyl sulfideC2H5SI
  5879 Iodine chloride (Geo)ClI
  5880 Iodine chlorideClI
  5881 Iodine monochlorideClI
  5882 1,2-ChloroiodoethaneC2H4ClI
  5883 1-Chloro-4-iodobutadieneC4H4ClI
  5884 Potassium iodide (Geo)KI
  5885 Potassium iodideKI
  5886 K(+)(H2O)5.I (Geo) H10O5KI
  5887 K(+)(H2O)5.IH10O5KI
  5888 K(I)O5NI (DUGHOC) (Geo)C13H27NO5KI
  5889 K(I)O5NI (DUGHOC)C13H27NO5KI
  5890 Calcium monoiodide (Geo)CaI
  5891 Calcium monoiodideCaI
  5892 Ca(++)(H2O)5.IH10O5CaI
  5893 Ca(++)(H2O)5.I (Geo)H10O5CaI
  5894 Scandium(I) iodideScI
  5895 Scandium(I) iodide (Geo)ScI
  5896 Scandium NH2 CH3 I (Geo)CH5NScI


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.
  
 PM7
K(+)(H2O)5.I
 <> <><> <><><> <K-I> GR=PW91D
  K     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     4.72115683 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.81402654 +1   29.7689627 +1    0.0000000 +0     1     2     0
  O     2.98241673 +1  129.8251782 +1  167.6828185 +1     1     2     3
  I     3.50683500 +1   61.3236186 +1   29.4826166 +1     4     1     2
  O     5.55278063 +1   28.7781203 +1   39.0183916 +1     1     2     4
  O     8.79969130 +1  120.0193876 +1  171.9784943 +1     1     2     6
  H     0.98292693 +1   92.7687879 +1  149.7705534 +1     2     1     3
  H     0.95200250 +1  114.1933530 +1  107.9457857 +1     2     1     8
  H     0.95006482 +1  134.9078748 +1 -151.4132241 +1     3     1     2
  H     0.98894400 +1  115.9601210 +1  151.5105369 +1     3     1    10
  H     0.96511325 +1  110.8502722 +1  -60.4427552 +1     4     1     5
  H     0.96654211 +1  110.3184320 +1  113.8729546 +1     4     1    12
  H     0.96553527 +1   73.1675594 +1  126.4159285 +1     6     1     2
  H     0.96733265 +1   74.9055555 +1  109.6056558 +1     6     1    14
  H     0.95566557 +1  127.3194518 +1  -32.5478637 +1     7     1     2
  H     0.95572338 +1  126.7572121 +1 -169.6859600 +1     7     1    16