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

ca(plusplus)(h2o)5.ir   5894 Ca(++)(H2O)5.I (Geo)

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    #  Species Formula
  5884 1-Chloro-4-iodobutadieneC4H4ClI
  5885 Potassium iodide (Geo)KI
  5886 Potassium iodideKI
  5887 K(+)(H2O)5.I (Geo)H10O5KI
  5888 K(+)(H2O)5.IH10O5KI
  5889 K(I)O5NI (DUGHOC) (Geo)C13H27NO5KI
  5890 K(I)O5NI (DUGHOC)C13H27NO5KI
  5891 Calcium monoiodide (Geo)CaI
  5892 Calcium monoiodideCaI
  5893 Ca(++)(H2O)5.IH10O5CaI
  5894 Ca(++)(H2O)5.I (Geo) H10O5CaI
  5895 Scandium(I) iodideScI
  5896 Scandium(I) iodide (Geo)ScI
  5897 Scandium NH2 CH3 I (Geo)CH5NScI
  5898 Scandium(III) oxide iodideOScI
  5899 Scandium(III) oxide iodide (Geo)OScI
  5900 TiITiI
  5901 Titanium(I) iodide (Geo)TiI
  5902 Titanium(I) iodideTiI
  5903 Ti(III)Cp2I (PEMKOH) (Geo)C18H26TiI
  5904 Ti(III)Cp2I (PEMKOH)C18H26TiI


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=1 PM7
Ca(++)(H2O)5.I
 <Ca-O> <><> <><><> <Ca-I> GR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.42119800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.28588808 +1   96.3235067 +1    0.0000000 +0     1     2     0
  O     2.31193092 +1  160.7598293 +1  138.3465958 +1     1     2     3
  I     2.99995700 +1   84.0112554 +1  -54.7052939 +1     1     2     4
  O     2.28616886 +1   89.8595097 +1   88.7974877 +1     1     2     5
  O     2.29000178 +1   92.3749079 +1   89.6210945 +1     1     2     6
  H     0.96566940 +1  133.5786580 +1   96.7111201 +1     2     1     3
  H     0.97608153 +1  121.8830634 +1 -174.8194977 +1     2     1     8
  H     0.96938441 +1  133.7095647 +1  -96.2111199 +1     3     1     2
  H     0.98286642 +1  122.4576116 +1  178.0105830 +1     3     1    10
  H     0.97084805 +1  130.9290420 +1  145.9862525 +1     4     1     2
  H     0.98172454 +1  121.9603935 +1  156.0208966 +1     4     1    12
  H     0.97686545 +1  122.3682018 +1 -167.2853022 +1     6     1     2
  H     0.97810234 +1  124.1467814 +1  139.3225217 +1     6     1    14
  H     0.97524763 +1  124.4307535 +1  -91.2519211 +1     7     1     2
  H     0.97095324 +1  131.2842180 +1  173.1265751 +1     7     1    16