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

ca(plusplus)(h2o)5.i   5893 Ca(++)(H2O)5.I

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    #  Species Formula
  5883 1,2-ChloroiodoethaneC2H4ClI
  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.I H10O5CaI
  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


ΔHf: -236.1 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.
  
 CHARGE=1 PM7
Ca(++)(H2O)5.I
 H=-236.1 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.31357165 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.31801243 +1   92.7163374 +1    0.0000000 +0     1     2     0
  O     2.35237509 +1  173.4184675 +1  140.7284183 +1     1     2     3
  I     2.78215003 +1   88.0482917 +1  -49.1689586 +1     1     2     4
  O     2.32662257 +1  101.1740445 +1   95.5826878 +1     1     2     5
  O     2.28181731 +1   89.3673108 +1   72.6449412 +1     1     2     6
  H     0.96889863 +1  131.9400079 +1   91.6346723 +1     2     1     3
  H     0.97834193 +1  123.9710316 +1 -178.4874996 +1     2     1     8
  H     0.96872650 +1  133.4765103 +1 -103.4640780 +1     3     1     2
  H     0.97856506 +1  122.6066699 +1 -176.7123079 +1     3     1    10
  H     0.97051016 +1  130.3244266 +1  157.3487993 +1     4     1     2
  H     0.97921189 +1  121.9830682 +1  153.0381995 +1     4     1    12
  H     0.97639735 +1  120.7913746 +1 -170.4561541 +1     6     1     2
  H     0.97582814 +1  125.4740526 +1  138.9338820 +1     6     1    14
  H     0.97583245 +1  121.5431199 +1 -101.0969103 +1     7     1     2
  H     0.96824422 +1  133.7336815 +1  176.1633824 +1     7     1    16