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

k(plus)(h2o)5.i   5888 K(+)(H2O)5.I

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    #  Species Formula
  5878 N4PI (SACMUM) (Geo)C6H12N4O2PI
  5879 Iodomethyl methyl sulfideC2H5SI
  5880 Iodine chloride (Geo)ClI
  5881 Iodine chlorideClI
  5882 Iodine monochlorideClI
  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.I H10O5KI
  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


ΔHf: -336.9 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.
  
 PM7
K(+)(H2O)5.I
 H=-336.9 HR=PW91D
  K     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     4.69255880 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     4.53867981 +1   33.8452983 +1    0.0000000 +0     1     2     0
  O     4.62023036 +1   89.3507732 +1  126.7475384 +1     1     2     3
  I     3.70819073 +1   46.6583923 +1  -41.3844140 +1     4     1     2
  O     2.86473942 +1  112.9994193 +1   22.5152126 +1     1     2     4
  O     2.82998171 +1   31.8307484 +1  146.7971188 +1     1     2     6
  H     0.95841826 +1  167.5916436 +1 -178.8082049 +1     2     1     3
  H     0.96878406 +1   68.4100249 +1   63.5547816 +1     2     1     8
  H     0.96845800 +1   89.8089398 +1    6.3678807 +1     3     1     2
  H     0.96132446 +1   77.9014461 +1  105.3561890 +1     3     1    10
  H     0.96711143 +1   89.8413506 +1  -58.1519225 +1     4     1     5
  H     0.96829505 +1   79.0310467 +1   -2.4635135 +1     4     1     7
  H     0.98642593 +1  113.9725914 +1  -47.5247436 +1     6     1     2
  H     0.94938075 +1  136.8407139 +1  152.6503927 +1     6     1    14
  H     0.96432667 +1  118.7913684 +1  -35.0483042 +1     7     1     2
  H     0.98694033 +1  111.3733794 +1  116.7711077 +1     7     1    16