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

li(plus)(h2o)5.i   5856 Li(+)(H2O)5.I

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    #  Species Formula
  5846 Iodomethyl methyl etherC2H5OI
  5847 1-Iodo-2-propanoneC3H5OI
  5848 3-Iodo-2-butanoneC4H7OI
  5849 Benzoyl iodideC7H5OI
  5850 Nitrosyl iodideNOI
  5851 2-Iodobenzoic acidC7H5O2I
  5852 3-Iodobenzoic acidC7H5O2I
  5853 4-Iodobenzoic acidC7H5O2I
  5854 Li(I)O4I (HARCEI) (Geo)H20LiC8O4I
  5855 Li(I)O4I (HARCEI)H20LiC8O4I
  5856 Li(+)(H2O)5.I H10LiO5I
  5857 Li(+)(H2O)5.I (Geo)H10LiO5I
  5858 Iodine fluoride (Geo)FI
  5859 Iodine fluorideFI
  5860 Trifluoroiodomethane (Geo)CF3I
  5861 TrifluoroiodomethaneCF3I
  5862 1,1,1-Trifluoro-2-iodoethaneC2H2F3I
  5863 Iodine pentafluoride (Geo)F5I
  5864 Iodine pentafluorideF5I
  5865 PentafluoroiodobenzeneC6F5I
  5866 Iodine heptafluoride (Geo)F7I


ΔHf: -342.5 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.
  
 PM7
Li(+)(H2O)5.I
 H=-342.5 HR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     3.85000034 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.92735534 +1   62.8478492 +1    0.0000000 +0     1     2     0
  O     2.35911984 +1  170.7852552 +1   76.0056170 +1     1     2     3
  I     2.67262668 +1   74.8412155 +1   -0.4792543 +1     1     2     4
  O     3.99939895 +1   39.9381749 +1   72.9539683 +1     1     2     5
  O     2.14479343 +1   42.1203130 +1  166.5164250 +1     1     2     6
  H     0.97329829 +1   73.7417529 +1 -153.4575704 +1     2     1     3
  H     0.95655565 +1  104.1384121 +1  101.2323417 +1     2     1     8
  H     0.96126715 +1  112.3803953 +1   41.1575609 +1     3     1     2
  H     0.96454031 +1   69.5454578 +1   97.5829109 +1     3     1    10
  H     0.95728914 +1  138.4605257 +1 -152.3002270 +1     4     1     2
  H     0.96540987 +1  113.7035632 +1  159.1477074 +1     4     1    12
  H     0.95756520 +1  179.9930974 +1  103.9371821 +1     6     1     2
  H     0.96504292 +1   74.1384861 +1  135.4831143 +1     6     1    14
  H     0.98084939 +1  111.8109172 +1   -7.1738719 +1     7     1     2
  H     0.97263291 +1  116.8051299 +1  119.2611193 +1     7     1    16