Accuracy

li(plus)(h2o)5.ir   5856 Li(+)(H2O)5.I (Geo)

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    #  Species Formula
  5846 1-Iodo-2-propanoneC3H5OI
  5847 3-Iodo-2-butanoneC4H7OI
  5848 Benzoyl iodideC7H5OI
  5849 Nitrosyl iodideNOI
  5850 2-Iodobenzoic acidC7H5O2I
  5851 3-Iodobenzoic acidC7H5O2I
  5852 4-Iodobenzoic acidC7H5O2I
  5853 Li(I)O4I (HARCEI) (Geo)H20LiC8O4I
  5854 Li(I)O4I (HARCEI)H20LiC8O4I
  5855 Li(+)(H2O)5.IH10LiO5I
  5856 Li(+)(H2O)5.I (Geo) H10LiO5I
  5857 Iodine fluoride (Geo)FI
  5858 Iodine fluorideFI
  5859 Trifluoroiodomethane (Geo)CF3I
  5860 TrifluoroiodomethaneCF3I
  5861 1,1,1-Trifluoro-2-iodoethaneC2H2F3I
  5862 Iodine pentafluoride (Geo)F5I
  5863 Iodine pentafluorideF5I
  5864 PentafluoroiodobenzeneC6F5I
  5865 Iodine heptafluoride (Geo)F7I
  5866 Iodine heptafluorideF7I


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
 <Li-O> <><> <><><> <Li-I> GR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.19902800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.78204655 +1   52.1772417 +1    0.0000000 +0     1     2     0
  O     2.47580620 +1  179.9976746 +1   84.3653035 +1     1     2     3
  I     3.43163300 +1   87.8646835 +1   12.2085714 +1     1     2     4
  O     2.94100076 +1   50.2526282 +1   83.5848611 +1     1     2     5
  O     2.43840890 +1   76.9560938 +1  124.5628402 +1     1     2     6
  H     0.96328951 +1  106.4469261 +1  142.1609749 +1     2     1     3
  H     0.96413716 +1   95.9135997 +1  107.3543907 +1     2     1     8
  H     0.96571625 +1  103.3803008 +1   -0.7545011 +1     3     1     2
  H     0.95873619 +1  105.4349336 +1  110.3491880 +1     3     1    10
  H     0.95677666 +1  139.0414911 +1 -129.6949550 +1     4     1     2
  H     0.96490577 +1  109.3443647 +1  146.0560978 +1     4     1    12
  H     0.95821942 +1  129.1720713 +1  138.4607894 +1     6     1     2
  H     0.96671347 +1   97.4364073 +1  116.0604055 +1     6     1    14
  H     0.96413565 +1   97.6033530 +1   -8.2750116 +1     7     1     2
  H     0.96819785 +1  107.5159636 +1  106.5183790 +1     7     1    16