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

li(i)o4i (harcei)   5855 Li(I)O4I (HARCEI)

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    #  Species Formula
  5845 Acetyl iodideC2H3OI
  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.IH10LiO5I
  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


ΔHf: -240.8 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(I)O4I (HARCEI)
 H=-240.8 HR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.67964297 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.24967609 +1  122.0009812 +1    0.0000000 +0     1     2     0
  O     2.35127253 +1  100.4009062 +1   79.6992475 +1     1     2     3
  C     1.41408334 +1  121.2516909 +1 -123.1471003 +1     3     1     2
  C     1.42143161 +1  108.5204001 +1 -134.0933322 +1     3     1     5
  C     1.42281431 +1   98.8327481 +1  -91.2477104 +1     4     1     2
  C     1.41901258 +1  117.0173964 +1  121.2346018 +1     4     1     7
  H     1.10145938 +1  103.5512188 +1   45.3567123 +1     5     3     1
  H     1.09418135 +1  111.5969814 +1 -118.7211187 +1     5     3     9
  H     1.09588504 +1  110.2788735 +1 -123.6062708 +1     5     3    10
  H     1.10603221 +1  109.8212335 +1   76.2907453 +1     6     3     1
  H     1.10558547 +1  109.4722375 +1  120.1741105 +1     6     3    12
  H     1.11057600 +1  109.9112361 +1   58.5761957 +1     7     4     1
  H     1.10577354 +1  109.8022031 +1  119.8622062 +1     7     4    14
  H     1.09851084 +1  103.9172959 +1   56.8528539 +1     8     4     1
  H     1.09848934 +1  112.0582711 +1 -118.3093177 +1     8     4    16
  H     1.09455785 +1  109.6684600 +1 -123.4811716 +1     8     4    17
  O     2.24734543 +1  122.0079449 +1   99.9681658 +1     1     2     4
  O     2.35223306 +1  100.4487920 +1   79.7155674 +1     1     2    19
  C     1.41400506 +1  121.4016007 +1 -122.8734147 +1    19     1     2
  C     1.42138907 +1  108.6300993 +1 -134.3777285 +1    19     1    21
  C     1.42278709 +1   98.8087414 +1  -91.2169332 +1    20     1     2
  C     1.41909818 +1  116.9475062 +1  121.1949838 +1    20     1    23
  H     1.10149135 +1  103.5719184 +1   44.8872055 +1    21    19     1
  H     1.09420349 +1  111.6020979 +1 -118.7294795 +1    21    19    25
  H     1.09589748 +1  110.2598485 +1 -123.6014627 +1    21    19    26
  H     1.10606788 +1  109.8055896 +1   76.3588206 +1    22    19     1
  H     1.10556624 +1  109.4915449 +1  120.1897406 +1    22    19    28
  H     1.11050716 +1  109.9230335 +1   58.5923742 +1    23    20     1
  H     1.10577099 +1  109.8032796 +1  119.8687451 +1    23    20    30
  H     1.09849177 +1  103.9150161 +1   56.7975682 +1    24    20     1
  H     1.09843306 +1  112.0685059 +1 -118.3158256 +1    24    20    32
  H     1.09456612 +1  109.6464965 +1 -123.4771416 +1    24    20    33