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

li(i)o4br (cesjuf)   4143 Li(I)O4Br (CESJUF)

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    #  Species Formula
  4133 (MeCN)7.Br(-)C14H21N7Br
  4134 Bromine oxideOBr
  4135 Hypobromous acidHOBr
  4136 Bromoketene (Geo)HC2OBr
  4137 Acetyl bromideC2H3OBr
  4138 Acetyl bromide (Geo)C2H3OBr
  4139 Benzoyl bromideC7H5OBr
  4140 BrNO (Geo)NOBr
  4141 Nitrosyl bromideNOBr
  4142 Li(I)O4Br (CESJUF) (Geo)H20LiC8O4Br
  4143 Li(I)O4Br (CESJUF) H20LiC8O4Br
  4144 Li(+)(H2O)5.BrH10LiO5Br
  4145 Li(+)(H2O)5.Br (Geo)H10LiO5Br
  4146 Bromine fluoride (Geo)FBr
  4147 Bromine fluorideFBr
  4148 Perbromyl fluoride (Geo)O3FBr
  4149 BromodifluoroboraneBF2Br
  4150 BromodifluoromethaneHCF2Br
  4151 1-Bromo-1,1-difluoroethaneC2H3F2Br
  4152 Bromine trifluoride (Geo)F3Br
  4153 Bromine trifluorideF3Br


ΔHf: -254.7 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)O4Br (CESJUF)
 H=-254.7 HR=PW91D
 Br     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Li     2.43293727 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.24166115 +1  120.8731586 +1    0.0000000 +0     2     1     0
  O     2.32128609 +1   98.6453540 +1   79.6627255 +1     2     1     3
  C     1.41374291 +1  122.0504326 +1 -126.4853332 +1     3     2     1
  C     1.42166639 +1  107.7898417 +1 -134.1883773 +1     3     2     5
  C     1.42302244 +1   97.5750803 +1  -88.5554875 +1     4     2     1
  C     1.41935433 +1  115.2492546 +1  119.6130734 +1     4     2     7
  H     1.10143252 +1  103.4613708 +1   46.5313998 +1     5     3     2
  H     1.09592897 +1  110.3171517 +1  117.6159378 +1     5     3     9
  H     1.09418336 +1  111.5749245 +1  123.6309927 +1     5     3    10
  H     1.10566934 +1  109.3440022 +1 -161.4725598 +1     6     3     2
  H     1.10606073 +1  109.9313343 +1 -120.2325640 +1     6     3    12
  H     1.10595088 +1  109.6892061 +1  176.6824745 +1     7     4     2
  H     1.11136303 +1  110.0675423 +1 -119.8049120 +1     7     4    14
  H     1.09441399 +1  109.6989142 +1  179.4972247 +1     8     4     2
  H     1.09822904 +1  103.8044894 +1 -118.2278168 +1     8     4    16
  H     1.09967026 +1  111.9630577 +1 -118.1614113 +1     8     4    17
  O     2.24204781 +1  122.1912621 +1  100.1511352 +1     2     1     4
  C     1.41378266 +1  122.0594926 +1 -126.4559627 +1    19     2     1
  H     1.10152655 +1  103.4386445 +1   46.9652162 +1    20    19     2
  H     1.09590596 +1  110.3371522 +1  117.6048464 +1    20    19    21
  H     1.09418383 +1  111.5657548 +1  123.6356534 +1    20    19    22
  C     1.42181973 +1  107.7090581 +1 -134.0511889 +1    19     2    20
  C     1.53090822 +1  104.6614032 +1  -42.1737996 +1    24    19     2
  O     1.42274583 +1  104.4971092 +1   77.2159578 +1    25    24    19
  C     1.41943922 +1  112.7865113 +1  174.1059512 +1    26    25    24
  H     1.09428150 +1  109.7208833 +1  -69.6002555 +1    27    26    25
  H     1.09842829 +1  103.7965561 +1 -118.2874040 +1    27    26    28
  H     1.09964533 +1  111.9483741 +1 -118.0927267 +1    27    26    29
  H     1.10588297 +1  110.9584916 +1  118.2309907 +1    25    24    26
  H     1.11123457 +1  112.5964058 +1  122.3496777 +1    25    24    31
  H     1.10562619 +1  109.3308883 +1 -119.3491062 +1    24    19    25
  H     1.10609324 +1  109.8947407 +1 -120.1970704 +1    24    19    33