Accuracy

li(i)o4br (cesjuf)   4141 Li(I)O4Br (CESJUF)

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    #  Species Formula
  4131 (MeCN)7.Br(-)C14H21N7Br
  4132 Bromine oxideOBr
  4133 Hypobromous acidHOBr
  4134 Bromoketene (Geo)HC2OBr
  4135 Acetyl bromideC2H3OBr
  4136 Acetyl bromide (Geo)C2H3OBr
  4137 Benzoyl bromideC7H5OBr
  4138 BrNO (Geo)NOBr
  4139 Nitrosyl bromideNOBr
  4140 Li(I)O4Br (CESJUF) (Geo)H20LiC8O4Br
  4141 Li(I)O4Br (CESJUF) H20LiC8O4Br
  4142 Li(+)(H2O)5.BrH10LiO5Br
  4143 Li(+)(H2O)5.Br (Geo)H10LiO5Br
  4144 Bromine fluoride (Geo)FBr
  4145 Bromine fluorideFBr
  4146 Perbromyl fluoride (Geo)O3FBr
  4147 BromodifluoroboraneBF2Br
  4148 BromodifluoromethaneHCF2Br
  4149 1-Bromo-1,1-difluoroethaneC2H3F2Br
  4150 Bromine trifluoride (Geo)F3Br
  4151 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