Accuracy

li(i)2br2o4 (decxeo01)   4281 Li(I)2Br2O4 (DECXEO01)

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    #  Species Formula
  4271 1,1-DibromoethaneC2H4Br2
  4272 1,4-DibromobutaneC4H8Br2
  4273 Li(I)2Br2N4 (SAJVEE01) (Geo)C12H32Li2N4Br2
  4274 Li(I)2Br2N4 (SAJVEE01)C12H32Li2N4Br2
  4275 Carbonyl bromideCOBr2
  4276 Carbonyl bromide (Geo)COBr2
  4277 1,2-Dibromocyclobutene-3,4-dione (Geo)C4O2Br2
  4278 Be(II)O2Br2 (QQQDPY01) (Geo)H20BeC8O2Br2
  4279 Be(II)O2Br2 (QQQDPY01)H20BeC8O2Br2
  4280 Li(I)2Br2O4 (DECXEO01) (Geo)C12H24Li2O4Br2
  4281 Li(I)2Br2O4 (DECXEO01) C12H24Li2O4Br2
  4282 DibromofluoroboraneBFBr2
  4283 DifluorodibromomethaneCF2Br2
  4284 1,2-DibromotetrafluoroethaneC2F4Br2
  4285 Sodium bromide, dimer (Geo)Na2Br2
  4286 Sodium bromide, dimerNa2Br2
  4287 Magnesium dibromideMgBr2
  4288 Magnesium dibromide (Geo)MgBr2
  4289 Mg(II)O2Br2 (MGBEET) (Geo)C8H20O2MgBr2
  4290 Mg(II)O2Br2 (MGBEET)C8H20O2MgBr2
  4291 Mg(II)O5Br2 (GUPJAC) (Geo)C10H22O5MgBr2


ΔHf: -388.5 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(I)2Br2O4 (DECXEO01)
 H=-388.5 HR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Li     3.70314452 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.68428542 +1   43.6540928 +1    0.0000000 +0     2     1     0
  O     2.07823443 +1  111.2780289 +1   63.0317606 +1     2     1     3
  C     4.03294043 +1   90.0553772 +1 -110.8489778 +1     2     1     4
  C     1.49483105 +1   33.4668659 +1  -87.8142510 +1     5     2     1
  C     1.49364222 +1  117.7947042 +1  136.1535978 +1     6     5     2
  O     1.21400584 +1  120.6057664 +1  178.8453293 +1     6     5     7
  H     3.20227092 +1  140.0933550 +1  -53.0151448 +1     4     2     1
  H     1.77701938 +1   52.5770584 +1  109.7978816 +1     9     4     2
  H     1.77211737 +1   59.7988292 +1  -80.3679782 +1    10     9     4
  H     2.71598302 +1   61.1060267 +1  165.5425027 +1     9     4    10
  H     1.77700872 +1   76.3315142 +1   81.1027888 +1    12     9     4
  H     1.76942523 +1   59.8174196 +1 -129.4663951 +1    13    12     9
  H     1.10674205 +1   91.4959848 +1  125.3125798 +1     5     2     6
  H     1.09943958 +1   92.1779734 +1  106.4890148 +1     5     2    15
  H     1.09508103 +1  146.4684374 +1  128.5001961 +1     5     2    16
  H     1.09675829 +1  112.0839421 +1   52.3221006 +1     7     6     5
  H     1.10261291 +1  112.5441783 +1  121.2409904 +1     7     6    18
  H     1.10459781 +1  110.9457042 +1  119.3427159 +1     7     6    19
 Br     2.66917786 +1   43.4320998 +1  177.6092615 +1     1     2     3
  O     2.08178772 +1  106.4859748 +1   70.3828835 +1     1     2    21
  O     2.07388525 +1  115.8781424 +1 -128.4131681 +1     1     2    22
  C     1.21353840 +1  122.6445299 +1   -1.9864809 +1    22     1     2
  C     1.21337895 +1  119.9817914 +1   69.5441949 +1    23     1     2
  C     1.49461879 +1  120.6347008 +1 -115.7829253 +1    24    22     1
  C     1.49362117 +1  121.4549646 +1 -179.1337899 +1    24    22    26
  C     1.49548014 +1  120.5439594 +1 -121.4028501 +1    25    23     1
  C     1.49443355 +1  121.7007410 +1 -178.6878177 +1    25    23    28
  H     1.10730659 +1  109.7413525 +1   99.6392495 +1    26    24    22
  H     1.09929268 +1  111.8944891 +1 -117.7403064 +1    26    24    30
  H     1.09475377 +1  113.1775763 +1 -122.6788532 +1    26    24    31
  H     1.09642728 +1  112.2505300 +1  128.9704630 +1    27    24    22
  H     1.10248124 +1  112.3734033 +1 -121.3491448 +1    27    24    33
  H     1.10542546 +1  111.0323910 +1 -119.1725752 +1    27    24    34
  H     1.10622252 +1  109.7152230 +1  100.4931336 +1    28    25    23
  H     1.09496665 +1  112.9484837 +1  119.4351139 +1    28    25    36
  H     1.09964234 +1  111.8033148 +1  122.4033858 +1    28    25    37
  H     1.09729921 +1  111.6631799 +1  117.1702157 +1    29    25    23
  H     1.10327436 +1  111.0251955 +1  119.7417452 +1    29    25    39
  H     1.10337199 +1  112.6789981 +1  119.4459977 +1    29    25    40
  C     1.09485684 +1   32.7154026 +1  148.3741416 +1     9     4    12
  C     1.21376174 +1  119.6826779 +1  -20.7015932 +1     4     2     9
  C     1.10250218 +1   36.0628570 +1   39.0528555 +1    13    12    14