Accuracy

1-bromo-4-iodobutadiene   5954 1-Bromo-4-iodobutadiene

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    #  Species Formula
  5944 Iodogermane (Geo)H3GeI
  5945 IodogermaneH3GeI
  5946 GeO2I (IACGER) (Geo)C5H7O2GeI
  5947 GeO2I (IACGER)C5H7O2GeI
  5948 GeC2S2I (KADKUV) (Geo)C5H12NS2GeI
  5949 GeC2S2I (KADKUV)C5H12NS2GeI
  5950 As(V)IC2As(+) (FARRAR) (Geo)C4H12As2I
  5951 As(V)IC2As(+) (FARRAR)C4H12As2I
  5952 Iodine bromide (Geo)BrI
  5953 Iodine bromideBrI
  5954 1-Bromo-4-iodobutadiene C4H4BrI
  5955 1-Bromo-4-iodobutadiene (Geo)C4H4BrI
  5956 Titanium PH2 SH Br I (Geo)H3PSTiBrI
  5957 Titanium C Cl Br I (Geo)CH3ClTiBrI
  5958 V(V)(CH3)BrClFI (Geo)CH3FClVBrI
  5959 Rubidium iodide (Geo)RbI
  5960 Rubidium iodideRbI
  5961 Strontium iodideSrI
  5962 Sr(II)(H2O)5.IH10O5SrI
  5963 Sr(II)(H2O)5.I (Geo)H10O5SrI
  5964 Yttrium(I) monoiodide (Geo)YI


ΔHf: 57.4 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
1-Bromo-4-iodobutadiene
 H=57.4 HR=PW91D
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     4.35909571 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.10380553 +1   59.5300596 +1    0.0000000 +0     1     2     0
  C     1.89435750 +1   64.3777390 +1  -80.7633810 +1     2     1     3
  C     1.33098972 +1  123.7444931 +1   48.2074134 +1     3     1     2
  C     1.32985404 +1  121.8972903 +1   50.4231327 +1     4     2     1
  H     1.09833258 +1  120.8637934 +1 -179.6990870 +1     6     4     2
  H     1.08158932 +1  112.1166697 +1 -129.2348170 +1     4     2     1
  H     1.09952480 +1  120.1792702 +1 -178.9127855 +1     5     3     1
  H     1.08327867 +1  111.4070921 +1 -131.2260839 +1     3     1     2