Accuracy

ti_cclibrr   5957 Titanium C Cl Br I (Geo)

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    #  Species Formula
  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-iodobutadieneC4H4BrI
  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
  5965 Yttrium(I) iodideYI
  5966 Zirconium(I) iodide (Geo)ZrI
  5967 Zirconium F I Cl C (Geo)CH3FClZrI


REF: DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
  
 PM7
Titanium C Cl Br I
 <Ti-Cl> <Ti-C><> <Ti-Br><><> <Ti-I> GR=B88_LYP
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.22600000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.07700000 +1  106.4787969 +1    0.0000000 +0     1     2     0
 Br     2.37700000 +1  121.9982431 +1 -122.5585351 +1     1     2     3
  I     2.60100000 +1  109.4804425 +1  112.0085369 +1     1     2     3
  H     1.10528698 +1  109.4365376 +1 -178.4841502 +1     3     1     2
  H     1.10405688 +1  111.2017727 +1   62.0333591 +1     3     1     2
  H     1.10390139 +1  112.7300294 +1  -58.5148443 +1     3     1     2