Accuracy

zr_ficlcr   5967 Zirconium F I Cl C (Geo)

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    #  Species Formula
  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
  5968 Niobium(I) iodide (Geo)NbI
  5969 Niobium(I) iodideNbI
  5970 Dimethyl niobium iodideC2H6NbI
  5971 Dimethyl niobium iodide (Geo)C2H6NbI
  5972 Molybdenum(I) iodide (Geo)MoI
  5973 Molybdenum(I) iodideMoI
  5974 Technetium(I) iodide (Geo)TcI
  5975 Technetium(I) iodideTcI
  5976 Technetium(III) oxide iodide (Geo)OTcI
  5977 Technetium(III) oxide iodideOTcI


REF: DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
  
 PM7
Zirconium F I Cl C
 <Zr-F> <Zr-I><> <Zr-Cl><><> <Zr-C> GR=B88_LYP
 Zr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     1.95200000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.77600000 +1  111.4717909 +1    0.0000000 +0     1     2     0
 Cl     2.39100000 +1  115.2101090 +1 -122.0022707 +1     1     2     3
  C     2.22200000 +1  110.5447941 +1  116.4113902 +1     1     2     3
  H     1.07785381 +1  105.7603848 +1 -178.8153740 +1     5     1     2
  H     1.07933837 +1  105.0335300 +1   61.6611561 +1     5     1     2
  H     1.07762322 +1  106.6578039 +1  -58.1725113 +1     5     1     2