PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

zr_ficlcr   5968 Zirconium F I Cl C (Geo)

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    #  Species Formula
  5958 Titanium C Cl Br I (Geo)CH3ClTiBrI
  5959 V(V)(CH3)BrClFI (Geo)CH3FClVBrI
  5960 Rubidium iodide (Geo)RbI
  5961 Rubidium iodideRbI
  5962 Strontium iodideSrI
  5963 Sr(II)(H2O)5.IH10O5SrI
  5964 Sr(II)(H2O)5.I (Geo)H10O5SrI
  5965 Yttrium(I) monoiodide (Geo)YI
  5966 Yttrium(I) iodideYI
  5967 Zirconium(I) iodide (Geo)ZrI
  5968 Zirconium F I Cl C (Geo) CH3FClZrI
  5969 Niobium(I) iodide (Geo)NbI
  5970 Niobium(I) iodideNbI
  5971 Dimethyl niobium iodideC2H6NbI
  5972 Dimethyl niobium iodide (Geo)C2H6NbI
  5973 Molybdenum(I) iodide (Geo)MoI
  5974 Molybdenum(I) iodideMoI
  5975 Technetium(I) iodide (Geo)TcI
  5976 Technetium(I) iodideTcI
  5977 Technetium(III) oxide iodide (Geo)OTcI
  5978 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