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

nb(ch3)2ir   5972 Dimethyl niobium iodide (Geo)

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    #  Species Formula
  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
  5979 Tc(CO)5IC5O5TcI
  5980 Tc(CO)5I (Geo)C5O5TcI
  5981 Ruthenium(I) iodide (Geo)RuI
  5982 Ruthenium(I) iodideRuI


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.
  
 SHIFT=80 PM7
Dimethyl niobium iodide
 <Nb-C> <><> <Nb-I> <C-Nb-I> GR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.12740800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.05040095 +1  103.9704587 +1    0.0000000 +0     1     2     0
  I     2.68558100 +1  119.0557750 +1  121.7619300 +1     1     2     3
  H     1.11737698 +1  111.4373090 +1 -129.1502753 +1     2     1     3
  H     1.11378721 +1  112.1427516 +1  118.7292786 +1     2     1     5
  H     1.11574957 +1  111.7481365 +1  120.8815355 +1     2     1     6
  H     1.12943168 +1  111.8245182 +1  129.1984097 +1     3     1     2
  H     1.12721350 +1  113.1631555 +1  120.1017664 +1     3     1     8
  H     1.12428119 +1  113.7975717 +1  121.3138894 +1     3     1     9