Accuracy

technetium(iii) oxide iodide   5977 Technetium(III) oxide iodide

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    #  Species Formula
  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 iodide OTcI
  5978 Tc(CO)5IC5O5TcI
  5979 Tc(CO)5I (Geo)C5O5TcI
  5980 Ruthenium(I) iodide (Geo)RuI
  5981 Ruthenium(I) iodideRuI
  5982 RuC9I (BEPJEL) (Geo)C9H11RuI
  5983 RuC9I (BEPJEL)C9H11RuI
  5984 Ru(Cp)2I(+) (RUTCIT10) (Geo)C10H10RuI
  5985 Ru(Cp)2I(+) (RUTCIT10)C10H10RuI
  5986 Ru(CO)3(C3H6)IC6H5O3RuI
  5987 Ru(CO)3(C3H6)I (Geo)C6H5O3RuI


ΔHf: 68.1 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.
Dipole: 2.1 Debye,     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.
I.P.: 4.9 eV,     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
Technetium(III) oxide iodide
 I=4.860 IR=PW91D D=2.117 DR=PW91D H=68.1 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.67444846 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.63016157 +1  179.8191368 +1    0.0000000 +0     1     2     0