Accuracy

gah3-hir   5943 GaH3-HI, complex (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  5933 Methyl nickel(II) iodide (Geo)CH3NiI
  5934 Nickel I Cl (Geo)ClNiI
  5935 Copper(I) iodideCuI
  5936 Copper(I) iodide (Geo)CuI
  5937 Copper(III) oxide iodideOCuI
  5938 Copper(III) oxide iodide (Geo)OCuI
  5939 Zn(II)N4I(+) (ZNETAM10) (Geo)C6H18N4ZnI
  5940 Zn(II)N4I(+) (ZNETAM10)C6H18N4ZnI
  5941 Gallium iodide (Geo)GaI
  5942 Gallium iodideGaI
  5943 GaH3-HI, complex (Geo) H4GaI
  5944 Iodogermane (Geo)H3GeI
  5945 IodogermaneH3GeI
  5946 GeO2I (IACGER) (Geo)C5H7O2GeI
  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


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
GaH3-HI, complex
 <Ga-I> GR=PW91D
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Ga     3.04024900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.63793253 +1  109.6894113 +1    0.0000000 +0     1     2     0
  H     1.53773706 +1   92.2728209 +1   65.4337529 +1     2     1     3
  H     1.53669965 +1   95.4317614 +1  120.0804425 +1     2     1     4
  H     1.53786346 +1   91.8356033 +1  120.0284046 +1     2     1     5