Accuracy

mo(vi)br6r   4896 Mo(VI)Br6 d0 (Geo)

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    #  Species Formula
  4886 Mo(Cp)2Br2C10H10Br2Mo
  4887 Molybdenum(VI) dibromide dioxideO2Br2Mo
  4888 Molybdenum(VI) dioxide dibromideO2Br2Mo
  4889 Molybdenum dioxide dibromide (Geo)O2Br2Mo
  4890 Mo(VI)O2Br2N2 (BPYRMO) (Geo)C10H8N2O2Br2Mo
  4891 Mo(VI)O2Br2N2 (BPYRMO)C10H8N2O2Br2Mo
  4892 Molybdenum(III) tribromideBr3Mo
  4893 Molybdenum(IV) tetrabromideBr4Mo
  4894 Mo(III)Br4S2(-) (CUVTUI) (Geo)C4H12S2Br4Mo
  4895 Mo(III)Br4S2(-) (CUVTUI)C4H12S2Br4Mo
  4896 Mo(VI)Br6 d0 (Geo) Br6Mo
  4897 Mo2C17 (ALLCPM10) (Geo)C17H14O4Mo2
  4898 Mo2C17 (ALLCPM10)C17H14O4Mo2
  4899 Mo2O6O6Mo2
  4900 Molybdenum trioxide, dimerO6Mo2
  4901 Molybdenum acetate (Geo)C8H12O8Mo2
  4902 Mo2(Acet)4C8H12O8Mo2
  4903 Molybdenum diacetate, dimer (Geo)C8H12O8Mo2
  4904 Molybdenum diacetate, dimerC8H12O8Mo2
  4905 Mo2(CO)10 dianion (Geo)C10O10Mo2
  4906 Mo2(CO)10 dianionC10O10Mo2


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 PULAY PM7
Mo(VI)Br6 d0
 <Mo-Br> GR=PW91D
 Mo     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.51348600 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.39064614 +1   88.2439571 +1    0.0000000 +0     1     2     0
 Br     2.38963059 +1   88.4286426 +1  -89.9692068 +1     1     2     3
 Br     2.39138263 +1   88.2641781 +1 -179.9801738 +1     1     2     4
 Br     2.37825628 +1   91.6236106 +1  179.9923001 +1     1     5     2
 Br     2.39035194 +1   88.2371815 +1   89.9925680 +1     1     2     5