Back to Features of PM6

Individual Molecules (Home)

5115 Ruthenium(I) fluoride

(Previous)     (Back)     (Next)
     

  #           Species Formula
  5105 Ru(Acac)2.2H2OC10H18O6Ru
  5106 Ru(Acac)2.2H2O (Geo)C10H18O6Ru
  5107 Ru(III)O6 (ACACRU) (Geo)C15H21O6Ru
  5108 Ru(III)O6 (ACACRU)C15H21O6Ru
  5109 Ru(C4H4N2COO)2(H2O)2C10H10N4O6Ru
  5110 Ru(C4H4N2COO)2(H2O)2 (Geo)C10H10N4O6Ru
  5111 Ru(NO2)4(CO)(H2O)(2+) (ILEVOK) (Geo)CH2N4O10Ru
  5112 Ru(III)(Ox)3(3-) (DUKNOM) (Geo)C6O12Ru
  5113 Ru(III)(Ox)3(3-) (DUKNOM)C6O12Ru
  5114 Ruthenium(I) fluoride (Geo)FRu
  5115 Ruthenium(I) fluoride FRu
  5116 Ruthenium(IV) oxide difluoride (Geo)OF2Ru
  5117 Ruthenium(IV) oxide difluorideOF2Ru
  5118 Ruthenium(III) trifluoride (Geo)F3Ru
  5119 Ruthenium(III) trifluorideF3Ru
  5120 Ru(III)F6 2T2gF6Ru
  5121 Ru(Cp)(CO)CP (CIMXAX) (Geo)C20H27O2PRu
  5122 Ru(CO)4(PEt3)C10H15O4PRu
  5123 Ru(CO)4(PEt3) (Geo)C10H15O4PRu
  5124 Ru(0)P5 (DOWFIE) (Geo)C15H42P5Ru
  5125 Ruthenium(I) chloride (Geo)ClRu



DHf: 70.9 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: 4.1 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.

  
 UHF RELSCF=50 FIELD=(0.1,0.1,0.0)
Ruthenium(I) fluoride
 D=4.143 DR=PW91D H=70.9 HR=PW91D
 Ru         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.0000
  F         1.87606667 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.0000