Accuracy

sc2f4r   2873 Sc2F4 (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  2863 Sc(III)Cl3O3 (TUVYAK)H6O3Cl3Sc
  2864 Sc(III)O3Cl3 (CORNIG) (Geo)C6H14O3Cl3Sc
  2865 Sc(III)O3Cl3 (CORNIG)C6H14O3Cl3Sc
  2866 Scandium(II) tetrachloride 2ECl4Sc
  2867 Scandium, dimer (Geo)Sc2
  2868 Scandium, dimerSc2
  2869 Sc(III)2Cp4C2 (SIZNIY_a)C22H20Sc2
  2870 Sc(III)2Cp4C2 (SIZNIY) (Geo)C42H60Sc2
  2871 Sc(III)2O14 (TUVYEO) (Geo)H10N4O18Sc2
  2872 Sc2F4F4Sc2
  2873 Sc2F4 (Geo) F4Sc2
  2874 Sc(III)2Cp4Cl2 (DCCPSC) (Geo)C20H20Cl2Sc2
  2875 Sc(III)3Cp6F3 (DOFGAG) (Geo)C30H30F3Sc3
  2876 Sc(III)3Cp6F3 (DOFGAG)C30H30F3Sc3
  2877 Titanium, cationTi
  2878 Titanium, atomTi
  2879 TiH4H4Ti
  2880 TiH4 (Geo)H4Ti
  2881 Ti(C5H5)2 D5dC10H10Ti
  2882 Bicyclopentadienyl dimethyl titaniumC12H16Ti
  2883 Ti(IV)C14 (LIKRAY) (Geo)C20H16Ti


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 UHF PM7
Sc2F4
 <Sc-Sc> <Sc-F> <Sc-Sc-F> GR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Sc     3.25455800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.85372600 +1  114.5726120 +1    0.0000000 +0     1     2     0
  F     2.00574594 +1  125.3277488 +1 -176.6140061 +1     1     2     3
  F     2.00584846 +1  124.8795870 +1   90.4158578 +1     2     1     3
  F     2.00824415 +1  115.2888851 +1  178.8690113 +1     2     1     5