Accuracy

Tc(IV)Cl6(2-) (CIMFEJ)   4994 Tc(IV)Cl6(2-) (CIMFEJ)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  4984 Technetium(III) trichlorideCl3Tc
  4985 Tc(III)N3Cl3 (JEVMAY) (Geo)C18H21N3Cl3Tc
  4986 Tc(III)N3Cl3 (JEVMAY)C18H21N3Cl3Tc
  4987 Technetium(II) tetrachloride 6A1Cl4Tc
  4988 Tc(V)Cl4O(-) (VAVVAP01) (Geo)OCl4Tc
  4989 Tc(V)Cl4O(-) (VAVVAP01)OCl4Tc
  4990 Tc(IV)Cl4P2 (LALGUA) (Geo)C6H18P2Cl4Tc
  4991 Tc(IV)S2Cl4 (WAJFOD) (Geo)C8H16S2Cl4Tc
  4992 Tc(IV)S2Cl4 (WAJFOD)C8H16S2Cl4Tc
  4993 Tc(IV)Cl6(2-) (CIMFEJ) (Geo)Cl6Tc
  4994 Tc(IV)Cl6(2-) (CIMFEJ) Cl6Tc
  4995 Technetium(I) bromide (Geo)BrTc
  4996 Technetium(I) bromideBrTc
  4997 Technetium(III) oxide bromide (Geo)OBrTc
  4998 Technetium(III) oxide bromideOBrTc
  4999 Tc(CO)5BrC5O5BrTc
  5000 Tc(CO)5Br (Geo)C5O5BrTc
  5001 Technetium(III) tribromide (Geo)Br3Tc
  5002 Technetium(III) tribromideBr3Tc
  5003 Tc(VI)NBr4(-) (DANNIP) (Geo)NBr4Tc
  5004 Tc(VI)NBr4(-) (DANNIP)NBr4Tc


ΔHf: -169.3 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.
  
 CHARGE=-2 UHF PM7
Tc(IV)Cl6(2-) (CIMFEJ)
 H=-169.3 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.37799792 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.37828877 +1   89.2006779 +1    0.0000000 +0     1     2     0
 Cl     2.37751763 +1   89.3215510 +1   90.1286765 +1     1     2     3
 Cl     2.37810473 +1   90.9610072 +1  179.6962326 +1     1     4     2
 Cl     2.37761930 +1   90.7977200 +1 -179.9196215 +1     1     2     3
 Cl     2.37769899 +1   90.8070938 +1   90.0389433 +1     1     2     6