Accuracy

technetium(iii) trichloride   4984 Technetium(III) trichloride

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    #  Species Formula
  4974 Tc(CO)5ClC5O5ClTc
  4975 Tc(CO)5Cl (Geo)C5O5ClTc
  4976 Tc(V)S3OCl (AMOMOE) (Geo)C4H8OS3ClTc
  4977 Tc(V)S3OCl (AMOMOE)C4H8OS3ClTc
  4978 Tc(III)N4Cl2(+) (YOMRUN) (Geo)C8H12N4Cl2Tc
  4979 Tc(III)N4Cl2(+) (YOMRUN)C8H12N4Cl2Tc
  4980 Tc(II)N4Cl2 (ZOPWAC) (Geo)C20H20N4Cl2Tc
  4981 Tc(II)N4Cl2 (ZOPWAC)C20H20N4Cl2Tc
  4982 Tc(III)P4Cl2(+) (BAJDOF10) (Geo)C12H32P4Cl2Tc
  4983 Technetium(III) trichloride (Geo)Cl3Tc
  4984 Technetium(III) trichloride Cl3Tc
  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


ΔHf: 8.9 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: 0.2 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.
I.P.: 6.3 eV,     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
Technetium(III) trichloride
 I=6.296 IR=PW91D D=0.22 DR=PW91D H=8.9 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.27810356 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.27711978 +1  111.3346603 +1    0.0000000 +0     1     2     0
 Cl     2.28363672 +1  113.4451470 +1  179.9888932 +1     1     2     3