PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

tc(co)5clr   4977 Tc(CO)5Cl (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  4967 Tc(V)S4O(-) (PATXTC)C4H8OS4Tc
  4968 Tc(V)S4O(-) (BATMTC) (Geo)C4H8O3S4Tc
  4969 Tc(V)S4O(-) (BATMTC)C4H8O3S4Tc
  4970 Technetium(I) chloride (Geo)ClTc
  4971 Technetium(I) chlorideClTc
  4972 Tc(Cp)2Cl (VICLIC) (Geo)C10H10ClTc
  4973 Tc(Cp)2Cl (VICLIC)C10H10ClTc
  4974 Tc(V)N2O3Cl (DAGSOT) (Geo)C17H16N2O3ClTc
  4975 Tc(V)N2O3Cl (DAGSOT)C17H16N2O3ClTc
  4976 Tc(CO)5ClC5O5ClTc
  4977 Tc(CO)5Cl (Geo) C5O5ClTc
  4978 Tc(V)S3OCl (AMOMOE) (Geo)C4H8OS3ClTc
  4979 Tc(V)S3OCl (AMOMOE)C4H8OS3ClTc
  4980 Tc(III)N4Cl2(+) (YOMRUN) (Geo)C8H12N4Cl2Tc
  4981 Tc(III)N4Cl2(+) (YOMRUN)C8H12N4Cl2Tc
  4982 Tc(II)N4Cl2 (ZOPWAC) (Geo)C20H20N4Cl2Tc
  4983 Tc(II)N4Cl2 (ZOPWAC)C20H20N4Cl2Tc
  4984 Tc(III)P4Cl2(+) (BAJDOF10) (Geo)C12H32P4Cl2Tc
  4985 Technetium(III) trichloride (Geo)Cl3Tc
  4986 Technetium(III) trichlorideCl3Tc
  4987 Tc(III)N3Cl3 (JEVMAY) (Geo)C18H21N3Cl3Tc


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
Tc(CO)5Cl
 <Tc-C> <><> <><><> <><><> <Tc-Cl> GR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.03177700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.01163779 +1   89.1109944 +1    0.0000000 +0     1     2     0
  C     2.01206580 +1   89.1141971 +1  164.5497059 +1     1     2     3
  C     1.96472155 +1   97.1558815 +1   97.7905852 +1     1     2     4
  C     2.03289000 +1  165.8357888 +1 -179.6684951 +1     1     2     5
 Cl     2.33722234 +1   82.6230306 +1  -82.1733284 +1     1     2     4
  O     1.14010774 +1  134.1573449 +1  176.7660590 +1     4     2     1
  O     1.14674186 +1  137.7840934 +1 -179.6155569 +1     5     2     1
  O     1.14015433 +1  134.2103605 +1 -177.0755280 +1     3     2     1
  O     1.13929885 +1  134.3169098 +1  177.5379014 +1     2     3     1
  O     1.13932900 +1  179.4417376 +1 -106.8151748 +1     6     1     5