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

methyl technetium(vii) trioxider   4931 Methyl technetium(VII) trioxide (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  4921 Tc(II)(NH3)6H18N6Tc
  4922 Tc(II)(NH3)6 (Geo)H18N6Tc
  4923 Tc(VII)N6(+) (WACSAU) (Geo)C18H18N6Tc
  4924 Tc(VII)N6(+) (WACSAU)C18H18N6Tc
  4925 Tc(V)N4O(-) (WACRUN) (Geo)C12H12N4OTc
  4926 Tc(V)N4O(-) (WACRUN)C12H12N4OTc
  4927 Tc(III)N4O2(-) (BEWRIE) (Geo)C4H16N4O2Tc
  4928 Tc(III)N4O2(-) (BEWRIE)C4H16N4O2Tc
  4929 Tc(V)N4O2(+) (NIPRIN) (Geo)C6H20N4O2Tc
  4930 Tc(V)N4O2(+) (NIPRIN)C6H20N4O2Tc
  4931 Methyl technetium(VII) trioxide (Geo) CH3O3Tc
  4932 Tc(Cp)(CO)3C8H5O3Tc
  4933 Tc(Cp)(CO)3 (Geo)C8H5O3Tc
  4934 Tc(Cp)(CO)3 (KITDAS) (Geo)C13H15O3Tc
  4935 Tc(Cp)(CO)3 (KITDAS)C13H15O3Tc
  4936 Pertechnetate anionO4Tc
  4937 Tc(VII)O4(-) (AMOGIS) (Geo)O4Tc
  4938 Tc(VII)O4(-) (AMOGIS)O4Tc
  4939 Pertechnetate anion (Geo)O4Tc
  4940 Technetium pentacarbonyl, anion (Geo)C5O5Tc
  4941 Technetium pentacarbonyl, anionC5O5Tc


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
Methyl technetium(VII) trioxide
 <Tc=O> <><> <><><> <Tc-C> GR=PW91D
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Tc     1.72835200 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.64099256 +1  114.0161841 +1    0.0000000 +0     2     1     0
  O     1.64104574 +1  113.9929019 +1  135.4588892 +1     2     1     3
  C     2.09467500 +1  103.5111393 +1  112.3111312 +1     2     1     4
  H     1.09417874 +1  113.1820590 +1  179.6274052 +1     5     2     1
  H     1.09457486 +1  113.0747261 +1  120.0240675 +1     5     2     6
  H     1.09455368 +1  113.0992736 +1  119.8965231 +1     5     2     7