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

pertechnetate anion   4936 Pertechnetate anion

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  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 anion O4Tc
  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
  4942 Tc(II)(H2O)6 6AgH12O6Tc
  4943 Tc(II)(H2O)6H12O6Tc
  4944 Tc(II)(H2O)6 (Geo)H12O6Tc
  4945 Technetium hexacarbonyl, cation (Geo)C6O6Tc
  4946 Technetium hexacarbonyl, cationC6O6Tc


ΔHf: -184.9 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.
I.P.: 2.1 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.
  
 CHARGE=-1 PM7
Pertechnetate anion
 I=2.053 IR=PW91D H=-184.9 HR=PW91D
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Tc     1.67129043 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.67130390 +1  109.4768372 +1    0.0000000 +0     2     1     0
  O     1.67127511 +1  109.4714764 +1 -120.0142444 +1     2     1     3
  O     1.67129913 +1  109.4628976 +1 -120.0008448 +1     2     1     4