Accuracy

pertechnetate anion   4934 Pertechnetate anion

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    #  Species Formula
  4924 Tc(V)N4O(-) (WACRUN)C12H12N4OTc
  4925 Tc(III)N4O2(-) (BEWRIE) (Geo)C4H16N4O2Tc
  4926 Tc(III)N4O2(-) (BEWRIE)C4H16N4O2Tc
  4927 Tc(V)N4O2(+) (NIPRIN) (Geo)C6H20N4O2Tc
  4928 Tc(V)N4O2(+) (NIPRIN)C6H20N4O2Tc
  4929 Methyl technetium(VII) trioxide (Geo)CH3O3Tc
  4930 Tc(Cp)(CO)3C8H5O3Tc
  4931 Tc(Cp)(CO)3 (Geo)C8H5O3Tc
  4932 Tc(Cp)(CO)3 (KITDAS) (Geo)C13H15O3Tc
  4933 Tc(Cp)(CO)3 (KITDAS)C13H15O3Tc
  4934 Pertechnetate anion O4Tc
  4935 Tc(VII)O4(-) (AMOGIS) (Geo)O4Tc
  4936 Tc(VII)O4(-) (AMOGIS)O4Tc
  4937 Pertechnetate anion (Geo)O4Tc
  4938 Technetium pentacarbonyl, anion (Geo)C5O5Tc
  4939 Technetium pentacarbonyl, anionC5O5Tc
  4940 Tc(II)(H2O)6 6AgH12O6Tc
  4941 Tc(II)(H2O)6H12O6Tc
  4942 Tc(II)(H2O)6 (Geo)H12O6Tc
  4943 Technetium hexacarbonyl, cation (Geo)C6O6Tc
  4944 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