Accuracy

technetium pentacarbonyl, anion   4939 Technetium pentacarbonyl, anion

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    #  Species Formula
  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 anionO4Tc
  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, anion C5O5Tc
  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
  4945 Tc(III)O6 (KABMIJ) (Geo)C15H21O6Tc
  4946 Tc(III)O6 (KABMIJ)C15H21O6Tc
  4947 Tc(IV)O6 (VOFHAZ) (Geo)C14H30N2O6Tc
  4948 Tc(IV)O6 (VOFHAZ)C14H30N2O6Tc
  4949 Technetium(I) fluoride (Geo)FTc


ΔHf: -206.8 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.: 0.5 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
Technetium pentacarbonyl, anion
 I=0.457 IR=PW91D H=-206.8 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.74253229 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.74288145 +1  179.9661577 +1    0.0000000 +0     1     2     0
  C     1.73347262 +1   90.0349189 +1 -177.5879790 +1     1     2     3
  C     1.73342479 +1   90.0220717 +1  120.0362276 +1     1     2     4
  C     1.73346432 +1   90.0227896 +1  120.0503299 +1     1     2     5
  O     1.15985114 +1  179.9871698 +1  178.3961156 +1     3     2     4
  O     1.16319941 +1  135.0522084 +1  179.9559588 +1     4     2     1
  O     1.16323277 +1  135.0421712 +1 -179.9886467 +1     5     2     1
  O     1.16319570 +1  135.0420146 +1 -179.9117711 +1     6     2     1
  O     1.15988471 +1  179.9954432 +1 -178.3645348 +1     2     3     4