Accuracy

tc(cp)(co)3r   4931 Tc(Cp)(CO)3 (Geo)

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    #  Species Formula
  4921 Tc(VII)N6(+) (WACSAU) (Geo)C18H18N6Tc
  4922 Tc(VII)N6(+) (WACSAU)C18H18N6Tc
  4923 Tc(V)N4O(-) (WACRUN) (Geo)C12H12N4OTc
  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 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, anionC5O5Tc
  4940 Tc(II)(H2O)6 6AgH12O6Tc
  4941 Tc(II)(H2O)6H12O6Tc


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(Cp)(CO)3
 <Tc-C(Cp)> GR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.36072300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.43367967 +1   69.5880531 +1    0.0000000 +0     2     1     0
  C     1.44562910 +1  107.9735054 +1   62.7279153 +1     3     2     1
  C     1.43429342 +1  107.8962417 +1   -2.2199061 +1     4     3     2
  C     1.43078757 +1   69.7548159 +1  119.4776087 +1     2     1     3
  H     1.07181322 +1  126.8970922 +1  120.3410460 +1     2     1     6
  H     1.07055201 +1  125.9824336 +1  172.7699823 +1     3     2     4
  H     1.07259575 +1  125.6437267 +1  174.4040702 +1     4     3     5
  H     1.07199394 +1  126.3052848 +1  174.1853092 +1     5     4     3
  H     1.07089500 +1  126.0509057 +1  124.4568439 +1     6     2     1
  C     1.97757205 +1  130.0138121 +1 -147.2372627 +1     1     2     3
  C     1.97828117 +1   89.1356050 +1  -95.7960591 +1     1     2    12
  C     1.97739059 +1  134.3721020 +1  -95.8033657 +1     1     2    13
  O     1.14566559 +1  152.7756080 +1 -179.6883412 +1    12     2     1
  O     1.14548489 +1  129.8061577 +1  179.7522913 +1    13     2     1
  O     1.14563763 +1  155.3124648 +1  179.3054332 +1    14     2     1