Accuracy

tc(cp)(co)3   4930 Tc(Cp)(CO)3

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    #  Species Formula
  4920 Tc(II)(NH3)6 (Geo)H18N6Tc
  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)3 C8H5O3Tc
  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


ΔHf: -85.1 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.
Dipole: 3.9 Debye,     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.: 5.9 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.
  
 PM7
Tc(Cp)(CO)3
 I=5.914 IR=PW91D D=3.887 DR=PW91D H=-85.1 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.27745859 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.43893079 +1   71.2858517 +1    0.0000000 +0     2     1     0
  C     1.44520738 +1  107.6420255 +1   63.1123955 +1     3     2     1
  C     1.43234850 +1  108.1859120 +1   -0.7325307 +1     4     3     2
  C     1.43597894 +1   71.3692370 +1  117.7568388 +1     2     1     3
  H     1.07337705 +1  126.4829948 +1  121.2095913 +1     2     1     6
  H     1.07052842 +1  126.1352059 +1  173.6661291 +1     3     2     4
  H     1.07264263 +1  125.5553366 +1  175.2296938 +1     4     3     5
  H     1.07207266 +1  126.1629914 +1  175.0162229 +1     5     4     3
  H     1.07092109 +1  126.2110842 +1  123.1084564 +1     6     2     1
  C     1.97561011 +1  129.9854763 +1 -146.5265100 +1     1     2     3
  C     1.97593374 +1   89.4666438 +1  -95.7692307 +1     1     2    12
  C     1.97529336 +1  134.5356580 +1  -95.9550733 +1     1     2    13
  O     1.14571372 +1  152.9671715 +1 -179.7133004 +1    12     2     1
  O     1.14570593 +1  130.6200462 +1  179.8727643 +1    13     2     1
  O     1.14556920 +1  155.7687498 +1  179.5976833 +1    14     2     1