Accuracy

tc(ii)(nh3)6r   4920 Tc(II)(NH3)6 (Geo)

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    #  Species Formula
  4910 Mo2Br6O2(2-) (BELWEU) (Geo)O2Br6Mo2
  4911 Mo2Br6O2(2-) (BELWEU)O2Br6Mo2
  4912 Mo2Br9, trianion (Geo)Br9Mo2
  4913 Technetium, 8P(u) stateTc
  4914 Technetium, atomTc
  4915 Tc(Cp)(C6H6)C11H11Tc
  4916 Tc(Cp)(C6H6) (Geo)C11H11Tc
  4917 Tc(Cp)2C (VIXRAV) (Geo)C15H19Tc
  4918 Tc(Cp)2C (VIXRAV)C15H19Tc
  4919 Tc(II)(NH3)6H18N6Tc
  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)3C8H5O3Tc


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=2 UHF SYMMETRY PULAY PM7
Tc(II)(NH3)6
 <Tc-N> GR=PW91D GWT=0.1666
 
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.28448100 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.28448100 +0   89.6719690 +1    0.0000000 +0     1     2     0
  N     2.28448100 +0   90.6486515 +1 -179.7752646 +1     1     3     2
  N     2.28448100 +0   90.4469377 +1  179.7799646 +1     1     2     3
  N     2.28448100 +0   89.6272206 +1  -90.1935802 +1     1     2     5
  H     1.02159271 +1  112.9327908 +1  132.6110660 +1     6     1     2
  H     1.02133590 +1  113.5954898 +1 -119.7096942 +1     6     1     7
  H     1.02156260 +1  113.7920855 +1  -13.7425103 +1     5     1     2
  H     1.02160976 +1  112.9288249 +1 -119.7356305 +1     5     1     9
  H     1.02100271 +1  113.3773631 +1  -73.2609837 +1     4     1     6
  H     1.02100815 +1  112.7614476 +1  119.8172761 +1     4     1    11
  H     1.02162457 +1  113.7168068 +1 -165.7305003 +1     3     1     2
  H     1.02153340 +1  113.6595680 +1 -120.5385261 +1     3     1    13
  H     1.02112258 +1  112.7857691 +1   46.3112135 +1     2     1     3
  H     1.02087756 +1  113.3206457 +1 -119.7079553 +1     2     1    15
  N     2.28448100 +0   90.4845515 +1 -179.9781486 +1     1     2     6
  H     1.02136022 +1  113.5371251 +1  165.8998463 +1    17     1     2
  H     1.02169618 +1  112.9557031 +1 -119.6860294 +1    17     1    18
  H     1.02096481 +1  113.3837241 +1 -120.4375600 +1     2     1    16
  H     1.02174394 +1  112.9465611 +1 -119.7139013 +1     3     1    14
  H     1.02083229 +1  113.3627200 +1  119.7134428 +1     4     1    12
  H     1.02159565 +1  113.6292455 +1 -119.6774078 +1     5     1    10
  H     1.02153728 +1  113.5513149 +1 -120.4836352 +1     6     1     8
  H     1.02156175 +1  113.5732627 +1 -119.8567122 +1    17     1    19
 
   2  1    3    4    5    6   17