Accuracy

Tc(V)N4O(-) (WACRUN)   4924 Tc(V)N4O(-) (WACRUN)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  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
  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


ΔHf: -1.9 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.
  
 CHARGE=-1 UHF PULAY RELSCF=10 PM7
Tc(V)N4O(-) (WACRUN)
 H=-1.9 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.68331665 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.92844127 +1  121.9614615 +1    0.0000000 +0     1     2     0
  N     1.99937998 +1   97.2267397 +1  -86.3035164 +1     1     2     3
  N     1.99950306 +1   97.1688186 +1 -179.9458457 +1     1     2     4
  N     1.92835694 +1  121.8630494 +1   86.2818539 +1     1     2     5
  C     1.39327575 +1  114.5782559 +1  -88.4992364 +1     3     1     2
  C     1.38365940 +1  125.6357157 +1  176.9434708 +1     7     3     1
  C     1.40793801 +1  119.7799273 +1 -179.0002866 +1     8     7     3
  C     1.38167280 +1  120.4718421 +1    0.3246169 +1     9     8     7
  C     1.40444028 +1  120.9021373 +1   -0.5253890 +1    10     9     8
  C     1.37743823 +1  112.5591717 +1  113.7188260 +1     4     1     2
  C     1.37760110 +1  112.5272121 +1  113.6818382 +1     5     1     2
  C     1.39141677 +1  126.3076202 +1 -173.8725614 +1    13     5     1
  C     1.40449364 +1  119.9180189 +1 -176.3656061 +1    14    13     5
  C     1.38168176 +1  120.9053048 +1   -0.3354890 +1    15    14    13
  C     1.40790101 +1  120.4696154 +1   -0.5492449 +1    16    15    14
  C     1.45209451 +1  114.6970323 +1 -177.8065867 +1    13     5    14
  H     1.01396382 +1  129.3273229 +1  177.9958651 +1     3     1     7
  H     1.01086587 +1  127.2204746 +1 -156.7079480 +1     4     1    12
  H     1.01086684 +1  127.2339887 +1 -156.5708050 +1     5     1    13
  H     1.01394594 +1  129.3380818 +1   90.1858583 +1     6     1     2
  H     1.08160860 +1  120.6635768 +1  179.6911978 +1     8     7     9
  H     1.08232308 +1  119.0737671 +1  179.7455990 +1     9     8    10
  H     1.08429696 +1  120.1627035 +1 -179.9620081 +1    10     9    11
  H     1.08028237 +1  119.7981341 +1  179.9469542 +1    11    10     9
  H     1.08030149 +1  120.2993644 +1  179.6786369 +1    14    13    15
  H     1.08426542 +1  118.9272164 +1  179.9503122 +1    15    14    16
  H     1.08229142 +1  120.4674933 +1 -179.6790690 +1    16    15    17
  H     1.08159503 +1  119.5514764 +1 -179.2569224 +1    17    16    15