Accuracy

Tc(V)N4O2(plus) (NIPRIN)   4928 Tc(V)N4O2(+) (NIPRIN)

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    #  Species Formula
  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
  4935 Tc(VII)O4(-) (AMOGIS) (Geo)O4Tc
  4936 Tc(VII)O4(-) (AMOGIS)O4Tc
  4937 Pertechnetate anion (Geo)O4Tc
  4938 Technetium pentacarbonyl, anion (Geo)C5O5Tc


ΔHf: 31.5 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 PM7
Tc(V)N4O2(+) (NIPRIN)
 H=31.5 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.22759238 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.22670579 +1   88.6650352 +1    0.0000000 +0     1     2     0
  O     1.67254959 +1   93.6485318 +1  -93.0332724 +1     1     2     3
  C     2.50005037 +1   93.4865024 +1   21.4448267 +1     2     1     3
  C     1.50433846 +1  108.2602541 +1   32.3111012 +1     2     1     5
  N     2.22700002 +1   91.0253734 +1  -86.5244301 +1     1     2     4
  C     1.50460912 +1  108.2443294 +1 -126.5489837 +1     7     1     2
  C     1.53110090 +1  110.9396842 +1  -68.2451145 +1     8     7     1
  C     1.53047767 +1  113.5183919 +1   77.3536470 +1     9     8     7
  N     1.50497903 +1  110.9651845 +1  -77.5862784 +1    10     9     8
  H     1.03027621 +1  114.4585364 +1 -174.8455480 +1     3     1     2
  H     1.03837801 +1  110.5637416 +1 -118.2616159 +1     3     1    12
  H     2.14639580 +1   89.3437742 +1 -144.0599404 +1     3     1    13
  H     1.78655851 +1   66.0097236 +1  165.4977899 +1    14     3     1
  H     1.10930544 +1   87.2916122 +1 -107.3247913 +1     5     2     1
  H     1.11608231 +1  140.3145679 +1 -109.2111572 +1     5     2    16
  H     1.11338042 +1  110.5933478 +1  169.0687034 +1     6     2     1
  H     1.12472048 +1  108.6180532 +1 -115.8277810 +1     6     2    18
  H     1.03864551 +1  110.3161268 +1 -120.5458873 +1     2     1     6
  H     1.03007300 +1  114.5263853 +1 -118.0375785 +1     2     1    20
  H     1.03885664 +1  110.2480649 +1 -120.4611816 +1     7     1     8
  H     1.03000950 +1  114.6170652 +1 -118.1198128 +1     7     1    22
  H     1.11337754 +1  110.5556580 +1 -122.0661949 +1     8     7     9
  H     1.12469129 +1  108.5594939 +1 -115.8307027 +1     8     7    24
  H     1.10960550 +1  110.9825752 +1 -125.9060256 +1     9     8    10
  H     1.11591061 +1  108.2762359 +1 -113.7837431 +1     9     8    26
  H     1.12500335 +1  110.9624169 +1  120.7847090 +1    10     9    11
  H     1.11340648 +1  109.8212741 +1  116.7298369 +1    10     9    28
  H     1.03013977 +1  108.5935533 +1 -166.6022538 +1    11    10     9
  H     1.03864814 +1  110.0792234 +1  114.3894043 +1    11    10    30
  O     1.67241565 +1   86.4192322 +1  -93.4335275 +1     1     2     7
  C     1.12480970 +1   41.6648140 +1  -35.1448471 +1    14     3    15