Accuracy

Tc(III)N4O2(-) (BEWRIE)   4926 Tc(III)N4O2(-) (BEWRIE)

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    #  Species Formula
  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
  4935 Tc(VII)O4(-) (AMOGIS) (Geo)O4Tc
  4936 Tc(VII)O4(-) (AMOGIS)O4Tc


ΔHf: -3.9 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 PM7
Tc(III)N4O2(-) (BEWRIE)
 H=-3.9 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     4.08162916 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.97261264 +1  136.0572372 +1    0.0000000 +0     1     2     0
  O     1.71858876 +1   63.3993208 +1  -64.1476009 +1     1     2     3
  N     2.27935554 +1  130.0114185 +1  130.3158766 +1     1     4     2
  N     2.15695455 +1   49.8559359 +1  -98.6893145 +1     1     2     4
  C     1.48015483 +1   80.9730061 +1   59.0339711 +1     2     1     3
  C     1.46117125 +1  115.6524779 +1 -126.5882665 +1     7     2     1
  C     1.45289225 +1  102.9410694 +1  -46.7799892 +1     5     1     4
  C     1.45663653 +1  106.7953304 +1 -151.8503174 +1     6     1     2
  H     1.01060951 +1   60.9169246 +1 -120.1053130 +1     2     1     7
  H     1.00202309 +1  166.5342405 +1  -45.5434326 +1     2     1    11
  H     1.11427518 +1  108.0299504 +1 -125.9019939 +1     7     2     8
  H     1.15739455 +1  108.2224832 +1 -110.7598579 +1     7     2    13
  H     1.06384609 +1  120.4200400 +1 -174.2050830 +1     8     7     2
  H     1.06173124 +1  122.1649186 +1 -176.6462219 +1     8     7    15
  H     1.01033824 +1  119.5509825 +1  -50.3439456 +1     3     1     2
  H     1.00821741 +1  120.3499236 +1  135.5277137 +1     3     1    17
  H     1.02705490 +1  109.0797065 +1 -116.5508013 +1     5     1     9
  H     1.02210894 +1  116.9407791 +1 -120.7372022 +1     5     1    19
  H     1.06592474 +1  116.5893131 +1   61.6632007 +1     9     5     1
  H     1.06454630 +1  118.8577527 +1  145.5111920 +1     9     5    21
  H     1.06913993 +1  115.6697146 +1   70.0690954 +1    10     6     1
  H     1.06512084 +1  117.8659484 +1  143.3602019 +1    10     6    23
  H     1.03567407 +1  110.1967698 +1 -119.1064764 +1     6     1    10
  H     1.03469597 +1  114.2673628 +1 -116.8084014 +1     6     1    25
  O     1.70573120 +1   84.5789274 +1 -100.0416654 +1     1     2     6