PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

Tc(V)C4NO(2-) (PAFHAF)   4959 Tc(V)C4NO(2-) (PAFHAF)

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    #  Species Formula
  4949 Tc(IV)O6 (VOFHAZ) (Geo)C14H30N2O6Tc
  4950 Tc(IV)O6 (VOFHAZ)C14H30N2O6Tc
  4951 Technetium(I) fluoride (Geo)FTc
  4952 Technetium(III) oxide fluoride (Geo)OFTc
  4953 Technetium(III) oxide fluorideOFTc
  4954 Tc(CO)5FC5O5FTc
  4955 Tc(CO)5F (Geo)C5O5FTc
  4956 Technetium(III) trifluoride (Geo)F3Tc
  4957 Technetium(III) trifluorideF3Tc
  4958 Tc(V)C4NO(2-) (PAFHAF) (Geo)C5N5OSTc
  4959 Tc(V)C4NO(2-) (PAFHAF) C5N5OSTc
  4960 Tc(V)N2S2O2(+) (SOXMIB) (Geo)C12H26N2O2S2Tc
  4961 Tc(V)N2S2O2(+) (SOXMIB)C12H26N2O2S2Tc
  4962 Tc(V)S2O3(-) (ASMETE) (Geo)C4H8O3S2Tc
  4963 Tc(V)S2O3(-) (ASMETE)C4H8O3S2Tc
  4964 Tc(VI)S3N3 (BUMCER) (Geo)C18H15N3S3Tc
  4965 Tc(VI)S3N3 (BUMCER)C18H15N3S3Tc
  4966 Tc(V)S4O(-) (PATXTC) (Geo)C4H8OS4Tc
  4967 Tc(V)S4O(-) (PATXTC)C4H8OS4Tc
  4968 Tc(V)S4O(-) (BATMTC) (Geo)C4H8O3S4Tc
  4969 Tc(V)S4O(-) (BATMTC)C4H8O3S4Tc


ΔHf: 115.3 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=-2 UHF PM7
Tc(V)C4NO(2-) (PAFHAF)
 H=115.3 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.66704118 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.08814534 +1   88.9528368 +1    0.0000000 +0     1     2     0
  N     1.76938690 +1   90.8904524 +1  179.7538484 +1     1     3     2
  N     1.15456420 +1  139.6455715 +1 -179.9624326 +1     3     2     1
  C     1.24800954 +1  176.9052487 +1  -93.7543115 +1     4     1     3
  C     2.08800810 +1   89.2429389 +1  179.8744794 +1     1     2     3
  C     2.08826885 +1   89.1911618 +1  -89.8532986 +1     1     2     7
  N     1.15461778 +1  179.6433992 +1  -78.7137414 +1     7     1     2
  N     1.15461691 +1  139.7788554 +1 -179.9815955 +1     8     2     1
  N     3.24241866 +1   88.3713013 +1  179.8098900 +1     1     2     8
  C     1.15455701 +1   28.4579506 +1   -0.1267297 +1    11     2     1
  S     1.48075374 +1  179.8579379 +1  149.0512861 +1     6     4     3