Accuracy

Tc(V)S4O(-) (PATXTC)   4965 Tc(V)S4O(-) (PATXTC)

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    #  Species Formula
  4955 Technetium(III) trifluorideF3Tc
  4956 Tc(V)C4NO(2-) (PAFHAF) (Geo)C5N5OSTc
  4957 Tc(V)C4NO(2-) (PAFHAF)C5N5OSTc
  4958 Tc(V)N2S2O2(+) (SOXMIB) (Geo)C12H26N2O2S2Tc
  4959 Tc(V)N2S2O2(+) (SOXMIB)C12H26N2O2S2Tc
  4960 Tc(V)S2O3(-) (ASMETE) (Geo)C4H8O3S2Tc
  4961 Tc(V)S2O3(-) (ASMETE)C4H8O3S2Tc
  4962 Tc(VI)S3N3 (BUMCER) (Geo)C18H15N3S3Tc
  4963 Tc(VI)S3N3 (BUMCER)C18H15N3S3Tc
  4964 Tc(V)S4O(-) (PATXTC) (Geo)C4H8OS4Tc
  4965 Tc(V)S4O(-) (PATXTC) C4H8OS4Tc
  4966 Tc(V)S4O(-) (BATMTC) (Geo)C4H8O3S4Tc
  4967 Tc(V)S4O(-) (BATMTC)C4H8O3S4Tc
  4968 Technetium(I) chloride (Geo)ClTc
  4969 Technetium(I) chlorideClTc
  4970 Tc(Cp)2Cl (VICLIC) (Geo)C10H10ClTc
  4971 Tc(Cp)2Cl (VICLIC)C10H10ClTc
  4972 Tc(V)N2O3Cl (DAGSOT) (Geo)C17H16N2O3ClTc
  4973 Tc(V)N2O3Cl (DAGSOT)C17H16N2O3ClTc
  4974 Tc(CO)5ClC5O5ClTc
  4975 Tc(CO)5Cl (Geo)C5O5ClTc


ΔHf: -107.3 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.
  
 UHF CHARGE=-1 PULAY PM7
Tc(V)S4O(-) (PATXTC)
 H=-107.3 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.65392996 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.34120634 +1  127.7840060 +1    0.0000000 +0     1     2     0
  S     2.37088819 +1   93.7200147 +1   91.3264991 +1     1     2     3
  C     1.84110167 +1  102.9850894 +1  101.2564081 +1     3     1     2
  C     3.29150892 +1  125.3719082 +1  129.5889294 +1     1     2     4
  C     1.51344538 +1   75.4688068 +1   41.0444177 +1     6     1     2
  C     1.51336161 +1  112.0453674 +1  -37.1153079 +1     5     3     1
  H     1.10418780 +1  106.9418608 +1 -121.9394526 +1     5     3     8
  H     1.10726348 +1  108.2054813 +1 -114.3463307 +1     5     3     9
  H     1.10723631 +1  101.8703767 +1  109.6830874 +1     6     1     7
  H     1.10419021 +1  145.1817971 +1  144.2401578 +1     6     1    11
  H     1.10477002 +1  110.8440400 +1  150.1585462 +1     7     6     1
  H     1.10547212 +1  112.1609829 +1  118.6525397 +1     7     6    13
  H     1.10556179 +1  112.0946354 +1  -66.5648048 +1     8     5     3
  H     1.10482631 +1  110.8403908 +1 -118.5595989 +1     8     5    15
  S     1.84143438 +1   43.8509246 +1  -40.2985162 +1     6     1    12
  S     1.84020042 +1  111.4127825 +1  122.5380182 +1     7     6    14