Accuracy

Tc(V)S3OCl (AMOMOE)   4977 Tc(V)S3OCl (AMOMOE)

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    #  Species Formula
  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
  4976 Tc(V)S3OCl (AMOMOE) (Geo)C4H8OS3ClTc
  4977 Tc(V)S3OCl (AMOMOE) C4H8OS3ClTc
  4978 Tc(III)N4Cl2(+) (YOMRUN) (Geo)C8H12N4Cl2Tc
  4979 Tc(III)N4Cl2(+) (YOMRUN)C8H12N4Cl2Tc
  4980 Tc(II)N4Cl2 (ZOPWAC) (Geo)C20H20N4Cl2Tc
  4981 Tc(II)N4Cl2 (ZOPWAC)C20H20N4Cl2Tc
  4982 Tc(III)P4Cl2(+) (BAJDOF10) (Geo)C12H32P4Cl2Tc
  4983 Technetium(III) trichloride (Geo)Cl3Tc
  4984 Technetium(III) trichlorideCl3Tc
  4985 Tc(III)N3Cl3 (JEVMAY) (Geo)C18H21N3Cl3Tc
  4986 Tc(III)N3Cl3 (JEVMAY)C18H21N3Cl3Tc
  4987 Technetium(II) tetrachloride 6A1Cl4Tc


ΔHf: -63.0 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 PM7
Tc(V)S3OCl (AMOMOE)
 H=-63.0 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.32451504 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.28391521 +1   83.0410212 +1    0.0000000 +0     1     2     0
  S     2.22496785 +1  156.8017653 +1   65.8340406 +1     1     2     3
  S     2.28419124 +1   82.4798196 +1   63.9284908 +1     1     2     4
  O     1.63912664 +1   95.8298167 +1  115.2642546 +1     1     2     5
  C     1.84334273 +1  103.7594699 +1  176.5180804 +1     3     1     2
  H     1.11088107 +1  108.4659871 +1   82.2707192 +1     7     3     1
  H     1.11013142 +1  106.7401321 +1  113.3438829 +1     7     3     8
  C     1.51488899 +1  113.3446115 +1  122.0631862 +1     7     3     9
  H     1.10447337 +1  113.1384607 +1  -74.8566112 +1    10     7     3
  H     1.10759858 +1  111.7432705 +1 -121.9650230 +1    10     7    11
  C     1.84547468 +1  110.4930189 +1   58.7079304 +1     4     1     2
  H     1.10742759 +1  107.2040572 +1  149.6348973 +1    13     4     1
  H     1.10468980 +1  109.4077024 +1  116.7137050 +1    13     4    14
  C     1.51538051 +1  107.4758326 +1  123.0642855 +1    13     4    15
  H     1.11020393 +1  110.5925963 +1 -165.2113318 +1    16    13     4
  H     1.11062926 +1  111.6748036 +1 -117.5528262 +1    16    13    17