Accuracy

Tc(Cp)2Cl (VICLIC)   4971 Tc(Cp)2Cl (VICLIC)

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    #  Species Formula
  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
  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


ΔHf: 59.9 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.
  
 UHF PM7
Tc(Cp)2Cl (VICLIC)
 H=59.9 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.31487043 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.29110804 +1   85.7083038 +1    0.0000000 +0     1     2     0
  C     1.43859173 +1   73.6748050 +1  -88.8302352 +1     3     1     2
  C     1.42327689 +1  107.9201261 +1  -66.7077156 +1     4     3     1
  C     2.42738209 +1  141.1095507 +1  154.5158896 +1     1     2     3
  C     1.41980874 +1   71.9884746 +1   79.5166085 +1     6     1     2
  C     1.43142261 +1  108.1016163 +1  -60.2543965 +1     7     6     1
  H     1.07821726 +1  123.7412104 +1  122.0524038 +1     3     1     4
  H     1.07770657 +1  125.3343915 +1 -174.9631270 +1     4     3     5
  H     1.07368601 +1  125.9134108 +1 -175.6329439 +1     5     4     3
  H     1.07328904 +1  127.5428212 +1  122.0196893 +1     6     1     7
  H     1.07385832 +1  126.0831652 +1 -175.9681772 +1     7     6     8
  H     1.07631479 +1  126.2750080 +1 -173.5120892 +1     8     7     6
  C     1.43174659 +1   74.1076499 +1  123.4947608 +1     3     1     9
  C     1.42722642 +1  107.8029918 +1   66.7993409 +1    15     3     1
  C     1.43173931 +1   69.9592514 +1  119.8306600 +1     6     1    12
  C     1.42624485 +1  107.8491621 +1   63.4237275 +1    17     6     1
  H     1.07431313 +1  125.8748900 +1  173.2287398 +1    15     3    16
  H     1.07294761 +1  125.7691735 +1  174.8542067 +1    16    15     3
  H     1.07405016 +1  125.6740560 +1  172.6337453 +1    17     6    18
  H     1.07972579 +1  126.4669052 +1  173.0838259 +1    18    17     6