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

tc(co)5cl   4976 Tc(CO)5Cl

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    #  Species Formula
  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
  4970 Technetium(I) chloride (Geo)ClTc
  4971 Technetium(I) chlorideClTc
  4972 Tc(Cp)2Cl (VICLIC) (Geo)C10H10ClTc
  4973 Tc(Cp)2Cl (VICLIC)C10H10ClTc
  4974 Tc(V)N2O3Cl (DAGSOT) (Geo)C17H16N2O3ClTc
  4975 Tc(V)N2O3Cl (DAGSOT)C17H16N2O3ClTc
  4976 Tc(CO)5Cl C5O5ClTc
  4977 Tc(CO)5Cl (Geo)C5O5ClTc
  4978 Tc(V)S3OCl (AMOMOE) (Geo)C4H8OS3ClTc
  4979 Tc(V)S3OCl (AMOMOE)C4H8OS3ClTc
  4980 Tc(III)N4Cl2(+) (YOMRUN) (Geo)C8H12N4Cl2Tc
  4981 Tc(III)N4Cl2(+) (YOMRUN)C8H12N4Cl2Tc
  4982 Tc(II)N4Cl2 (ZOPWAC) (Geo)C20H20N4Cl2Tc
  4983 Tc(II)N4Cl2 (ZOPWAC)C20H20N4Cl2Tc
  4984 Tc(III)P4Cl2(+) (BAJDOF10) (Geo)C12H32P4Cl2Tc
  4985 Technetium(III) trichloride (Geo)Cl3Tc
  4986 Technetium(III) trichlorideCl3Tc


ΔHf: -196.6 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.
Dipole: 3.5 Debye,     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.
I.P.: 6.2 eV,     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.
  
 PM7
Tc(CO)5Cl
 I=6.194 IR=PW91D D=3.499 DR=PW91D H=-196.6 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.00657489 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.01065375 +1   90.1746211 +1    0.0000000 +0     1     2     0
  C     2.01281659 +1   89.8270864 +1  159.0876471 +1     1     2     3
  C     1.96953742 +1   89.9556131 +1  100.3740817 +1     1     2     4
  C     2.00695908 +1  179.6774238 +1  -93.1181123 +1     1     2     5
 Cl     2.32429689 +1   90.1411301 +1  -79.4422849 +1     1     2     4
  O     1.13954309 +1  134.9449036 +1  176.0394490 +1     4     2     1
  O     1.14629490 +1  134.5533852 +1 -179.7560578 +1     5     2     1
  O     1.13995944 +1  135.0348071 +1 -175.4017596 +1     3     2     1
  O     1.14084524 +1  135.3455884 +1 -177.6370856 +1     2     3     1
  O     1.14078638 +1  179.1634660 +1   56.0228166 +1     6     1     5