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

tc(co)5br   5001 Tc(CO)5Br

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    #  Species Formula
  4991 Tc(V)Cl4O(-) (VAVVAP01)OCl4Tc
  4992 Tc(IV)Cl4P2 (LALGUA) (Geo)C6H18P2Cl4Tc
  4993 Tc(IV)S2Cl4 (WAJFOD) (Geo)C8H16S2Cl4Tc
  4994 Tc(IV)S2Cl4 (WAJFOD)C8H16S2Cl4Tc
  4995 Tc(IV)Cl6(2-) (CIMFEJ) (Geo)Cl6Tc
  4996 Tc(IV)Cl6(2-) (CIMFEJ)Cl6Tc
  4997 Technetium(I) bromide (Geo)BrTc
  4998 Technetium(I) bromideBrTc
  4999 Technetium(III) oxide bromide (Geo)OBrTc
  5000 Technetium(III) oxide bromideOBrTc
  5001 Tc(CO)5Br C5O5BrTc
  5002 Tc(CO)5Br (Geo)C5O5BrTc
  5003 Technetium(III) tribromide (Geo)Br3Tc
  5004 Technetium(III) tribromideBr3Tc
  5005 Tc(VI)NBr4(-) (DANNIP) (Geo)NBr4Tc
  5006 Tc(VI)NBr4(-) (DANNIP)NBr4Tc
  5007 Ruthenium, atomRu
  5008 Ru(Cp)2 (CYCPRU07) (Geo)C10H10Ru
  5009 Ru(Cp)2 (CYCPRU07)C10H10Ru
  5010 Ruthenocene (Geo)C10H10Ru
  5011 RuthenoceneC10H10Ru


ΔHf: -189.3 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.
Dipole: 3.3 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.: 6.0 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)5Br
 I=6.014 IR=PW91D D=3.270 DR=PW91D H=-189.3 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.00593155 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.00624571 +1   90.7969344 +1    0.0000000 +0     1     2     0
  C     2.00894833 +1   89.1431983 +1  164.6397511 +1     1     2     3
  C     1.97299739 +1   90.1708335 +1   97.7590328 +1     1     2     4
  C     2.00626484 +1  178.1957198 +1 -105.1365976 +1     1     2     5
 Br     2.52358601 +1   89.9070557 +1  -82.3819872 +1     1     2     4
  O     1.14003295 +1  134.6729081 +1  177.0755210 +1     4     2     1
  O     1.14521162 +1  134.6748527 +1  179.7917223 +1     5     2     1
  O     1.14013782 +1  135.2702142 +1 -176.9732358 +1     3     2     1
  O     1.14064703 +1  135.8944967 +1 -178.1889356 +1     2     3     1
  O     1.14036328 +1  179.5822727 +1   53.2662188 +1     6     1     5