Accuracy

tc(co)5br   4999 Tc(CO)5Br

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    #  Species Formula
  4989 Tc(V)Cl4O(-) (VAVVAP01)OCl4Tc
  4990 Tc(IV)Cl4P2 (LALGUA) (Geo)C6H18P2Cl4Tc
  4991 Tc(IV)S2Cl4 (WAJFOD) (Geo)C8H16S2Cl4Tc
  4992 Tc(IV)S2Cl4 (WAJFOD)C8H16S2Cl4Tc
  4993 Tc(IV)Cl6(2-) (CIMFEJ) (Geo)Cl6Tc
  4994 Tc(IV)Cl6(2-) (CIMFEJ)Cl6Tc
  4995 Technetium(I) bromide (Geo)BrTc
  4996 Technetium(I) bromideBrTc
  4997 Technetium(III) oxide bromide (Geo)OBrTc
  4998 Technetium(III) oxide bromideOBrTc
  4999 Tc(CO)5Br C5O5BrTc
  5000 Tc(CO)5Br (Geo)C5O5BrTc
  5001 Technetium(III) tribromide (Geo)Br3Tc
  5002 Technetium(III) tribromideBr3Tc
  5003 Tc(VI)NBr4(-) (DANNIP) (Geo)NBr4Tc
  5004 Tc(VI)NBr4(-) (DANNIP)NBr4Tc
  5005 Ruthenium, atomRu
  5006 Ru(Cp)2 (CYCPRU07) (Geo)C10H10Ru
  5007 Ru(Cp)2 (CYCPRU07)C10H10Ru
  5008 Ruthenocene (Geo)C10H10Ru
  5009 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