Accuracy

re(co)5br   7496 Re(CO)5Br

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    #  Species Formula
  7486 Rhenium(I) bromide (Geo)BrRe
  7487 Rhenium(I) bromideBrRe
  7488 Dimethyl rhenium bromideC2H6BrRe
  7489 Dimethyl rhenium bromide (Geo)C2H6BrRe
  7490 Rhenium(III) oxide bromide (Geo)OBrRe
  7491 Rhenium(III) oxide bromideOBrRe
  7492 Re(I)(CO)3)N2Br (BATYAW) (Geo)C7H14N2O3BrRe
  7493 Re(I)(CO)3)N2Br (BATYAW)C7H14N2O3BrRe
  7494 Re(CO)5Br (FOWTOA) (Geo)C5O5BrRe
  7495 Re(CO)5Br (FOWTOA)C5O5BrRe
  7496 Re(CO)5Br C5O5BrRe
  7497 Re(CO)5Br (Geo)C5O5BrRe
  7498 Re(V)(Cp)2Br2(+) (CPBRRE) (Geo)C10H10Br2Re
  7499 Re(V)(Cp)2Br2(+) (CPBRRE)C10H10Br2Re
  7500 Rhenium(III) tribromide (Geo)Br3Re
  7501 Rhenium(III) tribromideBr3Re
  7502 Re(V)Br3N2O (BAWSAU) (Geo)C10H8N2OBr3Re
  7503 Re(V)Br3N2O (BAWSAU)C10H8N2OBr3Re
  7504 Re(IV)Br4N2 (BAWSEY) (Geo)C10H8N2Br4Re
  7505 Re(IV)Br4N2 (BAWSEY)C10H8N2Br4Re
  7506 Re(V)Br6(-) (COJYAB) (Geo)Br6Re


ΔHf: -135.4 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: 3.1 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.: 6.1 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
Re(CO)5Br
 I=6.093 IR=PW91D D=3.113 DR=PW91D H=-135.4 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.98131520 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.00182452 +1   90.4041140 +1    0.0000000 +0     1     2     0
  C     1.93123653 +1   90.7889429 +1  124.8436798 +1     1     2     3
  C     2.00011906 +1   89.4098565 +1   73.7798121 +1     1     2     4
  C     1.98017114 +1  179.8024553 +1 -179.8918158 +1     1     2     5
 Br     2.56577404 +1   89.3046253 +1  -62.1248830 +1     1     2     4
  O     1.15408228 +1  134.5524578 +1 -170.6061954 +1     4     2     1
  O     1.14461686 +1  134.2721449 +1 -172.3549767 +1     5     2     1
  O     1.14719733 +1  135.1578700 +1  168.8505381 +1     3     2     1
  O     1.15066932 +1  134.9610473 +1 -177.0559272 +1     2     3     1
  O     1.15074533 +1  179.2061819 +1   -9.3362093 +1     6     1     5