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

Re(I)(CO)3)N2Br (BATYAW)   7494 Re(I)(CO)3)N2Br (BATYAW)

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    #  Species Formula
  7484 Re(IV)NCl5(-) (AKINUD)C5H5NCl5Re
  7485 Re(IV)Cl6(2-) (AYOLUV) (Geo)Cl6Re
  7486 Re(IV)Cl6(2-) (AYOLUV)Cl6Re
  7487 Rhenium(I) bromide (Geo)BrRe
  7488 Rhenium(I) bromideBrRe
  7489 Dimethyl rhenium bromideC2H6BrRe
  7490 Dimethyl rhenium bromide (Geo)C2H6BrRe
  7491 Rhenium(III) oxide bromide (Geo)OBrRe
  7492 Rhenium(III) oxide bromideOBrRe
  7493 Re(I)(CO)3)N2Br (BATYAW) (Geo)C7H14N2O3BrRe
  7494 Re(I)(CO)3)N2Br (BATYAW) C7H14N2O3BrRe
  7495 Re(CO)5Br (FOWTOA) (Geo)C5O5BrRe
  7496 Re(CO)5Br (FOWTOA)C5O5BrRe
  7497 Re(CO)5BrC5O5BrRe
  7498 Re(CO)5Br (Geo)C5O5BrRe
  7499 Re(V)(Cp)2Br2(+) (CPBRRE) (Geo)C10H10Br2Re
  7500 Re(V)(Cp)2Br2(+) (CPBRRE)C10H10Br2Re
  7501 Rhenium(III) tribromide (Geo)Br3Re
  7502 Rhenium(III) tribromideBr3Re
  7503 Re(V)Br3N2O (BAWSAU) (Geo)C10H8N2OBr3Re
  7504 Re(V)Br3N2O (BAWSAU)C10H8N2OBr3Re


ΔHf: -96.6 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.
  
 UHF PM7
Re(I)(CO)3)N2Br (BATYAW)
 H=-96.6 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.60335932 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.88392419 +1  179.9978060 +1    0.0000000 +0     1     2     0
  N     2.34907238 +1   75.0860253 +1   39.7696390 +1     1     2     3
  N     2.35236581 +1   75.3400905 +1  -95.3727879 +1     1     2     4
  C     1.88971510 +1   99.6123350 +1 -179.5670275 +1     1     2     5
  C     1.89194501 +1   99.8415073 +1   94.4509798 +1     1     2     6
  C     1.48751219 +1  113.7882480 +1   80.4543617 +1     4     1     2
  C     1.48805480 +1  107.3847771 +1  121.6043323 +1     4     1     8
  C     1.48754402 +1  113.5390431 +1  -80.2412259 +1     5     1     2
  C     1.48795224 +1  107.8664888 +1 -121.7881094 +1     5     1    10
  H     1.03348281 +1  108.5705590 +1  117.6589764 +1     4     1     9
  H     1.03338487 +1  108.3709165 +1 -117.8217345 +1     5     1    11
  H     1.10239166 +1  111.0320222 +1   62.8184240 +1     8     4     1
  H     1.77855982 +1   36.0934720 +1  124.5545625 +1    14     8     4
  H     1.10831598 +1  109.5347432 +1 -119.0424240 +1     8     4    14
  H     1.10059938 +1  113.4362650 +1  174.0146667 +1     9     4     1
  H     1.10362150 +1  110.5876164 +1  120.8169336 +1     9     4    17
  H     1.77450067 +1   36.4295876 +1 -121.5638126 +1    17     9     4
  H     1.10238505 +1  110.9862760 +1  -62.9253586 +1    10     5     1
  H     1.10840654 +1  109.5008035 +1  118.9831234 +1    10     5    20
  H     1.09980268 +1  113.3734128 +1  119.5973754 +1    10     5    21
  H     1.10311927 +1  109.8896854 +1  -53.4664368 +1    11     5     1
  H     1.10027584 +1  113.4842713 +1 -120.7136614 +1    11     5    23
  H     1.10404885 +1  110.4804436 +1 -120.5310334 +1    11     5    24
  O     1.16314704 +1  179.1540305 +1  155.2257367 +1     3     1     7
  O     1.16050502 +1  133.0049275 +1  179.0469205 +1     6     2     1
  O     1.16024963 +1  178.4705389 +1  132.2658751 +1     7     1     2