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

rhenium(iii) triiodide   7524 Rhenium(III) triiodide

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    #  Species Formula
  7514 Dimethyl rhenium iodide (Geo)C2H6IRe
  7515 Rhenium(III) oxide iodide (Geo)OIRe
  7516 Rhenium(III) oxide iodideOIRe
  7517 ReC4OI (CIRPAU) (Geo)C8H12OIRe
  7518 ReC4OI (CIRPAU)C8H12OIRe
  7519 Re(CO)5IC5O5IRe
  7520 Re(CO)5I (Geo)C5O5IRe
  7521 Re(III)(CH3)P4IC(+) (BUKMUP) (Geo)C13H39P4IRe
  7522 Re(iv)Cl4I2(=) (Geo)Cl4I2Re
  7523 Rhenium(III) triiodide (Geo)I3Re
  7524 Rhenium(III) triiodide I3Re
  7525 Rhenium, dimer (Geo)Re2
  7526 Rhenium, dimerRe2
  7527 Re(V)2F11(-) (FUZJOZ) (Geo)F11Re2
  7528 Re(V)2F11(-) (FUZJOZ)F11Re2
  7529 Re2Cl6Cl6Re2
  7530 Re2Cl6 (Geo)Cl6Re2
  7531 Osmium, cationOs
  7532 Osmium, atomOs
  7533 OsmoceneC10H10Os
  7534 Osmocene (Geo)C10H10Os


ΔHf: 156.6 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: 0.4 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.: 5.6 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
Rhenium(III) triiodide
 I=5.579 IR=PW91D D=0.415 DR=PW91D H=156.6 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.46678425 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.53441256 +1  128.0611537 +1    0.0000000 +0     1     2     0
  I     2.52845426 +1  129.0964848 +1  178.8788531 +1     1     2     3