Accuracy

ReC4OI (CIRPAU)   7517 ReC4OI (CIRPAU)

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    #  Species Formula
  7507 Re(V)Br6(-) (COJYAB)Br6Re
  7508 Re(IV)Br6(2-) (AYOMAC) (Geo)Br6Re
  7509 Re(IV)Br6(2-) (AYOMAC)Br6Re
  7510 Rhenium(I) iodide (Geo)IRe
  7511 Rhenium(I) iodideIRe
  7512 Dimethyl rhenium iodideC2H6IRe
  7513 Dimethyl rhenium iodide (Geo)C2H6IRe
  7514 Rhenium(III) oxide iodide (Geo)OIRe
  7515 Rhenium(III) oxide iodideOIRe
  7516 ReC4OI (CIRPAU) (Geo)C8H12OIRe
  7517 ReC4OI (CIRPAU) C8H12OIRe
  7518 Re(CO)5IC5O5IRe
  7519 Re(CO)5I (Geo)C5O5IRe
  7520 Re(III)(CH3)P4IC(+) (BUKMUP) (Geo)C13H39P4IRe
  7521 Re(iv)Cl4I2(=) (Geo)Cl4I2Re
  7522 Rhenium(III) triiodide (Geo)I3Re
  7523 Rhenium(III) triiodideI3Re
  7524 Rhenium, dimer (Geo)Re2
  7525 Rhenium, dimerRe2
  7526 Re(V)2F11(-) (FUZJOZ) (Geo)F11Re2
  7527 Re(V)2F11(-) (FUZJOZ)F11Re2


ΔHf: 78.4 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.
  
 UHF PM7
ReC4OI (CIRPAU)
 H=78.4 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.64425301 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.69056662 +1  110.6185239 +1    0.0000000 +0     1     2     0
  C     1.97006774 +1  119.8538124 +1  126.8792005 +1     1     2     3
  C     1.32320634 +1   71.1740164 +1  -22.5901547 +1     4     1     2
  C     1.98717726 +1   83.2736527 +1  120.6942831 +1     1     2     4
  C     1.32342421 +1   69.7540955 +1 -159.4029785 +1     6     1     2
  C     1.44513581 +1  145.7389198 +1 -179.0280955 +1     4     1     5
  C     1.44450106 +1  141.3638916 +1 -179.9853881 +1     5     4     1
  C     1.44449749 +1  148.7227407 +1  179.8571007 +1     6     1     7
  C     1.44505848 +1  142.7475011 +1 -178.0269376 +1     7     6     1
  H     1.10261464 +1  112.9118756 +1   29.6988346 +1     8     4     1
  H     1.10440351 +1  111.7935688 +1 -120.9728285 +1     8     4    12
  H     1.10435245 +1  111.9745332 +1 -118.5361447 +1     8     4    13
  H     1.10509055 +1  112.0816818 +1 -101.7461128 +1     9     5     4
  H     1.10353761 +1  112.8617239 +1 -119.9887733 +1     9     5    15
  H     1.10264373 +1  112.2668708 +1 -120.7138303 +1     9     5    16
  H     1.10262579 +1  112.2979481 +1  164.1425802 +1    10     6     1
  H     1.10355783 +1  112.7396206 +1 -120.6695238 +1    10     6    18
  H     1.10505006 +1  112.1608069 +1 -120.0220389 +1    10     6    19
  H     1.10339607 +1  112.3470335 +1  -20.6491138 +1    11     7     6
  H     1.10150629 +1  113.2992054 +1 -121.1687220 +1    11     7    21
  H     1.10590529 +1  111.1299814 +1 -120.0488023 +1    11     7    22