Accuracy

rhenium pentacarbonyl, anion   7440 Rhenium pentacarbonyl, anion

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    #  Species Formula
  7430 Methyl rhenium(VII) trioxide (Geo)CH3O3Re
  7431 Re(C5H5)(CO)3C8H5O3Re
  7432 Re(C5H5)(CO)3 (Geo)C8H5O3Re
  7433 Re(Cp)(CO)3 (COCPRE) (Geo)C8H5O3Re
  7434 Re(Cp)(CO)3 (COCPRE)C8H5O3Re
  7435 ReC6(CO)3(+) (CIZNUU) (Geo)C12H12O3Re
  7436 ReC6(CO)3(+) (CIZNUU)C12H12O3Re
  7437 Re(VII)O4(-) (AMOGOY) (Geo)O4Re
  7438 Re(VII)O4(-) (AMOGOY)O4Re
  7439 Rhenium pentacarbonyl, anion (Geo)C5O5Re
  7440 Rhenium pentacarbonyl, anion C5O5Re
  7441 Re(V)O5(-) (HEFYAS) (Geo)C12H8O5Re
  7442 Re(V)O5(-) (HEFYAS)C12H8O5Re
  7443 Re(IV)(H2O)6 d3 (Geo)H12O6Re
  7444 Re(II)(H2O)6 d5 (Geo)H12O6Re
  7445 Re(II)(H2O)6 2TgH12O6Re
  7446 Re(II)(H2O)6H12O6Re
  7447 Re(II)(H2O)6 (Geo)H12O6Re
  7448 Re(CO)6(+) (FUZJOZ) (Geo)C6O6Re
  7449 Re(CO)6(+) (FUZJOZ)C6O6Re
  7450 Rhenium hexacarbonyl, cation (Geo)C6O6Re


ΔHf: -152.8 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.
I.P.: 0.5 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.
  
 CHARGE=-1 SHIFT=80 PULAY PM7
Rhenium pentacarbonyl, anion
 I=0.523 IR=PW91D H=-152.8 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.94516423 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.94530701 +1  179.9595108 +1  180.0000000 +0     1     2     0
  C     1.94502770 +1   90.0955335 +1  152.8215162 +1     1     2     3
  C     1.82512108 +1   89.9939512 +1   88.5361528 +1     1     2     4
  C     1.94493749 +1   89.9004992 +1   88.5367721 +1     1     2     5
  O     1.16576863 +1  178.7517466 +1  114.0428729 +1     3     2     6
  O     1.16590146 +1  134.9873326 +1 -179.1034678 +1     4     2     1
  O     1.17649690 +1  133.1825203 +1  179.9941929 +1     5     2     1
  O     1.16591074 +1  134.9959523 +1  179.0974850 +1     6     2     1
  O     1.16578401 +1  178.9095081 +1 -141.5232876 +1     2     3     5