Accuracy

re(c5h5)(co)3   7431 Re(C5H5)(CO)3

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    #  Species Formula
  7421 Re(II)(NH3)6 (Geo)H18N6Re
  7422 Re(VI)(Me)4O (MOTVIA) (Geo)C4H12ORe
  7423 Re(VI)(Me)4O (MOTVIA)C4H12ORe
  7424 Re(VI)C2O2 (FOHYEG) (Geo)C18H22O2Re
  7425 Re(VI)C2O2 (FOHYEG)C18H22O2Re
  7426 Re(V)N4O2(+) (DXENRD) (Geo)C4H16N4O2Re
  7427 Re(V)N4O2(+) (DXENRD)C4H16N4O2Re
  7428 ReN4(CO)2(+) (CASMAK) (Geo)C10H12N4O2Re
  7429 ReN4(CO)2(+) (CASMAK)C10H12N4O2Re
  7430 Methyl rhenium(VII) trioxide (Geo)CH3O3Re
  7431 Re(C5H5)(CO)3 C8H5O3Re
  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, anionC5O5Re
  7441 Re(V)O5(-) (HEFYAS) (Geo)C12H8O5Re


ΔHf: -21.7 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.: 5.9 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(C5H5)(CO)3
 I=5.918 IR=PW91D H=-21.7 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.35373296 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39322673 +1   74.8178002 +1    0.0000000 +0     2     1     0
  C     1.46236551 +1  106.7808577 +1   57.2426297 +1     3     2     1
  C     1.46473959 +1  108.2729536 +1   11.2864324 +1     4     3     2
  C     1.49344143 +1   71.6952716 +1  115.7981340 +1     2     1     3
  H     1.07367001 +1  122.8154742 +1  118.4447060 +1     2     1     6
  H     1.07120171 +1  128.0722642 +1 -177.5286680 +1     3     2     4
  H     1.07932985 +1  124.3586793 +1  160.9117426 +1     4     3     5
  H     1.07123167 +1  124.9760111 +1  171.2530619 +1     5     4     3
  H     1.07338317 +1  123.4149414 +1  117.7149615 +1     6     2     1
  C     1.90273950 +1  146.6235633 +1 -140.8181439 +1     1     2     3
  C     1.90129578 +1  111.9113648 +1 -142.0848943 +1     1     2    12
  C     1.89143839 +1  123.5336887 +1  -91.4949944 +1     1     2    13
  O     1.15614597 +1  157.0818886 +1 -175.8628360 +1    12     2     1
  O     1.15640268 +1  137.1955607 +1  179.0894925 +1    13     2     1
  O     1.15763868 +1  150.6870966 +1 -178.1636358 +1    14     2     1