Accuracy

Re(Cp)(CO)3 (COCPRE)   7434 Re(Cp)(CO)3 (COCPRE)

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    #  Species Formula
  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)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, anionC5O5Re
  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


ΔHf: -18.8 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.
  
 UHF PM7
Re(Cp)(CO)3 (COCPRE)
 H=-18.8 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.90139696 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.90288438 +1   95.4327102 +1    0.0000000 +0     1     2     0
  C     2.40069241 +1  101.1043102 +1  165.5715896 +1     1     2     3
  C     1.89158432 +1   79.2081107 +1  -87.7296286 +1     1     2     4
  O     1.15628693 +1  142.5016556 +1 -178.4899045 +1     2     3     1
  O     1.15609131 +1  142.5369795 +1  178.4849836 +1     3     2     1
  O     1.15765752 +1  127.9709637 +1  177.8865601 +1     5     2     1
  H     1.07126724 +1  125.2725221 +1  -11.4663381 +1     4     1     2
  H     2.22122001 +1   83.1924553 +1  104.3253962 +1     4     1     9
  H     2.67698529 +1   86.0683514 +1   59.6770977 +1    10     4     1
  H     2.71349609 +1  108.3194965 +1    1.6126821 +1    11    10     4
  H     2.25531842 +1   81.8261712 +1  156.5173915 +1     4     1    10
  C     1.07317219 +1   29.6071007 +1   -4.1292113 +1    10     4    11
  C     1.07100749 +1   52.0097774 +1   -4.4143296 +1    12    11    10
  C     1.07950550 +1   32.3795397 +1  -47.1251784 +1    13     4     1
  C     1.07337485 +1   56.5373411 +1   -4.0604278 +1    11    10    12