Accuracy

re(c5h5)(c6h6)r   7419 Re(C5H5)(C6H6) (Geo)

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    #  Species Formula
  7409 W(IV)2Cl4O6 (BAKFAU)C6H18O6Cl4W2
  7410 W(IV)2Cl4O6 (BAKFAU) (Geo)C6H20O6Cl4W2
  7411 WF6(2-) (JUTPET) (Geo)F18W4
  7412 Rhenium, cationRe
  7413 Rhenium, atomRe
  7414 ReH3H3Re
  7415 ReH3 (Geo)H3Re
  7416 Re(III)(Cp)2(+) (DAXJIV) (Geo)C10H10Re
  7417 Re(III)(Cp)2(+) (DAXJIV)C10H10Re
  7418 Re(C5H5)(C6H6)C11H11Re
  7419 Re(C5H5)(C6H6) (Geo) C11H11Re
  7420 Re(II)(NH3)6H18N6Re
  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


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)(C6H6)
 <Re-C(C6)> <><> <><><> <><><> <><><> <Re-C(C5)> GR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.21261700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.28674273 +1   65.6919468 +1    0.0000000 +0     1     2     0
  C     1.42189837 +1   72.1770181 +1  101.3291036 +1     2     1     3
  C     1.42477493 +1   71.9946791 +1 -102.2756328 +1     3     1     2
  C     1.42383270 +1  120.0257598 +1   55.6463199 +1     5     3     1
  C     2.26938900 +1  179.9969374 +1   98.9414475 +1     1     2     3
  C     1.43249823 +1   71.7710651 +1  103.3365638 +1     7     1     2
  C     1.43171604 +1   71.8934266 +1 -117.4616804 +1     7     1     8
  C     1.43453583 +1  107.4860167 +1  -62.3559525 +1     8     7     1
  C     1.44091815 +1  108.1932442 +1   -0.0547848 +1    10     8     7
  H     1.08825179 +1  127.1913358 +1  114.9708405 +1     2     1     4
  H     1.08847907 +1  127.9324869 +1 -114.2659932 +1     3     1     5
  H     1.08805050 +1  119.8522892 +1  123.5626601 +1     4     2     1
  H     1.08779151 +1  120.1118898 +1  179.7123686 +1     5     3     6
  H     1.08792322 +1  120.0146321 +1  179.7976488 +1     6     5     3
  H     1.07340027 +1  124.5531257 +1 -121.2513531 +1     7     1     9
  H     1.07220020 +1  126.1400016 +1 -177.7474847 +1     8     7    10
  H     1.07166221 +1  126.0684384 +1 -119.8062255 +1     9     7     1
  H     1.07338469 +1  126.0238316 +1 -178.2787054 +1    10     8    11
  H     1.07305351 +1  125.8151178 +1 -178.0999733 +1    11    10     8
  C     1.42158753 +1   72.4818393 +1  115.1314658 +1     2     1    12
  H     1.08824040 +1  119.7790072 +1 -123.5634807 +1    22     2     1