Accuracy

re(c5h5)(c6h6)   7418 Re(C5H5)(C6H6)

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    #  Species Formula
  7408 W2(CO)10 dianionC10O10W2
  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


ΔHf: 149.0 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.
Dipole: 0.2 Debye,     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.: 4.3 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)(C6H6)
 I=4.326 IR=PW91D D=0.213 DR=PW91D H=149.0 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.28943981 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.29856233 +1   65.1458857 +1    0.0000000 +0     1     2     0
  C     1.42218805 +1   71.6075945 +1  102.6165563 +1     2     1     3
  C     1.42313740 +1   70.9232606 +1 -102.7478748 +1     3     1     2
  C     1.42733237 +1  119.8580494 +1   55.4102380 +1     5     3     1
  C     2.28764250 +1  179.9885671 +1  108.7068893 +1     1     2     3
  C     1.43900154 +1   72.2818789 +1  110.8603069 +1     7     1     2
  C     1.43053394 +1   70.5398373 +1 -117.0040078 +1     7     1     8
  C     1.43244263 +1  108.4881897 +1  -62.1610580 +1     8     7     1
  C     1.43466526 +1  107.8151683 +1    0.2876406 +1    10     8     7
  H     1.08831662 +1  127.0521038 +1  114.3318415 +1     2     1     4
  H     1.08899969 +1  127.5345587 +1 -113.6615606 +1     3     1     5
  H     1.08982570 +1  119.8609519 +1  123.3516667 +1     4     2     1
  H     1.08869164 +1  120.1114603 +1  179.3928285 +1     5     3     6
  H     1.08896502 +1  120.0332957 +1  179.4162828 +1     6     5     3
  H     1.07454586 +1  123.8964457 +1 -120.9210789 +1     7     1     9
  H     1.07477199 +1  125.9954090 +1 -178.2745673 +1     8     7    10
  H     1.07471113 +1  126.1720183 +1 -118.9442590 +1     9     7     1
  H     1.07384215 +1  126.1452957 +1 -177.9167153 +1    10     8    11
  H     1.07507995 +1  126.0814881 +1 -178.3796121 +1    11    10     8
  C     1.42018846 +1   71.9238168 +1  114.3096798 +1     2     1    12
  H     1.09088185 +1  119.6869122 +1 -122.7062997 +1    22     2     1