Accuracy

Re(III)(Cp)2(plus) (DAXJIV)   7417 Re(III)(Cp)2(+) (DAXJIV)

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    #  Species Formula
  7407 W2(CO)10 dianion (Geo)C10O10W2
  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


ΔHf: 338.0 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.
  
 UHF CHARGE=1 PM7
Re(III)(Cp)2(+) (DAXJIV)
 H=338.0 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.18965509 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.45962495 +1   74.1896870 +1    0.0000000 +0     2     1     0
  C     1.42797691 +1  107.4962946 +1   61.8046015 +1     3     2     1
  C     1.45487178 +1  108.3891293 +1    3.3566919 +1     4     3     2
  C     1.45567013 +1   74.6812056 +1  113.9846030 +1     2     1     3
  H     1.08308496 +1  125.5659053 +1  123.2824629 +1     2     1     6
  H     1.08433829 +1  125.5399397 +1 -179.9673611 +1     3     2     4
  H     1.08152290 +1  125.8582435 +1  172.5102887 +1     4     3     5
  H     1.08142547 +1  125.3320315 +1  172.7919205 +1     5     4     3
  H     1.08486370 +1  125.6036218 +1  117.8243068 +1     6     2     1
  C     2.18976192 +1  160.9473364 +1  121.3075334 +1     1     2     3
  C     1.45907859 +1   74.2426108 +1 -121.1740313 +1    12     1     2
  C     1.42810112 +1  107.5144792 +1  -61.7236437 +1    13    12     1
  C     1.45489360 +1  108.3777586 +1   -3.4605929 +1    14    13    12
  C     1.45629222 +1   74.6341150 +1 -113.9749781 +1    12     1    13
  H     1.08304237 +1  125.5823477 +1 -123.1982984 +1    12     1    16
  H     1.08439378 +1  125.5559080 +1  179.8612259 +1    13    12    14
  H     1.08151855 +1  125.8334166 +1 -172.4669385 +1    14    13    15
  H     1.08143714 +1  125.3202799 +1 -172.7302355 +1    15    14    13
  H     1.08480933 +1  125.5897140 +1 -117.8558571 +1    16    12     1