Accuracy

RuC10 (BEPJIP)   5015 RuC10 (BEPJIP)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  5005 Ruthenium, atomRu
  5006 Ru(Cp)2 (CYCPRU07) (Geo)C10H10Ru
  5007 Ru(Cp)2 (CYCPRU07)C10H10Ru
  5008 Ruthenocene (Geo)C10H10Ru
  5009 RuthenoceneC10H10Ru
  5010 RuC10 (JODLIX) (Geo)C10H12Ru
  5011 RuC10 (JODLIX)C10H12Ru
  5012 RuC10 (CEJLOS) (Geo)C13H14Ru
  5013 RuC10 (CEJLOS)C13H14Ru
  5014 RuC10 (BEPJIP) (Geo)C10H11NRu
  5015 RuC10 (BEPJIP) C10H11NRu
  5016 Ru(II)(NH3)6H18N6Ru
  5017 Ru(II)(NH3)6 (Geo)H18N6Ru
  5018 Ru(III)N6(3+) (NEFYAY) (Geo)C5H20N6Ru
  5019 Ru(III)N6(3+) (NEFYAY)C5H20N6Ru
  5020 Ru(III)(CN)6 2T2gC6N6Ru
  5021 Ru(II)N6(2+) (VIYMIZ) (Geo)C12H18N6Ru
  5022 Ru(II)N6(2+) (VIYMIZ)C12H18N6Ru
  5023 [Ru(NH3)5H2O]++ (Geo)H17N5ORu
  5024 Methyl ruthenium(III) dihydroxide (Geo)CH5O2Ru
  5025 Ru(II)(C6H6)(H2O)3(2+) (GAWTED) (Geo)C6H12O3Ru


ΔHf: 92.2 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 PULAY PM7
RuC10 (BEPJIP)
 H=92.2 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.24447457 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.40959235 +1   67.7727758 +1    0.0000000 +0     2     1     0
  C     2.26959474 +1  103.1240789 +1  -90.9764929 +1     1     2     3
  C     2.01381584 +1   79.4171016 +1 -154.1809962 +1     1     2     4
  C     1.41095768 +1  119.1974178 +1  -62.4164236 +1     3     2     1
  C     1.41179462 +1   72.0319567 +1  131.9015724 +1     4     1     2
  C     1.42324332 +1  119.9710131 +1   55.1049713 +1     7     4     1
  C     1.40981069 +1  120.2010102 +1   -1.2773915 +1     8     7     4
  H     1.08180309 +1  117.7069762 +1  113.6189018 +1     2     1     3
  H     1.08453046 +1  108.1067072 +1  127.6240664 +1     2     1    10
  H     1.09433670 +1  120.3526450 +1  175.8473325 +1     3     2     6
  H     1.08941345 +1  132.6840141 +1 -115.1372642 +1     4     1     7
  H     2.17981075 +1   89.0108917 +1  -94.1096299 +1     4     1    13
  H     2.18450682 +1  145.5098690 +1    5.6784389 +1     9     8     7
  H     1.08201798 +1  120.1261606 +1  172.1959101 +1     6     3     2
  H     1.08431453 +1  122.6944215 +1  151.4098605 +1     6     3    16
  H     1.08964349 +1  120.3621801 +1  175.6140733 +1     7     4     8
  H     1.09165661 +1  119.5481835 +1  176.7373636 +1     8     7     9
  H     1.09314934 +1  120.4961457 +1  170.7984376 +1     9     8    15
  N     1.16391594 +1  130.4020646 +1 -175.9698350 +1     5     2     1
  C     1.09161492 +1   34.6782049 +1  -47.3944772 +1    14     4     1
  C     1.09350423 +1   34.7333494 +1   -7.7955590 +1    15     9     8