Accuracy

ruthenocene   5009 Ruthenocene

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    #  Species Formula
  4999 Tc(CO)5BrC5O5BrTc
  5000 Tc(CO)5Br (Geo)C5O5BrTc
  5001 Technetium(III) tribromide (Geo)Br3Tc
  5002 Technetium(III) tribromideBr3Tc
  5003 Tc(VI)NBr4(-) (DANNIP) (Geo)NBr4Tc
  5004 Tc(VI)NBr4(-) (DANNIP)NBr4Tc
  5005 Ruthenium, atomRu
  5006 Ru(Cp)2 (CYCPRU07) (Geo)C10H10Ru
  5007 Ru(Cp)2 (CYCPRU07)C10H10Ru
  5008 Ruthenocene (Geo)C10H10Ru
  5009 Ruthenocene C10H10Ru
  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


ΔHf: 58.0 kcal/mol,     REF: No reference available, but data are consistent with other data.
I.P.: 4.5 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
Ruthenocene
 I=4.523 IR=PW91D H=58 HR=DUMMY
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.22183732 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.43645521 +1   71.1556763 +1    0.0000000 +0     2     1     0
  C     1.43642388 +1  107.9938105 +1   61.9601657 +1     3     2     1
  C     1.43635480 +1  107.9988350 +1    0.0643443 +1     4     3     2
  C     1.43614509 +1   71.1743995 +1  117.4666985 +1     2     1     3
  H     1.07598120 +1  129.5962370 +1  121.3922524 +1     2     1     6
  H     1.07586342 +1  125.7461887 +1  172.0338167 +1     3     2     4
  H     1.07601226 +1  125.7260013 +1  172.1055155 +1     4     3     5
  H     1.07597854 +1  125.7156367 +1  172.1090491 +1     5     4     3
  H     1.07600336 +1  125.7402957 +1  125.8898266 +1     6     2     1
  C     2.22141881 +1  113.2315004 +1  121.2496328 +1     1     2     3
  C     1.43659584 +1   71.1685729 +1  121.2307197 +1    12     1     2
  C     1.43637047 +1  107.9839791 +1   61.9624572 +1    13    12     1
  C     1.43628320 +1  107.9888321 +1    0.0673578 +1    14    13    12
  C     1.43626217 +1   71.2026566 +1  117.4744228 +1    12     1    13
  H     1.07601501 +1  129.6094139 +1  121.4096876 +1    12     1    16
  H     1.07584112 +1  125.7588562 +1  171.9852637 +1    13    12    14
  H     1.07597687 +1  125.7156526 +1  172.0720077 +1    14    13    15
  H     1.07598573 +1  125.7116840 +1  172.0746353 +1    15    14    13
  H     1.07600435 +1  125.7350096 +1  125.9051193 +1    16    12     1