PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

ruthenocene   5011 Ruthenocene

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    #  Species Formula
  5001 Tc(CO)5BrC5O5BrTc
  5002 Tc(CO)5Br (Geo)C5O5BrTc
  5003 Technetium(III) tribromide (Geo)Br3Tc
  5004 Technetium(III) tribromideBr3Tc
  5005 Tc(VI)NBr4(-) (DANNIP) (Geo)NBr4Tc
  5006 Tc(VI)NBr4(-) (DANNIP)NBr4Tc
  5007 Ruthenium, atomRu
  5008 Ru(Cp)2 (CYCPRU07) (Geo)C10H10Ru
  5009 Ru(Cp)2 (CYCPRU07)C10H10Ru
  5010 Ruthenocene (Geo)C10H10Ru
  5011 Ruthenocene C10H10Ru
  5012 RuC10 (JODLIX) (Geo)C10H12Ru
  5013 RuC10 (JODLIX)C10H12Ru
  5014 RuC10 (CEJLOS) (Geo)C13H14Ru
  5015 RuC10 (CEJLOS)C13H14Ru
  5016 RuC10 (BEPJIP) (Geo)C10H11NRu
  5017 RuC10 (BEPJIP)C10H11NRu
  5018 Ru(II)(NH3)6H18N6Ru
  5019 Ru(II)(NH3)6 (Geo)H18N6Ru
  5020 Ru(III)N6(3+) (NEFYAY) (Geo)C5H20N6Ru
  5021 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