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

ru(co)4c2h4r   5034 Ethylene ruthenium tetracarbonyl (Geo)

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    #  Species Formula
  5024 Ru(II)N6(2+) (VIYMIZ)C12H18N6Ru
  5025 [Ru(NH3)5H2O]++ (Geo)H17N5ORu
  5026 Methyl ruthenium(III) dihydroxide (Geo)CH5O2Ru
  5027 Ru(II)(C6H6)(H2O)3(2+) (GAWTED) (Geo)C6H12O3Ru
  5028 Ru(II)(C6H6)(H2O)3(2+) (GAWTED)C6H12O3Ru
  5029 Ru(III)O3N3(2+) (GOKBIR) (Geo)C5H18N3O3Ru
  5030 Ru(III)O3N3(2+) (GOKBIR)C5H18N3O3Ru
  5031 Ru(CN)3(CO)3(-) (XIHWEQ) (Geo)C6N3O3Ru
  5032 Ru(CN)3(CO)3(-) (XIHWEQ)C6N3O3Ru
  5033 Ethylene ruthenium tetracarbonylC6H4O4Ru
  5034 Ethylene ruthenium tetracarbonyl (Geo) C6H4O4Ru
  5035 Ruthenium pentacarbonyl (Geo)C5O5Ru
  5036 Ruthenium pentacarbonylC5O5Ru
  5037 Ru(II)(H2O)6(2+) (BONPEZ) (Geo)H12O6Ru
  5038 Ru(II)(H2O)6(2+) (BONPEZ)H12O6Ru
  5039 Ru(II)(H2O)6H12O6Ru
  5040 Ru(II)(H2O)6 (Geo)H12O6Ru
  5041 Ru(CO)3(H2O)3(2+) (GOZYOJ01) (Geo)C3H6O6Ru
  5042 Ru(CO)3(H2O)3(2+) (GOZYOJ01)C3H6O6Ru
  5043 Ru(Acac)2.2H2OC10H18O6Ru
  5044 Ru(Acac)2.2H2O (Geo)C10H18O6Ru


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.
  
 RELSCF=50 PM7
Ethylene ruthenium tetracarbonyl
 <Ru-C(C2H4)> <Ru-C(CO)> GR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.28499700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.97645200 +1  152.1676848 +1    0.0000000 +0     1     2     0
  C     1.90936650 +1   88.3350179 +1   85.9629494 +1     1     2     3
  C     1.55172800 +1  102.5573230 +1   94.2201586 +1     1     2     4
  C     1.90993348 +1   88.1984518 +1   94.1904484 +1     1     2     5
  O     1.15271296 +1  162.1761125 +1  179.6336201 +1     3     2     5
  O     1.15377461 +1  129.4331939 +1 -179.4580018 +1     4     2     1
  O     1.17855758 +1  134.1377342 +1  179.9941396 +1     5     2     1
  O     1.15379892 +1  129.3949016 +1  179.5251503 +1     6     2     1
  C     1.40551254 +1   66.7794294 +1   85.7376582 +1     2     1     4
  H     1.08030054 +1  110.6718029 +1 -116.9548081 +1     2     1    11
  H     1.08030864 +1  110.6561503 +1 -126.0778371 +1     2     1    12
  H     1.08469341 +1  121.5431364 +1  103.9821771 +1    11     2     1
  H     1.08467888 +1  121.5149360 +1  151.9817004 +1    11     2    14