Accuracy

ethylene ruthenium tetracarbonyl   5031 Ethylene ruthenium tetracarbonyl

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    #  Species Formula
  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
  5026 Ru(II)(C6H6)(H2O)3(2+) (GAWTED)C6H12O3Ru
  5027 Ru(III)O3N3(2+) (GOKBIR) (Geo)C5H18N3O3Ru
  5028 Ru(III)O3N3(2+) (GOKBIR)C5H18N3O3Ru
  5029 Ru(CN)3(CO)3(-) (XIHWEQ) (Geo)C6N3O3Ru
  5030 Ru(CN)3(CO)3(-) (XIHWEQ)C6N3O3Ru
  5031 Ethylene ruthenium tetracarbonyl C6H4O4Ru
  5032 Ethylene ruthenium tetracarbonyl (Geo)C6H4O4Ru
  5033 Ruthenium pentacarbonyl (Geo)C5O5Ru
  5034 Ruthenium pentacarbonylC5O5Ru
  5035 Ru(II)(H2O)6(2+) (BONPEZ) (Geo)H12O6Ru
  5036 Ru(II)(H2O)6(2+) (BONPEZ)H12O6Ru
  5037 Ru(II)(H2O)6H12O6Ru
  5038 Ru(II)(H2O)6 (Geo)H12O6Ru
  5039 Ru(CO)3(H2O)3(2+) (GOZYOJ01) (Geo)C3H6O6Ru
  5040 Ru(CO)3(H2O)3(2+) (GOZYOJ01)C3H6O6Ru
  5041 Ru(Acac)2.2H2OC10H18O6Ru


ΔHf: -118.3 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.
Dipole: 1.6 Debye,     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.
  
 SHIFT=20 PULAY PM7
Ethylene ruthenium tetracarbonyl
 D=1.629 DR=PW91D H=-118.3 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.08348688 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.56842954 +1  145.8018669 +1  180.0000000 +0     1     2     0
  C     1.95094603 +1   86.9660044 +1   89.1914838 +1     1     2     3
  C     1.56905845 +1  107.0070150 +1   91.0107806 +1     1     2     4
  C     1.95118627 +1   86.7463226 +1   90.9096585 +1     1     2     5
  O     1.17623690 +1  177.4943516 +1  -90.4119791 +1     3     1     6
  O     1.15082668 +1  132.4991983 +1 -179.5067192 +1     4     2     1
  O     1.17613700 +1  177.5435897 +1  179.8285820 +1     5     1     2
  O     1.15091757 +1  132.4705541 +1  179.5221641 +1     6     2     1
  C     1.42454253 +1   69.9058262 +1  -89.2109249 +1     2     1     6
  H     1.08427248 +1  113.2445544 +1 -116.1400892 +1     2     1    11
  H     1.08465396 +1  113.2977599 +1 -127.8084768 +1     2     1    12
  H     1.08454751 +1  121.0024284 +1  105.5562549 +1    11     2     1
  H     1.08431116 +1  121.0176036 +1  148.7616341 +1    11     2    14