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

methyl ruthenium(iii) dihydroxider   5026 Methyl ruthenium(III) dihydroxide (Geo)

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    #  Species Formula
  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
  5022 Ru(III)(CN)6 2T2gC6N6Ru
  5023 Ru(II)N6(2+) (VIYMIZ) (Geo)C12H18N6Ru
  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


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=80 PULAY PM7
Methyl ruthenium(III) dihydroxide
 <Ru-O> <><> <Ru-C> GR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.90952000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.96979889 +1  169.7118800 +1    0.0000000 +0     1     2     0
  C     2.05692800 +1   95.2464676 +1  157.0485376 +1     1     2     3
  H     0.91671827 +1  160.2219960 +1  -72.5269646 +1     2     1     3
  H     0.91041834 +1  160.7548422 +1   71.8119083 +1     3     1     2
  H     1.08551496 +1  102.9366919 +1   33.6828082 +1     4     1     2
  H     1.08682413 +1  101.5149369 +1  115.6484773 +1     4     1     7
  H     1.07793856 +1  111.4476906 +1  121.7621849 +1     4     1     8