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

ruthenium pentacarbonyl   5036 Ruthenium pentacarbonyl

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    #  Species Formula
  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 pentacarbonyl C5O5Ru
  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
  5045 Ru(III)O6 (ACACRU) (Geo)C15H21O6Ru
  5046 Ru(III)O6 (ACACRU)C15H21O6Ru


ΔHf: -155.2 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.
  
 SHIFT=20 PM7
Ruthenium pentacarbonyl
 H=-155.2 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.96648126 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.96421844 +1  179.9166297 +1  180.0000000 +0     1     2     0
  C     1.58279590 +1   89.9111679 +1   16.2737867 +1     1     2     3
  C     1.58302990 +1   89.9763863 +1  119.8199916 +1     1     2     4
  C     1.57845785 +1   90.0140356 +1  119.9420956 +1     1     2     5
  O     1.14837860 +1  179.8164431 +1  -73.0983284 +1     2     1     4
  O     1.14853353 +1  179.8097095 +1   72.1444513 +1     3     1     4
  O     1.17112739 +1  128.7541143 +1  179.9879034 +1     4     2     1
  O     1.17104387 +1  128.8299267 +1  179.9993424 +1     5     2     1
  O     1.17126556 +1  128.7646907 +1  179.7606132 +1     6     2     1