Accuracy

Ru(CO)3Cl2(H2O) (OLUWUN)   5071 Ru(CO)3Cl2(H2O) (OLUWUN)

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    #  Species Formula
  5061 Ruthenium(I) chloride (Geo)ClRu
  5062 Ruthenium(I) chlorideClRu
  5063 [Ru(NH3)5Cl]++ (Geo)H15N5ClRu
  5064 RuN4SCl(+) (LUNXOH) (Geo)H12N4O2SClRu
  5065 RuN4SCl(+) (LUNXOH)H12N4O2SClRu
  5066 Ru(IV)S6Cl (ETCCRU) (Geo)C15H30N3S6ClRu
  5067 Ru(IV)S6Cl (ETCCRU)C15H30N3S6ClRu
  5068 Ruthenium(IV) oxide dichloride (Geo)OCl2Ru
  5069 Ruthenium(IV) oxide dichlorideOCl2Ru
  5070 Ru(CO)3Cl2(H2O) (OLUWUN) (Geo)C3H2O4Cl2Ru
  5071 Ru(CO)3Cl2(H2O) (OLUWUN) C3H2O4Cl2Ru
  5072 Ru(CO)3Cl2O (ZUHBEJ) (Geo)C7H8O4Cl2Ru
  5073 Ru(CO)3Cl2O (ZUHBEJ)C7H8O4Cl2Ru
  5074 Ruthenium(III) trichloride (Geo)Cl3Ru
  5075 Ruthenium(III) trichlorideCl3Ru
  5076 Ru(III)N3Cl3 (PIDMUK) (Geo)C2H8N3OCl3Ru
  5077 Ru(III)N3Cl3 (PIDMUK)C2H8N3OCl3Ru
  5078 Ru(CO)3CL3 (DEYJOG) (Geo)C3O3Cl3Ru
  5079 Ru(CO)3CL3 (DEYJOG)C3O3Cl3Ru
  5080 Ru(CO)3Cl3(-) (JEDUUI) (Geo)C3O3Cl3Ru
  5081 RuCl4N2 (MAWFAR) (Geo)C4H6N2Cl4Ru


ΔHf: -213.8 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.
  
 UHF PM7
Ru(CO)3Cl2(H2O) (OLUWUN)
 H=-213.8 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.32337033 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.43597179 +1  137.8881393 +1    0.0000000 +0     1     2     0
  O     2.44937925 +1   69.6341853 +1 -103.4814765 +1     1     2     3
  C     2.04669040 +1  107.6453313 +1 -178.9555805 +1     1     2     4
  C     2.04158620 +1   94.4810699 +1 -160.8513781 +1     1     5     2
  C     2.12530360 +1   65.9691341 +1   92.2808149 +1     1     2     5
  H     1.00440857 +1   67.4329362 +1  110.4432260 +1     4     1     2
  H     0.96926792 +1  120.7568330 +1  -93.4368769 +1     4     1     8
  O     1.14666355 +1  135.6066103 +1  179.2758124 +1     5     2     1
  O     1.14764881 +1  176.1889872 +1  153.2593345 +1     6     1     5
  O     1.14440703 +1  119.4859544 +1  175.1528258 +1     7     2     1