Accuracy

Ru(Cp)(CO)2Br (BUPNOP)   5094 Ru(Cp)(CO)2Br (BUPNOP)

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    #  Species Formula
  5084 Ru(III)Cl4N2(-) (JAYSOR)C10H8N2Cl4Ru
  5085 Ru(III)N2Cl4(-) (FUMWIT) (Geo)C6H14N4Cl4Ru
  5086 Ru(III)N2Cl4(-) (FUMWIT)C6H14N4Cl4Ru
  5087 Ru(IV)Cl6(2-) (YARREP) (Geo)Cl6Ru
  5088 Ru(IV)Cl6(2-) (YARREP)Cl6Ru
  5089 Ru(III)Cl6(3-) (YOJBUU01) (Geo)Cl6Ru
  5090 Ru(III)Cl6(3-) (YOJBUU01)Cl6Ru
  5091 Ruthenium(I) bromide (Geo)BrRu
  5092 Ruthenium(I) bromideBrRu
  5093 Ru(Cp)(CO)2Br (BUPNOP) (Geo)C7H5O2BrRu
  5094 Ru(Cp)(CO)2Br (BUPNOP) C7H5O2BrRu
  5095 Ruthenium(IV) oxide dibromide (Geo)OBr2Ru
  5096 Ruthenium(IV) oxide dibromideOBr2Ru
  5097 RuN2(CO)2Br2 (TAWVOC) (Geo)C12H8N2O2Br2Ru
  5098 RuN2(CO)2Br2 (TAWVOC)C12H8N2O2Br2Ru
  5099 Ru(III)N3Br3 (PIDNAR) (Geo)C2H8N3OBr3Ru
  5100 Ru(III)N3Br3 (PIDNAR)C2H8N3OBr3Ru
  5101 Ruthenium, dimer (Geo)Ru2
  5102 Ruthenium, dimerRu2
  5103 Ru2(C8H8)(CO)6 (Geo)C14H8O6Ru2
  5104 Ru2(CO)8 dianion (Geo)C8O8Ru2


ΔHf: -61.3 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.
  
 UHF PM7
Ru(Cp)(CO)2Br (BUPNOP)
 H=-61.3 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.69159276 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.00113545 +1   74.1019384 +1    0.0000000 +0     1     2     0
  C     2.26325699 +1  160.7784539 +1   65.0367541 +1     1     2     3
  C     1.44627802 +1   68.8394913 +1   34.8278244 +1     4     1     2
  C     1.43358480 +1  107.7553023 +1   63.3654099 +1     5     4     1
  C     2.00489102 +1   73.7562261 +1 -162.6451519 +1     1     2     4
  C     1.41378727 +1   71.7687464 +1  118.7015587 +1     4     1     5
  C     1.44593153 +1  108.2850238 +1  -59.4113261 +1     8     4     1
  H     1.07472302 +1  131.0521147 +1  122.8185717 +1     4     1     8
  H     1.07520808 +1  125.4241471 +1  169.3594460 +1     5     4     6
  H     1.07740862 +1  125.9942973 +1  172.2445396 +1     6     5     4
  H     1.07490120 +1  126.3418810 +1 -172.2572325 +1     8     4     9
  H     1.07520305 +1  125.5562991 +1 -171.8361736 +1     9     8     4
  O     1.14859881 +1  122.7917358 +1 -174.6540719 +1     3     2     1
  O     1.14852391 +1  122.2018866 +1  174.5059242 +1     7     2     1