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

Ru(CN)3(CO)3(-) (XIHWEQ)   5032 Ru(CN)3(CO)3(-) (XIHWEQ)

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    #  Species Formula
  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
  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


ΔHf: -57.0 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.
  
 CHARGE=-1 UHF PM7
Ru(CN)3(CO)3(-) (XIHWEQ)
 H=-57.0 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.86198487 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.96170409 +1   88.3927591 +1    0.0000000 +0     1     2     0
  N     1.16568463 +1  133.8032403 +1 -177.6304401 +1     3     2     1
  O     3.01912807 +1   94.4811708 +1 -176.7998770 +1     1     2     3
  N     3.12705645 +1   87.6728692 +1   88.4333234 +1     1     2     5
  C     1.16345711 +1   31.4043460 +1   -2.1913949 +1     5     2     1
  C     1.16572443 +1   32.5634909 +1   -2.0955850 +1     6     2     1
  O     3.01780938 +1   94.6174808 +1  177.3750840 +1     1     2     6
  C     1.96202430 +1  174.6566651 +1 -135.3661112 +1     1     2     9
  C     1.16355612 +1   31.3424658 +1    2.2671818 +1     9     2     1
  N     1.16560674 +1  177.9954140 +1   80.6060498 +1    10     1    11
  O     1.16305691 +1  177.4693413 +1 -121.9670536 +1     2     1     3