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

Ru(III)N6(3plus) (NEFYAY)   5021 Ru(III)N6(3+) (NEFYAY)

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    #  Species Formula
  5011 RuthenoceneC10H10Ru
  5012 RuC10 (JODLIX) (Geo)C10H12Ru
  5013 RuC10 (JODLIX)C10H12Ru
  5014 RuC10 (CEJLOS) (Geo)C13H14Ru
  5015 RuC10 (CEJLOS)C13H14Ru
  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


ΔHf: 629.6 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=3 UHF SEXTET PM7
Ru(III)N6(3+) (NEFYAY)
 H=629.6 HR=PW91D
 Ru    -0.02517924 +1  -0.04969965 +1   0.05277287 +1
  N     2.12027482 +1   0.32438654 +1  -0.34517943 +1
  N     0.12717977 +1   2.22143707 +1  -0.16711954 +1
  N    -2.30079881 +1  -0.24216579 +1   0.25902530 +1
  C     4.86588163 +1  -0.07877845 +1   0.07465931 +1
  C     4.41685430 +1   0.83140887 +1  -0.88245178 +1
  C     3.04242474 +1   1.00972260 +1  -1.06792803 +1
  N    -0.34996565 +1  -2.30590715 +1   0.27004538 +1
  H     1.77050684 +1  -1.09736849 +1   1.14904030 +1
  H     4.24953545 +1  -1.51506604 +1   1.58465301 +1
  H     5.95098848 +1  -0.23693122 +1   0.24108994 +1
  H     5.13855882 +1   1.40895594 +1  -1.49112264 +1
  H     2.66169370 +1   1.72034308 +1  -1.81516775 +1
  N     0.12119262 +1   0.07156525 +1  -2.22596342 +1
  N    -0.34664815 +1  -0.17167157 +1   2.31586236 +1
  H    -2.81542450 +1  -0.86172477 +1   0.88029518 +1
  H    -2.62008671 +1  -0.44952950 +1  -0.68668435 +1
  H    -2.62462539 +1   0.70332839 +1   0.45991966 +1
  H    -0.65403324 +1   2.48995249 +1   0.42987774 +1
  H    -0.00373347 +1   2.70673203 +1  -1.04952719 +1
  H     0.96679325 +1   2.60705768 +1   0.26039339 +1
  H    -0.31782376 +1  -2.82791445 +1   1.14288838 +1
  H    -1.13202234 +1  -2.68529334 +1  -0.26058002 +1
  H     0.49523825 +1  -2.55840329 +1  -0.24989188 +1
  H    -0.64820983 +1  -0.55274137 +1  -2.46383473 +1
  H     0.96792476 +1  -0.35502145 +1  -2.59713725 +1
  H    -0.03061098 +1   0.92907426 +1  -2.74876300 +1
  H    -0.29650584 +1  -1.02293426 +1   2.87060277 +1
  H     0.49002011 +1   0.37262029 +1   2.54476145 +1
  H    -1.13691178 +1   0.35859021 +1   2.67786567 +1
  C     2.56635015 +1  -0.56666466 +1   0.59011317 +1
  C     3.91931986 +1  -0.79097513 +1   0.82389806 +1