Accuracy

Ru(II)N6(2plus) (VIYMIZ)   5022 Ru(II)N6(2+) (VIYMIZ)

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    #  Species Formula
  5012 RuC10 (CEJLOS) (Geo)C13H14Ru
  5013 RuC10 (CEJLOS)C13H14Ru
  5014 RuC10 (BEPJIP) (Geo)C10H11NRu
  5015 RuC10 (BEPJIP)C10H11NRu
  5016 Ru(II)(NH3)6H18N6Ru
  5017 Ru(II)(NH3)6 (Geo)H18N6Ru
  5018 Ru(III)N6(3+) (NEFYAY) (Geo)C5H20N6Ru
  5019 Ru(III)N6(3+) (NEFYAY)C5H20N6Ru
  5020 Ru(III)(CN)6 2T2gC6N6Ru
  5021 Ru(II)N6(2+) (VIYMIZ) (Geo)C12H18N6Ru
  5022 Ru(II)N6(2+) (VIYMIZ) C12H18N6Ru
  5023 [Ru(NH3)5H2O]++ (Geo)H17N5ORu
  5024 Methyl ruthenium(III) dihydroxide (Geo)CH5O2Ru
  5025 Ru(II)(C6H6)(H2O)3(2+) (GAWTED) (Geo)C6H12O3Ru
  5026 Ru(II)(C6H6)(H2O)3(2+) (GAWTED)C6H12O3Ru
  5027 Ru(III)O3N3(2+) (GOKBIR) (Geo)C5H18N3O3Ru
  5028 Ru(III)O3N3(2+) (GOKBIR)C5H18N3O3Ru
  5029 Ru(CN)3(CO)3(-) (XIHWEQ) (Geo)C6N3O3Ru
  5030 Ru(CN)3(CO)3(-) (XIHWEQ)C6N3O3Ru
  5031 Ethylene ruthenium tetracarbonylC6H4O4Ru
  5032 Ethylene ruthenium tetracarbonyl (Geo)C6H4O4Ru


ΔHf: 415.9 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 CHARGE=2 RELSCF=50 PM7
Ru(II)N6(2+) (VIYMIZ)
 H=415.9 HR=PW91D
 Ru     0.00017291 +1  -0.00126582 +1   0.00138756 +1
  N     2.20004510 +1   0.00638073 +1  -0.00880969 +1
  C     3.36228464 +1   0.00025753 +1  -0.00560473 +1
  C     4.79326061 +1  -0.00985387 +1   0.00040996 +1
  N    -2.19962451 +1  -0.01539072 +1   0.01815256 +1
  N    -0.03036137 +1   2.19833649 +1  -0.03128484 +1
  N     0.02987180 +1  -2.20086032 +1   0.03424904 +1
  N    -0.03016760 +1  -0.04394170 +1  -2.19796479 +1
  N     0.03022917 +1   0.03996777 +1   2.20047723 +1
  C    -3.36186340 +1  -0.02462345 +1   0.02922846 +1
  C    -0.05567254 +1   3.36023174 +1  -0.04497206 +1
  C     0.05392988 +1  -3.36271376 +1   0.04824328 +1
  C    -0.05422516 +1  -0.07166406 +1  -3.35971127 +1
  C     0.05453869 +1   0.06336840 +1   3.36228347 +1
  C    -4.79267529 +1  -0.03606865 +1   0.04347173 +1
  C    -0.09101761 +1   4.79067979 +1  -0.06024466 +1
  C     0.08671428 +1  -4.79309839 +1   0.06431488 +1
  C    -0.08779892 +1  -0.10744604 +1  -4.78992683 +1
  C     0.08755968 +1   0.09307465 +1   4.79267955 +1
  H     5.20977185 +1  -0.78620121 +1   0.67919789 +1
  H     5.22112916 +1  -0.21283649 +1  -1.00604688 +1
  H     5.22427573 +1   0.95988881 +1   0.33316445 +1
  H    -5.20459862 +1  -0.78262063 +1   0.75788815 +1
  H    -5.22592176 +1  -0.28327417 +1  -0.95063969 +1
  H    -5.22320473 +1   0.94675856 +1   0.33612481 +1
  H     0.81136549 +1   5.24372849 +1   0.40587381 +1
  H    -0.15037876 +1   5.20353342 +1  -1.09120886 +1
  H    -0.96600501 +1   5.19960660 +1   0.49085661 +1
  H     1.00765849 +1  -5.19150539 +1   0.54377149 +1
  H     0.05248584 +1  -5.23030568 +1  -0.95769671 +1
  H    -0.77009230 +1  -5.23241462 +1   0.62067049 +1
  H     0.80809518 +1  -0.60314986 +1  -5.22434310 +1
  H    -0.97047552 +1  -0.66024927 +1  -5.18001057 +1
  H    -0.13147851 +1   0.90846201 +1  -5.24016659 +1
  H     1.00128572 +1  -0.38781789 +1   5.20640366 +1
  H    -0.77782886 +1  -0.43591798 +1   5.24945151 +1
  H     0.06924873 +1   1.12909696 +1   5.19703145 +1