Accuracy

(ru(nh3)5cl)plusplus r   5063 [Ru(NH3)5Cl]++ (Geo)

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    #  Species Formula
  5053 Ruthenium(IV) oxide difluorideOF2Ru
  5054 Ruthenium(III) trifluoride (Geo)F3Ru
  5055 Ruthenium(III) trifluorideF3Ru
  5056 Ru(III)F6 2T2gF6Ru
  5057 Ru(Cp)(CO)CP (CIMXAX) (Geo)C20H27O2PRu
  5058 Ru(CO)4(PEt3)C10H15O4PRu
  5059 Ru(CO)4(PEt3) (Geo)C10H15O4PRu
  5060 Ru(0)P5 (DOWFIE) (Geo)C15H42P5Ru
  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


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=2 UHF SEXTET RELSCF=10 PM7
[Ru(NH3)5Cl]++
 <Ru-N> <><> <><><> <><><> <><><> <Ru-Cl> GR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.20525600 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.28400927 +1  100.2584755 +1    0.0000000 +0     1     2     0
  N     2.30401688 +1   78.1212474 +1 -176.4597355 +1     1     3     2
  N     2.30621017 +1   78.5775738 +1 -179.6338858 +1     1     2     3
 Cl     2.12674155 +1   83.3795878 +1  -81.2802247 +1     1     2     5
  N     2.24772200 +1  106.8450782 +1 -179.9979002 +1     1     2     6
  H     1.01385351 +1  124.6305115 +1  178.8318346 +1     2     1     3
  H     1.02306441 +1  107.7650208 +1  126.4260733 +1     2     1     8
  H     1.01557964 +1  101.7943533 +1  112.6705770 +1     2     1     9
  H     1.01262842 +1  109.1741662 +1  -25.3014688 +1     3     1     2
  H     1.00998670 +1  131.1540960 +1 -136.6817480 +1     3     1    11
  H     1.02534692 +1   91.2041202 +1 -114.7956210 +1     3     1    12
  H     1.00879927 +1  136.5883389 +1  -51.9902359 +1     4     1     3
  H     1.02286947 +1   94.9253759 +1  122.8184739 +1     4     1    14
  H     1.01575719 +1  100.2155232 +1  107.3864117 +1     4     1    15
  H     1.01015338 +1  115.0168340 +1   74.7290447 +1     5     1     2
  H     1.01857605 +1   96.0075415 +1  112.5064587 +1     5     1    17
  H     1.01695020 +1  121.8930946 +1  113.8649992 +1     5     1    18
  H     1.01429181 +1  110.1002184 +1 -127.3176975 +1     7     1     2
  H     1.01862290 +1   95.7190686 +1  110.5352314 +1     7     1    20
  H     1.01113203 +1  126.7820139 +1  117.0404603 +1     7     1    21