Accuracy

RuN4SCl(plus) (LUNXOH)   5065 RuN4SCl(+) (LUNXOH)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  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
  5074 Ruthenium(III) trichloride (Geo)Cl3Ru
  5075 Ruthenium(III) trichlorideCl3Ru


ΔHf: -11.2 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
RuN4SCl(+) (LUNXOH)
 H=-11.2 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.37846357 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.32420334 +1   75.7312884 +1    0.0000000 +0     1     2     0
  S     1.94787832 +1   94.4762436 +1 -164.9108055 +1     1     2     3
  O     1.44664279 +1  125.8788579 +1   63.4640562 +1     4     1     2
  N     2.34740550 +1  107.5768197 +1  -87.9675470 +1     1     2     4
  O     1.45333168 +1  115.3758570 +1  179.0877458 +1     4     1     5
  N     2.42079455 +1   73.0761380 +1  177.5375633 +1     1     2     6
  N     2.32898341 +1  168.9871559 +1   88.2692229 +1     1     2     8
  H     1.00573870 +1  124.8699644 +1  169.4658408 +1     2     1     3
  H     1.01724441 +1   89.8838882 +1  112.7478714 +1     2     1    10
  H     1.01064070 +1  115.4432965 +1  108.7394403 +1     2     1    11
  H     1.01688477 +1   90.3948058 +1  -28.4359048 +1     6     1     2
  H     1.00592690 +1  118.1691965 +1 -109.7433808 +1     6     1    13
  H     1.01659216 +1  121.1236550 +1 -137.2849663 +1     6     1    14
  H     1.01207464 +1  107.9435712 +1  -91.4321539 +1     8     1     2
  H     1.00816190 +1  124.5781145 +1  129.4143345 +1     8     1    16
  H     1.01225124 +1   98.7129953 +1  118.0105207 +1     8     1    17
  H     1.01014488 +1  101.6732471 +1  -98.9703807 +1     9     1     2
  H     1.00535941 +1  134.6172458 +1 -131.3306019 +1     9     1    19
  H     1.01624018 +1   93.1343298 +1 -120.7305619 +1     9     1    20