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

Ru(III)N2Cl4(-) (FUMWIT)   5088 Ru(III)N2Cl4(-) (FUMWIT)

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    #  Species Formula
  5078 Ru(III)N3Cl3 (PIDMUK) (Geo)C2H8N3OCl3Ru
  5079 Ru(III)N3Cl3 (PIDMUK)C2H8N3OCl3Ru
  5080 Ru(CO)3CL3 (DEYJOG) (Geo)C3O3Cl3Ru
  5081 Ru(CO)3CL3 (DEYJOG)C3O3Cl3Ru
  5082 Ru(CO)3Cl3(-) (JEDUUI) (Geo)C3O3Cl3Ru
  5083 RuCl4N2 (MAWFAR) (Geo)C4H6N2Cl4Ru
  5084 RuCl4N2 (MAWFAR)C4H6N2Cl4Ru
  5085 Ru(III)Cl4N2(-) (JAYSOR) (Geo)C10H8N2Cl4Ru
  5086 Ru(III)Cl4N2(-) (JAYSOR)C10H8N2Cl4Ru
  5087 Ru(III)N2Cl4(-) (FUMWIT) (Geo)C6H14N4Cl4Ru
  5088 Ru(III)N2Cl4(-) (FUMWIT) C6H14N4Cl4Ru
  5089 Ru(IV)Cl6(2-) (YARREP) (Geo)Cl6Ru
  5090 Ru(IV)Cl6(2-) (YARREP)Cl6Ru
  5091 Ru(III)Cl6(3-) (YOJBUU01) (Geo)Cl6Ru
  5092 Ru(III)Cl6(3-) (YOJBUU01)Cl6Ru
  5093 Ruthenium(I) bromide (Geo)BrRu
  5094 Ruthenium(I) bromideBrRu
  5095 Ru(Cp)(CO)2Br (BUPNOP) (Geo)C7H5O2BrRu
  5096 Ru(Cp)(CO)2Br (BUPNOP)C7H5O2BrRu
  5097 Ruthenium(IV) oxide dibromide (Geo)OBr2Ru
  5098 Ruthenium(IV) oxide dibromideOBr2Ru


ΔHf: -92.5 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(III)N2Cl4(-) (FUMWIT)
 H=-92.5 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.82582439 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.16683241 +1   90.7544012 +1    0.0000000 +0     1     2     0
  N     2.37902765 +1  129.3689944 +1  166.8245865 +1     2     1     3
  C     1.45758407 +1  134.6047648 +1  110.4619730 +1     2     1     4
  C     1.56540713 +1  105.0826788 +1 -133.0510099 +1     5     2     1
  C     1.47718760 +1  110.0174239 +1 -147.3153531 +1     2     1     5
 Cl     2.55865009 +1   84.4208301 +1  168.0565620 +1     1     2     3
  N     1.87047088 +1   95.2596746 +1 -174.2424731 +1     1     8     2
  C     1.46651665 +1  118.7950590 +1   -4.4692301 +1     9     1     8
  C     1.46659844 +1  131.3990648 +1  170.6332449 +1     9     1    10
  C     1.55874009 +1  105.3200976 +1  170.1920554 +1    10     9     1
  N     1.49421824 +1  107.3761308 +1 -153.2506131 +1    11     9     1
  H     1.11064616 +1  109.9995915 +1  120.8743207 +1     5     2     6
  H     1.10537044 +1  110.8725433 +1 -114.8282188 +1     6     5     2
  H     1.13088142 +1  109.2099691 +1    8.1366994 +1     7     2     1
  H     1.11589940 +1  109.1881337 +1 -120.1826906 +1    10     9    12
  H     1.11610010 +1  110.6064261 +1  121.8288730 +1    11     9    13
  H     1.09976644 +1  112.4550100 +1 -136.2899404 +1    12    10     9
  H     1.02479894 +1  106.7406432 +1   31.4774656 +1     4     2     1
  H     1.10791888 +1  110.3895136 +1  118.7169487 +1     5     2    14
  H     1.10095522 +1  111.7828259 +1 -120.6094096 +1     6     5    15
  H     1.11426174 +1  110.6933978 +1 -120.6438609 +1     7     2    16
  H     1.10994181 +1  110.5005623 +1 -118.1351917 +1    10     9    17
  H     1.11663829 +1  110.1200337 +1  120.6440019 +1    11     9    18
  H     1.10676497 +1  110.9891955 +1 -120.8788444 +1    12    10    19
  H     1.01929881 +1  110.2515806 +1   92.2405493 +1    13    11     9
 Cl     2.18088207 +1   96.0669692 +1 -138.0581395 +1     1     2     7
 Cl     2.49027550 +1   91.3100075 +1 -172.7177488 +1     1     2    28