Accuracy

Ru(III)Cl4N2(-) (JAYSOR)   5084 Ru(III)Cl4N2(-) (JAYSOR)

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    #  Species Formula
  5074 Ruthenium(III) trichloride (Geo)Cl3Ru
  5075 Ruthenium(III) trichlorideCl3Ru
  5076 Ru(III)N3Cl3 (PIDMUK) (Geo)C2H8N3OCl3Ru
  5077 Ru(III)N3Cl3 (PIDMUK)C2H8N3OCl3Ru
  5078 Ru(CO)3CL3 (DEYJOG) (Geo)C3O3Cl3Ru
  5079 Ru(CO)3CL3 (DEYJOG)C3O3Cl3Ru
  5080 Ru(CO)3Cl3(-) (JEDUUI) (Geo)C3O3Cl3Ru
  5081 RuCl4N2 (MAWFAR) (Geo)C4H6N2Cl4Ru
  5082 RuCl4N2 (MAWFAR)C4H6N2Cl4Ru
  5083 Ru(III)Cl4N2(-) (JAYSOR) (Geo)C10H8N2Cl4Ru
  5084 Ru(III)Cl4N2(-) (JAYSOR) C10H8N2Cl4Ru
  5085 Ru(III)N2Cl4(-) (FUMWIT) (Geo)C6H14N4Cl4Ru
  5086 Ru(III)N2Cl4(-) (FUMWIT)C6H14N4Cl4Ru
  5087 Ru(IV)Cl6(2-) (YARREP) (Geo)Cl6Ru
  5088 Ru(IV)Cl6(2-) (YARREP)Cl6Ru
  5089 Ru(III)Cl6(3-) (YOJBUU01) (Geo)Cl6Ru
  5090 Ru(III)Cl6(3-) (YOJBUU01)Cl6Ru
  5091 Ruthenium(I) bromide (Geo)BrRu
  5092 Ruthenium(I) bromideBrRu
  5093 Ru(Cp)(CO)2Br (BUPNOP) (Geo)C7H5O2BrRu
  5094 Ru(Cp)(CO)2Br (BUPNOP)C7H5O2BrRu


ΔHf: -94.1 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)Cl4N2(-) (JAYSOR)
 H=-94.1 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     1.97964631 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.30092774 +1   98.3796049 +1    0.0000000 +0     1     2     0
  N     2.28883627 +1   83.6901137 +1 -104.6466325 +1     1     2     3
  C     1.38563183 +1  120.8834225 +1  -86.4892684 +1     4     1     2
  C     1.42341072 +1  119.6298799 +1 -179.7611764 +1     5     4     1
  C     1.37875840 +1  119.2910333 +1   -0.6468365 +1     6     5     4
  C     1.40597535 +1  120.3140378 +1    0.0076141 +1     7     6     5
  C     1.33877596 +1  118.8784062 +1  179.2314700 +1     4     1     5
  H     1.08135825 +1  119.1762630 +1 -179.8845336 +1     6     5     7
  H     1.08635967 +1  120.3471347 +1 -179.9253683 +1     7     6     8
  H     1.07723434 +1  121.0171598 +1 -179.6984339 +1     8     7     6
  H     1.10429745 +1  114.6430769 +1   -0.0458089 +1     9     4     1
 Cl     1.98276027 +1   83.7682597 +1  171.8356862 +1     1     4     2
 Cl     2.30696986 +1   92.4396741 +1 -172.2919821 +1     1     2     4
  N     2.28463897 +1   83.7474906 +1  103.2152548 +1     1     2    15
  C     1.38565166 +1  121.0620043 +1   86.7562662 +1    16     1     2
  C     1.33880046 +1  118.6160245 +1  177.5676876 +1    16     1    17
  C     1.42345370 +1  119.5999451 +1  178.5144802 +1    17    16     1
  C     1.40074462 +1  122.2577361 +1 -178.5273300 +1    18    16     1
  H     1.10470157 +1  114.7020174 +1  179.9440365 +1    18    16    20
  C     1.40576486 +1  118.2427657 +1    0.3382072 +1    20    18    16
  H     1.08134875 +1  119.1851259 +1  179.6226119 +1    19    17    16
  H     1.07724288 +1  120.7161496 +1  179.9401525 +1    20    18    22
  H     1.08641684 +1  119.3318294 +1 -179.8559189 +1    22    20    18