Accuracy

Mo(VI)O2Cl2N2 (AGANEB)   4868 Mo(VI)O2Cl2N2 (AGANEB)

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    #  Species Formula
  4858 Molybdenum(I) chloride (Geo)ClMo
  4859 Molybdenum(I) chlorideClMo
  4860 Bicyclopentadienyl molybdenum dichlorideC10H10Cl2Mo
  4861 mo(cp)2Cl2C10H10Cl2Mo
  4862 Molybdenum(VI) dichloride dioxideO2Cl2Mo
  4863 Molybdenum(VI) dioxide dichlorideO2Cl2Mo
  4864 Molybdenum dioxide dichloride (Geo)O2Cl2Mo
  4865 Mo(VI)O2Cl2N2 (AGANIF) (Geo)C10H8N2O2Cl2Mo
  4866 Mo(VI)O2Cl2N2 (AGANIF)C10H8N2O2Cl2Mo
  4867 Mo(VI)O2Cl2N2 (AGANEB) (Geo)C8H6N4O2Cl2Mo
  4868 Mo(VI)O2Cl2N2 (AGANEB) C8H6N4O2Cl2Mo
  4869 Molybdenum(III) trichlorideCl3Mo
  4870 Mo(III)Cl3O3 (BOHYEC) (Geo)C3H12N6O3Cl3Mo
  4871 Molybdenum(IV) tetrachlorideCl4Mo
  4872 Molybdenum(VI) oxide tetrachlorideOCl4Mo
  4873 Molybdenum oxide tetrachloride (Geo)OCl4Mo
  4874 Mo(V)Cl4O(-) (IWELOL) (Geo)OCl4Mo
  4875 Mo(V)Cl4O(-) (IWELOL)OCl4Mo
  4876 Molybdenum pentachloride (Geo)Cl5Mo
  4877 Molybdenum(V) pentachlorideCl5Mo
  4878 Molybdenum(VI) hexachloride (Geo)Cl6Mo


ΔHf: -77.8 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.
  
 PM7
Mo(VI)O2Cl2N2 (AGANEB)
 H=-77.8 HR=PW91D
 Mo     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.34838318 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.34876221 +1  145.9077518 +1    0.0000000 +0     1     2     0
  O     1.69794176 +1  100.3727456 +1  126.8393243 +1     1     2     3
  O     1.69807559 +1  100.7569775 +1  104.9134404 +1     1     2     4
  N     2.35794214 +1   75.8008960 +1  163.5084659 +1     1     2     5
  N     2.39576676 +1  147.0653037 +1  -78.6210076 +1     6     1     2
  N     2.35656585 +1   76.3501283 +1  -72.0405633 +1     1     2     6
  N     2.39558688 +1  147.0861552 +1   82.9130138 +1     8     1     2
  C     1.34254955 +1   28.4218578 +1   -2.7744204 +1     7     6     1
  C     1.35072581 +1  122.5384747 +1  176.9941465 +1     6     1     7
  C     1.40122930 +1  120.8174059 +1 -178.4111252 +1    11     6     1
  C     1.35088783 +1   89.5470616 +1 -179.8200558 +1     7     6    10
  C     1.34268386 +1   28.4302132 +1   -4.0222598 +1     9     8     1
  C     1.35078654 +1  122.4703856 +1  175.5524817 +1     8     1     9
  C     1.40119963 +1  120.8123813 +1 -177.6415736 +1    15     8     1
  C     1.35092496 +1   89.5508452 +1 -179.7606473 +1     9     8    14
  H     1.10733796 +1  116.2690137 +1  179.9509008 +1    11     6    12
  H     1.08799613 +1  120.8931105 +1 -179.9477351 +1    12    11     6
  H     1.10040291 +1  115.3978376 +1 -179.8696914 +1    13     7     6
  H     1.10741768 +1  116.2665635 +1  179.9386977 +1    15     8    16
  H     1.08799141 +1  120.8949172 +1 -179.9433685 +1    16    15     8
  H     1.10045818 +1  115.3965474 +1 -179.8438219 +1    17     9     8