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

crmo(ac)4r   4882 CrMo(ac)4 (Geo)

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    #  Species Formula
  4872 Mo(III)Cl3O3 (BOHYEC) (Geo)C3H12N6O3Cl3Mo
  4873 Molybdenum(IV) tetrachlorideCl4Mo
  4874 Molybdenum(VI) oxide tetrachlorideOCl4Mo
  4875 Molybdenum oxide tetrachloride (Geo)OCl4Mo
  4876 Mo(V)Cl4O(-) (IWELOL) (Geo)OCl4Mo
  4877 Mo(V)Cl4O(-) (IWELOL)OCl4Mo
  4878 Molybdenum pentachloride (Geo)Cl5Mo
  4879 Molybdenum(V) pentachlorideCl5Mo
  4880 Molybdenum(VI) hexachloride (Geo)Cl6Mo
  4881 Molybdenum(VI) hexachlorideCl6Mo
  4882 CrMo(ac)4 (Geo) C8H12O8CrMo
  4883 Molybdenum Chromium tetraacetateC8H12O8CrMo
  4884 Molybdenum(I) bromide (Geo)BrMo
  4885 Molybdenum(I) bromideBrMo
  4886 Molybdenum(II) dibromideBr2Mo
  4887 Bicyclopentadienyl molybdenum dibromideC10H10Br2Mo
  4888 Mo(Cp)2Br2C10H10Br2Mo
  4889 Molybdenum(VI) dibromide dioxideO2Br2Mo
  4890 Molybdenum(VI) dioxide dibromideO2Br2Mo
  4891 Molybdenum dioxide dibromide (Geo)O2Br2Mo
  4892 Mo(VI)O2Br2N2 (BPYRMO) (Geo)C10H8N2O2Br2Mo


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.
  
 PULAY PM7
CrMo(ac)4
 <Cr-Mo> <Mo-O><> <Cr-O> GR=PW91D
 Mo     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cr     1.98883400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.13891800 +1   89.4198411 +1    0.0000000 +0     1     2     0
  O     1.99319900 +1   96.1977581 +1   -3.8759090 +1     2     1     3
  C     4.36095831 +1   75.7420310 +1  -80.2297296 +1     2     1     4
  C     1.48886807 +1   11.4646454 +1   23.6294206 +1     5     2     1
  O     1.24634799 +1  122.4420301 +1   32.2715778 +1     6     5     2
  O     1.30449683 +1  117.4743224 +1  178.7055782 +1     6     5     7
  C     4.35567179 +1   75.8497313 +1 -173.5790550 +1     2     1     5
  C     1.48712308 +1   11.8667364 +1   17.8184928 +1     9     2     1
  O     1.24879067 +1  122.5361292 +1   24.0562959 +1    10     9     2
  O     1.30443947 +1  118.0231411 +1  179.3149245 +1    10     9    11
  C     4.30928889 +1   77.7560489 +1   88.9600410 +1     2     1     9
  C     1.48846170 +1   12.1388827 +1  -20.9624473 +1    13     2     1
  O     1.25112158 +1  122.1042878 +1  -31.8769968 +1    14    13     2
  O     1.30151815 +1  117.8426758 +1 -178.8200216 +1    14    13    15
  H     2.58520643 +1  169.4936205 +1  -41.9685562 +1     3     1     2
  H     1.77903854 +1   83.9089032 +1   98.6268162 +1    17     3     1
  H     1.77423316 +1   60.5919541 +1  -98.7892092 +1    18    17     3
  H     1.10127009 +1  101.1286423 +1  154.1338756 +1     5     2     6
  H     1.10233307 +1  111.1114026 +1  115.0336214 +1     5     2    20
  H     1.10213822 +1  120.3167676 +1  125.7288361 +1     5     2    21
  H     1.10200322 +1  103.5205566 +1  132.7068132 +1     9     2    10
  H     1.10312443 +1  105.8674395 +1  113.0471715 +1     9     2    23
  H     1.10249648 +1  123.0733855 +1  123.5313569 +1     9     2    24
  H     1.10252075 +1  104.0608455 +1  123.0626628 +1    13     2    14
  H     1.10171533 +1  104.8069520 +1  112.8639791 +1    13     2    26
  H     1.10234871 +1  123.3959405 +1  124.9500447 +1    13     2    27
  C     1.10204515 +1   68.4054472 +1  -33.8926677 +1    17     3    18
  C     1.26629827 +1  118.8429944 +1    5.4957878 +1     4     2     1