Accuracy

crmo(ac)4r   4880 CrMo(ac)4 (Geo)

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    #  Species Formula
  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
  4879 Molybdenum(VI) hexachlorideCl6Mo
  4880 CrMo(ac)4 (Geo) C8H12O8CrMo
  4881 Molybdenum Chromium tetraacetateC8H12O8CrMo
  4882 Molybdenum(I) bromide (Geo)BrMo
  4883 Molybdenum(I) bromideBrMo
  4884 Molybdenum(II) dibromideBr2Mo
  4885 Bicyclopentadienyl molybdenum dibromideC10H10Br2Mo
  4886 Mo(Cp)2Br2C10H10Br2Mo
  4887 Molybdenum(VI) dibromide dioxideO2Br2Mo
  4888 Molybdenum(VI) dioxide dibromideO2Br2Mo
  4889 Molybdenum dioxide dibromide (Geo)O2Br2Mo
  4890 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