Accuracy

Mo(VI)O2Br2N2 (BPYRMO)   4891 Mo(VI)O2Br2N2 (BPYRMO)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  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
  4891 Mo(VI)O2Br2N2 (BPYRMO) C10H8N2O2Br2Mo
  4892 Molybdenum(III) tribromideBr3Mo
  4893 Molybdenum(IV) tetrabromideBr4Mo
  4894 Mo(III)Br4S2(-) (CUVTUI) (Geo)C4H12S2Br4Mo
  4895 Mo(III)Br4S2(-) (CUVTUI)C4H12S2Br4Mo
  4896 Mo(VI)Br6 d0 (Geo)Br6Mo
  4897 Mo2C17 (ALLCPM10) (Geo)C17H14O4Mo2
  4898 Mo2C17 (ALLCPM10)C17H14O4Mo2
  4899 Mo2O6O6Mo2
  4900 Molybdenum trioxide, dimerO6Mo2
  4901 Molybdenum acetate (Geo)C8H12O8Mo2


ΔHf: -86.7 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)O2Br2N2 (BPYRMO)
 H=-86.7 HR=PW91D
 Mo     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.46882859 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.46827929 +1  144.7171033 +1    0.0000000 +0     1     2     0
  O     1.70021986 +1  100.6067678 +1  126.0098370 +1     1     2     3
  N     2.34563187 +1   75.6954816 +1 -162.6231740 +1     1     2     4
  C     4.59286294 +1   78.0856529 +1   86.6690811 +1     1     2     5
  C     1.40200143 +1   13.7037573 +1  106.9969094 +1     6     1     2
  C     1.36684167 +1  120.2822444 +1   79.2943369 +1     5     1     2
  C     1.39642691 +1  121.5295643 +1 -179.9622983 +1     8     5     1
  C     1.39728668 +1  118.9441430 +1    0.0270398 +1     9     8     5
  C     1.38945757 +1  119.5215603 +1    0.0144570 +1    10     9     8
  C     1.34895699 +1  120.5547031 +1 -179.9203898 +1     5     1     8
  N     1.34889014 +1  121.9983033 +1    2.7745592 +1     7     6     1
  O     1.70055033 +1  100.9528080 +1 -177.4000972 +1     1     2     6
  H     2.71861144 +1   77.9764351 +1  179.3566703 +1     9     8    10
  H     2.16004068 +1  130.9534437 +1  177.5138667 +1     6     1     7
  H     1.08932244 +1  133.6302676 +1  178.6740335 +1     6     1    16
  H     1.10710240 +1  122.0732412 +1 -179.6832995 +1     7     6    13
  H     1.08821369 +1  120.9789724 +1    0.6596696 +1     9     8    15
  H     1.09187616 +1  119.9096247 +1  179.9856544 +1    10     9    11
  H     1.08931863 +1  121.2113580 +1  179.9675114 +1    11    10     9
  H     1.10728366 +1  115.9265349 +1   -0.0780750 +1    12     5     1
  C     1.48235066 +1  115.3270055 +1  179.9406532 +1     8     5     9
  C     1.09184581 +1   33.6269162 +1   -0.9641569 +1    16     6     1
  C     1.08814049 +1   94.6672323 +1    0.4582075 +1    15     9     8