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

Mo(VI)O2Br2N2 (BPYRMO)   4893 Mo(VI)O2Br2N2 (BPYRMO)

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    #  Species Formula
  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
  4893 Mo(VI)O2Br2N2 (BPYRMO) C10H8N2O2Br2Mo
  4894 Molybdenum(III) tribromideBr3Mo
  4895 Molybdenum(IV) tetrabromideBr4Mo
  4896 Mo(III)Br4S2(-) (CUVTUI) (Geo)C4H12S2Br4Mo
  4897 Mo(III)Br4S2(-) (CUVTUI)C4H12S2Br4Mo
  4898 Mo(VI)Br6 d0 (Geo)Br6Mo
  4899 Mo2C17 (ALLCPM10) (Geo)C17H14O4Mo2
  4900 Mo2C17 (ALLCPM10)C17H14O4Mo2
  4901 Mo2O6O6Mo2
  4902 Molybdenum trioxide, dimerO6Mo2
  4903 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