Accuracy

Mo(VI)O5FN(-) (AFXPCM)   4834 Mo(VI)O5FN(-) (AFXPCM)

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    #  Species Formula
  4824 Molybdenum hexacarbonyl (Geo)C6O6Mo
  4825 Molybdenum hexacarbonylC6O6Mo
  4826 Molybdenum dioxide di(acetylacetonate)C10H14O6Mo
  4827 Mo(acac)3C15H21O6Mo
  4828 Mo(III)O6 (ACACMO) (Geo)C15H21O6Mo
  4829 Mo(III)O6 (ACACMO)C15H21O6Mo
  4830 Mo(III)(Ox)3C6O12Mo
  4831 Mo(III)(Ox)3 (Geo)C6O12Mo
  4832 Molybdenum(I) fluoride (Geo)FMo
  4833 Mo(VI)O5FN(-) (AFXPCM) (Geo)C7H3NO7FMo
  4834 Mo(VI)O5FN(-) (AFXPCM) C7H3NO7FMo
  4835 Molybdenum(II) difluorideF2Mo
  4836 Molybdenum(VI) difluoride dioxideO2F2Mo
  4837 Molybdenum(VI) dioxide difluorideO2F2Mo
  4838 Molybdenum dioxide difluoride (Geo)O2F2Mo
  4839 Molybdenum(III) trifluorideF3Mo
  4840 Molybdenum(IV) tetrafluorideF4Mo
  4841 Molybdenum(III) tetrafluoride 2EF4Mo
  4842 Molybdenum(VI) oxide tetrafluorideOF4Mo
  4843 Molybdenum oxide tetrafluoride (Geo)OF4Mo
  4844 Molybdenum(V) pentafluorideF5Mo


ΔHf: -267.2 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.
  
 CHARGE=-1 PM7
Mo(VI)O5FN(-) (AFXPCM)
 H=-267.2 HR=PW91D
 Mo     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     1.90830649 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.69254050 +1  168.2809569 +1    0.0000000 +0     1     2     0
  O     1.94977744 +1   92.9858588 +1  160.9313660 +1     1     2     3
  O     1.42962773 +1   68.5015793 +1   90.7993250 +1     4     1     2
  O     2.09392637 +1   82.3560399 +1  127.7547449 +1     1     2     4
  O     2.23221519 +1  149.2484598 +1   85.7156631 +1     6     1     2
  O     2.09293285 +1   82.9265253 +1  147.7046515 +1     1     2     6
  O     2.23232325 +1  149.3157498 +1  -85.2339388 +1     8     1     2
  N     2.22028903 +1   76.3372619 +1  -73.7857690 +1     1     2     8
  C     1.20921795 +1   27.5971342 +1   -8.7638083 +1     7     6     1
  C     1.34462071 +1  118.4528932 +1  -85.9026558 +1    10     1     2
  C     1.39458716 +1  120.1547369 +1  175.2799390 +1    12    10     1
  C     1.39900696 +1  118.0762022 +1   -1.1545021 +1    13    12    10
  C     1.39886006 +1  120.8187295 +1   -0.7899668 +1    14    13    12
  C     1.34461299 +1  118.4508265 +1  172.3756772 +1    10     1    12
  C     1.20926301 +1   27.6115492 +1    8.4450520 +1     9     8     1
  H     1.08789500 +1  119.9923580 +1 -179.4095397 +1    13    12    14
  H     1.08844934 +1  119.5930103 +1 -179.3577770 +1    14    13    15
  H     1.08789153 +1  121.9395871 +1 -178.6667395 +1    15    14    13