Accuracy

rep739sys046g02pt100ab    623 rep739sys046g02pt100ab

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    #  Species Formula
   613 rep739sys043g02pt100abC2H3NFBr
   614 rep739sys043g03pt100abC2H3NFBr
   615 rep739sys043g04pt100abC2H6FBr
   616 rep739sys044g01pt100abC2N2ClBr
   617 rep739sys044g02pt100abC2H3NClBr
   618 rep739sys044g03pt100abC2H3NClBr
   619 rep739sys044g04pt100abC2H6ClBr
   620 rep739sys045g01pt100abC2N2Br2
   621 rep739sys045g02pt100abC2H3NBr2
   622 rep739sys045g03pt100abC2H6Br2
   623 rep739sys046g02pt100ab CH2NI
   624 rep739sys046g03pt100abC3H2NI
   625 rep739sys046g04pt100abHCNFI
   626 rep739sys046g05pt100abC2H4NI
   627 rep739sys046g07pt100abCH5I
   628 rep739sys046g08pt100abC3H5I
   629 rep739sys046g09pt100abCH4FI
   630 rep739sys046g10pt100abC2H7I
   631 rep739sys047g01pt100abC7H6NI
   632 rep739sys047g02pt100abC3H4NI
   633 rep739sys047g03pt100abC3H2NI 


  
    CHARGE=0
rep739sys046g02pt100ab
H=2.589+rep739sys046g02pt100a+rep739sys046g02pt100b HR=NCIA HWT=10
  H     0.34197624 +0  -0.55665534 +0   0.46172187 +0
  H     0.65897624 +1  -1.07265534 +0   0.88972187 +0
  C    -1.67581080 +0   2.05691713 +1   0.54625391 +0
  I    -0.78326666 +0   1.27497034 +0  -1.05753354 +0
  N    -2.19119734 +0   2.50947897 +0   1.47358907 +0