Accuracy

rep739sys044g01pt100ab    616 rep739sys044g01pt100ab

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    #  Species Formula
   606 rep739sys042g03pt100abCH5SBr
   607 rep739sys042g04pt100abC2H7SBr
   608 rep739sys042g05pt100abC4H6NSBr
   609 rep739sys042g06pt100abC4H9SBr
   610 rep739sys042g07pt100abC5H4NSBr
   611 rep739sys042g08pt100abC5H7SBr
   612 rep739sys043g01pt100abC2N2FBr
   613 rep739sys043g02pt100abC2H3NFBr
   614 rep739sys043g03pt100abC2H3NFBr
   615 rep739sys043g04pt100abC2H6FBr
   616 rep739sys044g01pt100ab C2N2ClBr
   617 rep739sys044g02pt100abC2H3NClBr
   618 rep739sys044g03pt100abC2H3NClBr
   619 rep739sys044g04pt100abC2H6ClBr
   620 rep739sys045g01pt100abC2N2Br2
   621 rep739sys045g02pt100abC2H3NBr2
   622 rep739sys045g03pt100abC2H6Br2
   623 rep739sys046g02pt100abCH2NI
   624 rep739sys046g03pt100abC3H2NI
   625 rep739sys046g04pt100abHCNFI
   626 rep739sys046g05pt100abC2H4NI 


  
    CHARGE=0
rep739sys044g01pt100ab
H=2.135+rep739sys044g01pt100a+rep739sys044g01pt100b HR=NCIA HWT=10
  C    -1.63127098 +0   0.00000000 +0  -1.78000000 +0
 Cl     0.00000000 +1   0.00000000 +0  -1.78000000 +0
  N    -2.78330030 +0   0.00066159 +1  -1.78000000 +0
  C     1.79346808 +0  -0.00047836 +0   1.37302400 +0
 Br     0.00000000 +0   0.00000000 +0   1.37302400 +0
  N     2.94549757 +0  -0.00023185 +0   1.37302400 +0