Accuracy

rep739sys036g01pt100ab    561 rep739sys036g01pt100ab

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    #  Species Formula
   551 rep739sys034g03pt100abCH5SCl
   552 rep739sys034g04pt100abC2H7SCl
   553 rep739sys034g05pt100abC4H6NSCl
   554 rep739sys034g06pt100abC4H9SCl
   555 rep739sys034g07pt100abC5H4NSCl
   556 rep739sys034g08pt100abC5H7SCl
   557 rep739sys035g01pt100abC2N2FCl
   558 rep739sys035g02pt100abC2H3NFCl
   559 rep739sys035g03pt100abC2H3NFCl
   560 rep739sys035g04pt100abC2H6FCl
   561 rep739sys036g01pt100ab C2N2Cl2
   562 rep739sys036g02pt100abC2H3NCl2
   563 rep739sys036g03pt100abC2H6Cl2
   564 rep739sys037g02pt100abCH2NBr
   565 rep739sys037g03pt100abC3H2NBr
   566 rep739sys037g04pt100abHCNFBr
   567 rep739sys037g05pt100abC2H4NBr
   568 rep739sys037g07pt100abCH5Br
   569 rep739sys037g08pt100abC3H5Br
   570 rep739sys037g09pt100abCH4FBr
   571 rep739sys037g10pt100abC2H7Br 


  
    CHARGE=0
rep739sys036g01pt100ab
H=2.224+rep739sys036g01pt100a+rep739sys036g01pt100b 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     1.63127090 +0  -0.00048894 +0   1.26059600 +0
 Cl     0.00000000 +0   0.00000000 +0   1.26059600 +0
  N     2.78330037 +0  -0.00017265 +0   1.26059600 +0