Accuracy

rep739sys037g08pt100ab    569 rep739sys037g08pt100ab

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    #  Species Formula
   559 rep739sys035g03pt100abC2H3NFCl
   560 rep739sys035g04pt100abC2H6FCl
   561 rep739sys036g01pt100abC2N2Cl2
   562 rep739sys036g02pt100abC2H3NCl2
   563 rep739sys036g03pt100abC2H6Cl2
   564 rep739sys037g02pt100abCH2NBr
   565 rep739sys037g03pt100abC3H2NBr
   566 rep739sys037g04pt100abHCNFBr
   567 rep739sys037g05pt100abC2H4NBr
   568 rep739sys037g07pt100abCH5Br
   569 rep739sys037g08pt100ab C3H5Br
   570 rep739sys037g09pt100abCH4FBr
   571 rep739sys037g10pt100abC2H7Br
   572 rep739sys038g01pt100abC7H6NBr
   573 rep739sys038g02pt100abC3H4NBr
   574 rep739sys038g03pt100abC3H2NBr
   575 rep739sys038g04pt100abC2H4NBr
   576 rep739sys038g05pt100abC7H9Br
   577 rep739sys038g06pt100abC3H7Br
   578 rep739sys038g07pt100abC3H5Br
   579 rep739sys038g08pt100abC2H7Br 


  
    CHARGE=0
rep739sys037g08pt100ab
H=2.484+rep739sys037g08pt100a+rep739sys037g08pt100b HR=NCIA HWT=10
  C    -1.95908703 +0   0.00000000 +0  -1.90000000 +0
 Br     0.00000000 +1   0.00000000 +0  -1.90000000 +0
  H    -2.28752522 +0   1.03205346 +1  -1.90000000 +0
  H    -2.28691933 +0  -0.51573941 +0  -2.79303855 +0
  H    -2.28719956 +0  -0.51645647 +0  -1.00593239 +0
  C     0.00000000 +0   0.00000000 +0   1.34979713 +0
  C     0.00080385 +0  -0.00003326 +0   2.54567770 +0
  H     0.00000000 +0   0.00000000 +0   0.28835000 +0
  H     0.00180123 +0   0.00003330 +0   3.60709656 +0