Accuracy

rep739sys029g05pt100ab    512 rep739sys029g05pt100ab

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    #  Species Formula
   502 rep739sys027g05pt100abC4H6NFS
   503 rep739sys027g06pt100abC4H9FS
   504 rep739sys027g07pt100abC5H4NFS
   505 rep739sys027g08pt100abC5H7FS
   506 rep739sys028g01pt100abC2N2F2
   507 rep739sys028g02pt100abC2H3NF2
   508 rep739sys028g03pt100abC2H6F2
   509 rep739sys029g02pt100abCH2NCl
   510 rep739sys029g03pt100abC3H2NCl
   511 rep739sys029g04pt100abHCNFCl
   512 rep739sys029g05pt100ab C2H4NCl
   513 rep739sys029g07pt100abCH5Cl
   514 rep739sys029g08pt100abC3H5Cl
   515 rep739sys029g09pt100abCH4FCl
   516 rep739sys029g10pt100abC2H7Cl
   517 rep739sys030g01pt100abC7H6NCl
   518 rep739sys030g02pt100abC3H4NCl
   519 rep739sys030g03pt100abC3H2NCl
   520 rep739sys030g04pt100abC2H4NCl
   521 rep739sys030g05pt100abC7H9Cl
   522 rep739sys030g06pt100abC3H7Cl 


  
    CHARGE=0
rep739sys029g05pt100ab
H=2.410+rep739sys029g05pt100a+rep739sys029g05pt100b HR=NCIA HWT=10
  C    -1.48554766 +0  -1.16448888 +0   0.02776725 +0
  H    -0.62954766 +1  -0.49348888 +0   0.01176725 +0
  H    -1.45254766 +0  -1.77248888 +1   0.92976725 +0
  H    -2.40354766 +0  -0.58248888 +0   0.01676725 +0
  H    -1.45554766 +0  -1.81148888 +0  -0.84623275 +0
  C     0.26324837 +0   2.09399550 +0  -0.69592453 +0
 Cl     1.18756297 +0   0.93090509 +0  -0.02219744 +0
  N    -0.38967882 +0   2.91560886 +0  -1.17111879 +0