Accuracy

rep739sys022g04pt100ab    461 rep739sys022g04pt100ab

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    #  Species Formula
   451 rep739sys021g03pt100abC2H8S2
   452 rep739sys021g04pt100abC3H8S2
   453 rep739sys021g05pt100abC4H10S2
   454 rep739sys021g06pt100abC6H12S2
   455 rep739sys021g07pt100abC4H6S2
   456 rep739sys021g08pt100abC5H8S2
   457 rep739sys021g09pt100abC7H10S2
   458 rep739sys021g10pt100abC8H8S2
   459 rep739sys022g02pt100abCH2NF
   460 rep739sys022g03pt100abC3H2NF
   461 rep739sys022g04pt100ab HCNF2
   462 rep739sys022g05pt100abC2H4NF
   463 rep739sys022g07pt100abCH5F
   464 rep739sys022g08pt100abC3H5F
   465 rep739sys022g09pt100abCH4F2
   466 rep739sys022g10pt100abC2H7F
   467 rep739sys023g01pt100abC7H6NF
   468 rep739sys023g02pt100abC3H4NF
   469 rep739sys023g03pt100abC3H2NF
   470 rep739sys023g04pt100abC2H4NF
   471 rep739sys023g05pt100abC7H9F 


  
    CHARGE=0
rep739sys022g04pt100ab
H=2.624+rep739sys022g04pt100a+rep739sys022g04pt100b HR=NCIA HWT=10
  F     0.65549693 +0  -0.27452436 +0   1.56871061 +0
  H     0.30449693 +1  -0.12752436 +0   0.72871061 +0
  C    -1.61791773 +0  -0.19351955 +1  -0.76193136 +0
  F    -0.48681447 +0   0.20387957 +0  -1.16502609 +0
  N    -2.64707167 +0  -0.55434048 +0  -0.39503570 +0