Accuracy

rep739sys025g05pt100ab    488 rep739sys025g05pt100ab

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    #  Species Formula
   478 rep739sys024g04pt100abCH6NF
   479 rep739sys024g05pt100abC2H4NF
   480 rep739sys024g06pt100abC2H8NF
   481 rep739sys024g07pt100abC2H3N2O2F
   482 rep739sys024g08pt100abC6H5N2F
   483 rep739sys024g09pt100abC6H8NF
   484 rep739sys025g01pt100abC4H6NOF
   485 rep739sys025g02pt100abC5H4NOF
   486 rep739sys025g03pt100abC2H4NOF
   487 rep739sys025g04pt100abC4H9OF
   488 rep739sys025g05pt100ab C5H7OF
   489 rep739sys025g06pt100abC2H7OF
   490 rep739sys025g07pt100abCH2NOF
   491 rep739sys025g08pt100abCH5OF
   492 rep739sys026g01pt100abC3H5NFP
   493 rep739sys026g02pt100abC3H8FP
   494 rep739sys026g03pt100abCH3NFP
   495 rep739sys026g04pt100abCH6FP
   496 rep739sys026g05pt100abC4H9NFP
   497 rep739sys026g06pt100abC4H12FP
   498 rep739sys027g01pt100abCH2NFS 


  
    CHARGE=0
rep739sys025g05pt100ab
H=1.776+rep739sys025g05pt100a+rep739sys025g05pt100b HR=NCIA HWT=10
  C    -1.39018488 +0   0.00000000 +0  -1.40000000 +0
  F     0.00000000 +1   0.00000000 +0  -1.40000000 +0
  H    -1.73996569 +0   1.03111366 +1  -1.40000000 +0
  H    -1.74059223 +0  -0.51575960 +0  -2.29279994 +0
  H    -1.74029443 +0  -0.51513681 +0  -0.50638354 +0
  C    -0.24828850 +0  -1.06460600 +0   1.96458898 +0
  C    -0.16177950 +0  -0.69757521 +0   3.26540587 +0
  C     0.16395569 +0   0.69772389 +0   3.26537146 +0
  C     0.24822744 +0   1.06434418 +0   1.96438959 +0
  H     0.46537543 +0   1.99348851 +0   1.47000960 +0
  H     0.31327373 +0   1.33323084 +0   4.12003750 +0
  H    -0.46569345 +0  -1.99287835 +0   1.47003207 +0
  H    -0.30973447 +0  -1.33372803 +0   4.11963764 +0
  O     0.00000000 +0   0.00000000 +0   1.15383200 +0