Accuracy

rep739sys033g03pt100ab    545 rep739sys033g03pt100ab

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    #  Species Formula
   535 rep739sys032g01pt100abC4H6NOCl
   536 rep739sys032g02pt100abC5H4NOCl
   537 rep739sys032g03pt100abC2H4NOCl
   538 rep739sys032g04pt100abC4H9OCl
   539 rep739sys032g05pt100abC5H7OCl
   540 rep739sys032g06pt100abC2H7OCl
   541 rep739sys032g07pt100abCH2NOCl
   542 rep739sys032g08pt100abCH5OCl
   543 rep739sys033g01pt100abC3H5NPCl
   544 rep739sys033g02pt100abC3H8PCl
   545 rep739sys033g03pt100ab CH3NPCl
   546 rep739sys033g04pt100abCH6PCl
   547 rep739sys033g05pt100abC4H9NPCl
   548 rep739sys033g06pt100abC4H12PCl
   549 rep739sys034g01pt100abCH2NSCl
   550 rep739sys034g02pt100abC2H4NSCl
   551 rep739sys034g03pt100abCH5SCl
   552 rep739sys034g04pt100abC2H7SCl
   553 rep739sys034g05pt100abC4H6NSCl
   554 rep739sys034g06pt100abC4H9SCl
   555 rep739sys034g07pt100abC5H4NSCl 


  
    CHARGE=0
rep739sys033g03pt100ab
H=2.345+rep739sys033g03pt100a+rep739sys033g03pt100b HR=NCIA HWT=10
  H     2.62999732 +0   0.71779182 +0  -1.38916413 +0
  H     2.35199732 +1   1.93979182 +0   0.25283587 +0
  H     3.01699732 +0   0.00079182 +1   0.50883587 +0
  P     1.93999732 +0   0.64479182 +0  -0.15216413 +0
  C    -1.54484662 +0   1.06165919 +0   0.73934646 +0
 Cl    -1.11942861 +0  -0.37206155 +0   0.08780264 +0
  N    -1.84540981 +0   2.07441268 +0   1.19887245 +0