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Aug 17th, 2015
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  1. #n B3LYP/6-31+G(d) Opt=(TS,ModRedun)
  2.  
  3. CH3CL and F- SN2 reaction opt of initial structure guess
  4.  
  5. -1 1
  6. C -2.66800 3.00189 0.00000
  7. Cl -1.59800 3.00189 0.00000
  8. H -3.02466 3.51292 -0.86979
  9. H -3.02466 3.49963 0.87746
  10. H -3.02467 1.99311 -0.00767
  11. F -4.48858 3.01637 -0.80324
  12.  
  13. 1 6 F
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