FCH3F TS 1     44 FCH3F TS 1

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
    34 N-methyl acetamide, TS, forward reactionC3H7NO
    35 N2OH TSHN2O
    36 1b Nitrous oxide and acetylene TSC2H2N2O
    37 1a Nitrous oxide and ethylene TSC2H4N2O
    38 H plus HF - HF plus H TSH2F
    39 H plus FCH3 - HF plus CH3 TSCH4F
    40 F-CH3-OH (-) TSCH4OF
    41 HOCH3F TS 2CH4OF
    42 OH(-) plus CH3F - HOCH3 plus F(-) TSCH4OF
    43 HF2 TSHF2
    44 FCH3F TS 1 CH3F2
    45 EP(-) plus CH3O(-) TSC3H7O5P
    46 REP(-) plus CH3O(-) TSC5H9O6P
    47 HClH TSH2Cl
    48 CH3 plus FCl - CH3F plus Cl TSCH3FCl
    49 F - CH3 - Cl(-) TS, forward reactionCH3FCl
    50 FCH3Cl TS 1CH3FCl
    51 Cl-CH3-Cl (-) TSCH3Cl2
     1 H plus C2H4 - CH3CH2 TSC2H5
     2 CH3 plus C2H4 - CH3CH2CH2 TSC3H7
     3 hc1 - Ring-opening cyclobutene TSC4H6


ΔHf: -0.3 kcal/mol,     REF: L. Goerigk and S. Grimme in J. Chem. Theory Comput. 2010, 6, 107-126. http://toc.uni-muenster.de/GMTKN/GMTKN24/BH76both.
  
 CHARGE=-1
      FCH3F TS 1
      h=-0.34+"F(-) plus CH3F" hr=bh76
  F     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.82954100  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.08652800  1   90.0000000  1    0.0000000  0     2     1     0
  H     1.08652800  1   90.0000000  1  120.0000080  1     2     1     3
  H     1.08652800  1   90.0000000  1  119.9999810  1     2     1     4
  F     1.82954100  1   90.0000000  1 -180.0000000  1     2     5     1