Cl-CH3-Cl (-) TS     51 Cl-CH3-Cl (-) TS

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

   

    #  Species Formula
    41 HOCH3F TS 2CH4OF
    42 OH(-) plus CH3F - HOCH3 plus F(-) TSCH4OF
    43 HF2 TSHF2
    44 FCH3F TS 1CH3F2
    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 (-) TS CH3Cl2
     1 H plus C2H4 - CH3CH2 TSC2H5
     2 CH3 plus C2H4 - CH3CH2CH2 TSC3H7
     3 hc1 - Ring-opening cyclobutene TSC4H6
     4 hc5 - Cyclobutadiene TSC5H6
     5 hc4 - Pentadiene TSC5H8
     6 hc2 - Hexatriene to cyclohexadiene TSC6H8
     7 hc7 - Ethylene plus butadiene Diels-Alder TSC6H10
     8 hc6 - 1,5 Hexadiene TSC6H10
     9 hc8 - Cyclobutadiene plus ethylene TSC7H10
    10 hc3 - Dimethylene to cyclobuta - benzene TSC8H8


ΔHf: 13.4 kcal/mol,     REF: Zheng, J., Zhao, Y,Truhlar, D. G., "The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights", J. Chem. Theory Comput. 2009, 5, 808–821
  
 CHARGE=-1
      Cl-CH3-Cl (-) TS
      h=13.4+"Cl(-) plus CH3Cl" hr=zzh2009
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
 Cl     2.16401800  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.08167300  1   89.9969280  1    0.0000000  0     1     2     0
  H     1.08166800  1   89.9999470  1  119.9938750  1     1     2     3
  H     1.08167300  1   89.9863340  1  119.9922570  1     1     2     4
 Cl     2.16374900  1   90.0114390  1 -179.9908850  1     1     5     2