1220HW

20221220HW

  • Find the transition state and calculate the barrier height for CH3F + F− → CH3F + F− with following model.

Model：Gas/Microsolvation/Continuum Model                     Method：MP2/aug-cc-pVTZ

 

gas input file                                                     microsolvation input file                            continuum model input file   

f gf f

Gas:

TS -239.10453 hartree
Reactant -239.10534 hartree
barrier heigh 0.7 kcal/mol

ddd

 

 

 

 

Microsolvation:

TS -315.40506 hartree
Reactant -315.37293 hartree
barrier heigh 20.2 kcal/mol

ddd

 

 

Continuum Model:

TS -239.22035 hartree
Reactant -239.18790 hartree
barrier heigh 20.3 kcal/mol

ddd

data