魏亭宜-第十五週作業

  • 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

 

 

作業 作業 作業

Gas:

TS

-239.10453 hartree

Reactant

-239.10534 hartree

barrier heigh

0.7 kcal/mol

 

Microsolvation:

TS

-315.40506 hartree

Reactant

-315.37293 hartree

barrier heigh

20.2 kcal/mol

 

Continuum Model:

TS

-239.18791 hartree

Reactant

-239.22035 hartree

barrier heigh

20.4 kcal/mol