陳宏毅的第十二週作業

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

Model:Gas/Microsolvation/Continuum Model ( PCM,sovlent=Water )

Method:MP2/aug-cc-pVDZ

 

GAS:

 

1

 

 

Microsolvation:

2

 

 

 

Continuum:

3