林昶廷-第12週作業1219

  • 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
Transition state -239.08623
reactant -239.105304
Barrier Height 0.01907 Hartree
11.9 kcal/mol

0

 

Microsolvation
Transition state -315.37293
reactant -315.40582
Barrier Height 0.03288 Hartree
20.6 kcal/mol

0

 

Continuum
Transition state -315.37471
reactant -315.38158
Barrier Height 0.00686 Hartree
4.3 kcal/mol

0