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王昱喬-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

Data Link : Google Drive

Gas

Gas phase
TS -239.10423
Reactant -239.10534
Barrier Height 0.00111 Hartree
0.7 kcal/mol

gasphase.png

 

Microsolvation

Microsolvation
TS -315.37294
Reactant -315.40634
Barrier Height 0.03340 Hartree
21.0 kcal/mol

microsolvation.png

 

Continuum Model

Continuum
TS -239.18791
Reactant -239.22035
Barrier Height 0.03244 Hartree
20.4 kcal/mol

continuum.png

 

 

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