20221227 計算化學第十五週作業

611260037 吳奕霆

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

 

 

1. Gas

E(CH₃F) = -239.065335 h

E(TS) = -239.064551 h

ΔV ^≠= 0.00784 h= 4.9196 kcal/mol

 

 

2. Microsolvation

E(CH₃F) = -315.342731 h

E(TS) = -315.308962 h

ΔV ^≠= 0.033769 h= 21.1900 kcal/mol

 

 

3. Continuum Model

E(CH₃F) = -239.180197 h

E(TS) = -239.148323 h

ΔV ^≠= 0.031874 h= 20.0009 kcal/mol

 

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