1.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

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(1)Gas

Figure 1 The transition state structure of gas model

Figure 2 The IRC calculation of the gas model 

By performing IRC calculations, it ensures that the structure I have calculated represents the transition state between the two given structures.

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(2)Microsolvation

Figure 3 The transition state structure of microsolvation model

Figure 4 The IRC calculation of the microsolvation model

Table 2 Barrier height calculation of the microsolvation model

	reactant	transition state	product	barrier height(kcal/mol)
energy ( hartree )	-315.38149	-315.37293	-315.40571	20.6

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(3)Continuum Model

Figure 5 The transition state structure of continuum model

Figure 6 The IRC calculation of the continuum model

Table 3 Barrier height calculation of the continuum model

	reactant	transition state	product	barrier height(kcal/mol)
energy ( hartree )	-315.381489	-315.37293	-315.40568	20.6