林昶廷-第12週作業1219

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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

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

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