1219作業
•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
| reactant(Hartree) | TS(Hartree) | barrier height(kcal/mol) | |
| Gas | -239.10531 | -239.08651 | 11.8 |
| Microsolvation | -315.38149 | -315.37294 | 5.4 |
| Continuum Model | -315.49249 | -315.49246 | 0.02 |
Gas
Microsolvation
Continuum Model
