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 |
Microsolvation
| Microsolvation | ||
| TS | -315.37294 | |
| Reactant | -315.40634 | |
| Barrier Height | 0.03340 | Hartree |
| 21.0 | kcal/mol |
Continuum Model
| Continuum | ||
| TS | -239.18791 | |
| Reactant | -239.22035 | |
| Barrier Height | 0.03244 | Hartree |
| 20.4 | kcal/mol |
