Post Number: 58
|Posted on Tuesday, December 02, 2008 - 6:11 pm: |
Normally one models a reaction by calculating the energies of the (optimized) reactants, products, and transition state.
If you have located the correct transition state, an IRC should lead you (in one direction) to products, and the other direction to reactants.
All these calculations can be done with WebMO, although you likely will not enough enough CPU time allowed on the demo server to do them well.