Hi all,

Can we calculate bond dissociation energy (BDE) of some molecules using Dmol3??

For example, if I want to calculate BDE of SICl4 using Dmol3 what should I calculate?

Should I calculate initial SICL4 energy using Geometry Optization task (GO) and also calculate "bond break" SiCl3-Cl energy using GO, then substract total energy of "bond breaking" with initial one??

Or should I using TS search task and looking at Energy of reaction or Energy of barrier results (using SiCl4 as reactant and "bond break" as a product)??

Thank you very much..