Question from an Organic Chemist to Computational Chemist

Hello,

I've recently defended and a committee member suggested to my boss and I that we revise our computation work when submitting a chapter for publication. Here's the premise: I have a monomer likely with a bent geometry, and were trying to demonstrate this geometry with computation as it may influence polymerization. For the computations I already have, all I did was use a LDA functional with a DZP basis - a pretty standard geometry optimization. My thought was that using COSMO, maybe switching the functional to something else like the popular b3lyp, would make the calculation better suited for publication.

What are your thoughts?

I'd be using my home gaming computer and I have access to the ADF modeling suite.

(***Chemists, sorry I'm a bit tired)

Update: thanks for the replies. I'm going to read some literature and ill post another update.