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Re^2: Reactant/Product Optimizations

benjoe rey
benz_601@yahoo.com


Hi Alexie,

i am using B3LYP/6-31g(d,p).

Thanks,
Benjoe


On Mon Oct 4 '10 1:38pm, Alexei Popov wrote
-------------------------------------------
>Hi,

>what is the computational method you are using?

>regards,
>Alexei

>On Fri Oct 1 '10 10:18am, benjoe rey wrote
>------------------------------------------
>>Hi everyone, I am currently doing a project where I trace a reaction mechanism computationally. I have a single molecule as reactant and two molecules for the product --- a decomposition reaction. I was wondering if I should optimize the product's structures individually (and just sum up their individual energies for the overall product's energy) or have both of them optimized in single run. Would there be a difference?

>>Thank you very much.


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