How long is IRC calculation gonna take using gaussian?

03 February 2023 1 7K Report

Hi, I am conducting a thesis on computational chemistry. How long does it take for an IRC calculation to be finished? My system consists of an SN2 reaction between bromopropane and hydroxide. Im using Gaussian 09- DFT B3LYP- 6-311G++(d,p). Thank you.

Robert Paton

Hard to answer. It depends what type of computational resources you are using to do the calculation (i.e. single core vs. multi-core machine). It's not a large molecule by modern standards so on a typically desktop machine with e.g. 4-8 processors, I might expect to run a calculation like this overnight (i.e. several hours). But that's only a guess....

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