How can i calculate TOF from DFT calculations?

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Vipin Raj K

Dear Lord Ugwu,

You can calculate the TOF and TON from the values obtained from DFT calculations. Please check the paper from Sebastian Kozuch and Sason Shaik. I have given the link below.

Article How to Conceptualize Catalytic Cycles? The Energetic Span Model

Lord Ugwu

Thank you very much Vipin Raj K, I found the paper very helpful.

Mohanned Alanber

Article Mass spectrometric characterization of small oxocarboxylic a...

Thank you very much Mohanned Alanber , I'll review the article you have recommended

Toyese Oyegoke

https://s3-eu-west-1.amazonaws.com/itempdf74155353254prod/12375047/Revisiting_Catalytic_Cycles__A_Broader_View_Through_the_Energy_Span_Model_v1.pdf

Thank you Toyese Oyegoke and Mohanned Alanber for your contributions in answer to my questions, I appreciate them.