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Re^2: Can we infer bond breaking from the DFT THERMOCHEMISTRY calculations

Siddheshwar Chopra

Dear Pavlo and Alex,
Yes I am reading the theories now. Thanks for the guidance. However I would be really encouraged if you could just say YES or NO for the question! :)

Kind Regards,

On Thu May 1 '14 9:07pm, Alex Granovsky wrote
>Dear Siddheshwar,

>read chapters on Transition State Theory and on RRKM theory in your favorite chemical kinetics textbooks.

>Kind regards,
>Alex Granovsky
>On Thu May 1 '14 3:15pm, Siddheshwar Chopra wrote
>>Dear Sir,
>>I wish to know that CAN we study bond breaking of molecules using the DFT THERMOCHEMISTRY calculations for different Temperatures? I want to check the temperatures where bond breaking occurs. I don't want to run separate classical calculations to infer this. Please help.

>>Kind Regards,

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