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

Pavlo Solntsev

I would recommend you to read some text-book about physical chemistry. All your questions already answered.

Good luck.

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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