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Can we infer bond breaking from the DFT THERMOCHEMISTRY calculations
Siddheshwar Chopra
sidhusai@gmail.com
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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Thu May 1 '14 3:15pm
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