Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



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

Pavlo Solntsev
pavlo.solntsev@gmail.com


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,


[ Previous ] [ Next ] [ Index ]           Thu May 1 '14 7:41pm
[ Reply ] [ Edit ] [ Delete ]           This message read 489 times