Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Can we infer bond breaking from the DFT THERMOCHEMISTRY calculations
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.
Thu May 1 '14 3:15pm
This message read 863 times