[CP2K-user] [CP2K:18181] The Choice of XC Functional in the Simulation of Organic Radical Decomposition

[廉永健]

Hello all. Recently, when I studied CP2K to do some research, I found that 
BLYP functional and B3LYP functional have different results. To be exact, I 
did a gas phase decomposition process of organic  peroxy  radicals 
(HOOCH2SC •=O). See the attachment for the specific molecular structure. It 
has two decomposition paths CO and OCS. The reaction energy barrier of CO 
path is only 2.9 kcal/mol, while that of OCS path is 10.97 kcal/mol. BLYP 
functional can only get OCS path result after more than ten attempts, and 
B3LYP functional can only get free radical non decomposition result after 
several 50ps attempts. More interestingly, I used ORCA to do the same 
process. I also chose BLYP functional and B3LYP functional, and the results 
were consistent with those of CP2K. Which functional should I trust?I would 
appreciate it if you could answer my questions.[image: ÆÁÄ»½Øͼ 2022-11-02 
092907.png]

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