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.<img alt="ÆÁÄ»½ØÍ¼ 2022-11-02 092907.png" data-iml="1625562.1000000015" width="215px" height="155px" src="cid:9f7e28b8-51be-4d71-af16-9ef42b35fbd4"> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/1bf8128f-460d-4ca7-b31f-7c76bbf69ef9n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/1bf8128f-460d-4ca7-b31f-7c76bbf69ef9n%40googlegroups.com</a>.