The structure of hydroxyurea has been mentioned in different papers as a and b (attached figure). However, when I try to optimize the structure without restriction (at different theoretical levels), the resulting output is c. why does it happen?
Hello Maryam Souri
Is your method, basis set, phase, etc. similar to the reference items?
I suggest you send your file to the MolQube group and ask them for help. They also support Farsi language. Email: [email protected]
Dear Pablo
Three structures indicated in attached figure have been calculated using different theoretical levels. although different theoretical levels result in different structural parameters, these geometries are so different. in the absence of experimental evidence, how can I find the correct geometry?
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