New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

incorrect geometries #2

Open

davkovacs opened this issue Mar 10, 2023 · 0 comments

davkovacs commented Mar 10, 2023

I noticed that many of the structures in the CCSD subset are incorrect. I mean that they don't have the dihedral angle that is specified in the name.

See for example molecule 5.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment