Closed fredauski closed 3 months ago
Hi @fredauski,
Thank you for pointing this out! This was taken directly from the NIST Computational Chemistry Comparison and Benchmark DataBase... If you search for PF3 and check the CCSD(T)/6-31G* geometry, you'll see the error is from there. I will email them about this, but in the meantime, you can use SMILES to build the PF3 ligand.
I will also add a PF3 from SMILES to the database shortly.
(edited to adjust the link)
Dear all, I just happened to notice that the ligand PF3 (
phosphorustrifluoride.mol
) does not contain the correct structure: