Replication Data for: A Computational Protocol for VCD spectra of Cyclic Peptides

• Main Authors: Eikås, Karolina Di Remigio, Ruud, Kenneth, Beerepoot, Maarten T. P.
• Format: Dataset
• Language: unknown
• Published: 2022
• Subjects: Vibrational Circular Dichroism; Chiroptical Spectroscopy; Conformational search; Chemistry; Cyclic Peptides; Bala; Orca
• Online Access: https://search.dataone.org/view/sha256:02553260786a137d79e29e0b4818117cf0bb9afc75e821b3fa7887ff8666433f

This dataset contains output files for a conformational search (CREST 2.8), optimized geometries, frequencies and Vibrational Circular Dichroism (VCD) properties (Gaussian 16 Rev. B.01) for the seven molecules cyclo(Ala-bAla-Ala-bAla), Cyclo(Ala-bAla-Pro-bAla), Cyclo(Pro-bAla-Pro-bAla), Cyclo(Boc-Cy...