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: DataverseNO 2022
• Subjects: Bala; Orca
• Online Access: https://dx.doi.org/10.18710/vitgv3; https://dataverse.no/citation?persistentId=doi:10.18710/VITGV3

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...