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Apr 29, 2022
Eikås, Karolina Di Remigio; Ruud, Kenneth; Beerepoot, Maarten T. P., 2022, "Replication Data for: A Computational Protocol for VCD spectra of Cyclic Peptides", https://doi.org/10.18710/VITGV3, DataverseNO, V1
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...
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