Replication Data for: Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?

Version 1.1
Eikås, Karolina Di Remigio; Krupova, Monika; Kristoffersen, Tone; Beerepoot, Maarten T. P.; Ruud, Kenneth, 2023, "Replication Data for: Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?", https://doi.org/10.18710/FBHIJK, DataverseNO, V1
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Description

This dataset contains output files for a conformational search (CREST 2.10), single point energies,optimized geometries, frequencies and VCD properties (Gaussian 16 Rev. B.01) for the eight molecules and their absolute configurations (AC):
Cyclo(Ala-bAla-Pro-bAla): SS, SR
Cyclo(Ala-Gly-Gly-Ser-Gly-Gly): SS, RS
Cyclo(Val-Gly-Gly-Ser-Gly-Gly): SS, RS
Cyclo(Boc-Cys-Pro-Gly-Cys-OMe): RSR, SRR, SSR, SSS
Cyclo(Val-Gly-Ser-Gly-Ala-Gly): RSS, SRS, SSR, SSS
Cyclo(Leu-Gly-Ser-Gly-Ala-Gly): RSS, SRS, SSR, SSS
Cyclo(Boc-Cys-Pro-Leu-Cys-OMe): RSRR, RSSR, SRRR, SRSR, SSRR, SSRS, SSSR, SSSS
Cyclo(Phe-D-Pro-Gly-Arg-Gly-Asp): RRSS, RSRS, RSSR, RSSS, SRSS, SSRS, SSSR, SSSS

The conformational search is done with CREST while the rest is done with GAUSSIAN 16.

And experimental IR and VCD spectra of:
Cyclo(Ala-Gly-Gly-Ser-Gly-Gly): SS
Cyclo(Val-Gly-Gly-Ser-Gly-Gly): SS
Cyclo(Val-Gly-Ser-Gly-Ala-Gly): SSS
Cyclo(Leu-Gly-Ser-Gly-Ala-Gly): SSS

(2023-02-20)
Subject Chemistry
Keyword Cyclic Peptides, Vibrational Circular Dichroism, Chiroptical Spectroscopy, Chirality
Related Publication Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism? Submitted for review.
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