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

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