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)