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MATLAB Source Code - 453 B - MD5: 496add640030ef26689894a2698b2fa4
MATLAB Source Code - 1.7 KB - MD5: 2bf1c884d3653ead92c725ac2eb1fcc6
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MATLAB Source Code - 500 B - MD5: d8ea5c7d17e078c6d56ad091ce896c78
Feb 23, 2023
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
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(A...
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