SPectroscopy Informed Configurational Enhanced Sampling (SPICES)
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资源简介：
Structural dataset of 404 conformers of the dipeptide diphenylalanine (FF) at the PBE-D3(BJ)/6-311G(d,p) and B3LYP-D3(BJ)/6-311G(d,p) level of theory. The associated spectra are provided in a matrix-style format. In here row i corresponds to the spectrum of conformer i going from 1 to 4000cm^-1. Gaussian16 was used for all calculations with default settings.
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Zenodo创建时间：
2026-07-07
