SCECD: a stereoisomer- and conformer-resolved dataset of computed electronic circular dichroism spectra for chiral natural products
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SCECD holds computed electronic circular dichroism (ECD) spectra for 578,104 conformers of 121,975 stereoisomers of 34,106 chiral natural products carrying one to five tetrahedral stereocentres. This record is the dataset in analysis-ready form: Parquet tables with one row per conformer giving the geometry, the 20 lowest singlet excitation energies, the velocity-gauge electric and the magnetic transition dipoles, the rotatory strengths, the SCF energy and the Boltzmann weight. Geometries were optimized at B3LYP/6-31G(d) and the excited states computed at CAM-B3LYP/6-31G(d) with Gaussian 09. The raw Gaussian output is deposited as the separate record linked below.
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Zenodo创建时间：
2026-09-25
