SCECD: raw Gaussian TDDFT output for a stereoisomer- and conformer-resolved electronic circular dichroism dataset

This record contains the raw quantum-chemical outputs behind the SCECD dataset: the tddft.log of all 578,104 conformers and the crest_selected.xyz of all 121,975 stereoisomers, covering 34,106 chiral natural products. Geometries were optimized at B3LYP/6-31G(d) and the 20 lowest singlet excited states computed at CAM-B3LYP/6-31G(d) with Gaussian 09. The dataset in analysis-ready form is deposited as a separate record linked below.