Results of quantum-chemical calculations of nuclear spin-induced optical rotation (NSOR) on a set of oxygen-containing molecules, including dependence of NSOR on dihedral angles. Calculations were performed using DALTON. The output files contain full description of the input files. Data relate to the article "Characteristic nuclear spin-induced optical rotation in oxygen-containing organic molecules" (https://doi.org/10.1039/D3CP02352D)

2023