This dataset is related to the article "Quantum-mechanical treatment of thermal effects on structure and 13C NMR shielding of Buckminsterfullerene C60". "C60_PBE0_pcSseg-1.tar.gz" contains the input and output files for the results computed at PBE0/pcSseg-1 level presented in the article. "Functional_and_basis_set_tests.tar.gz" includes input and output files for different functional/basis set combinations discussed in the Supporting information. Both compressed directories include geometry optimization, geometry after symmetrization, effective geometry calculations and shielding calculations for different isotopomers. The file structure used is explained in the "README" file included in each directory.

2025