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ABSTRACT:
SUBMITTER: Gomez-Pineiro RJ
PROVIDER: S-EPMC7756273 | biostudies-literature | 2020 Dec
REPOSITORIES: biostudies-literature
Gómez-Piñeiro Rogelio J RJ Pantazis Dimitrios A DA Orio Maylis M
Chemphyschem : a European journal of chemical physics and physical chemistry 20201117 24
The reliable prediction of Cu(II) hyperfine coupling constants remains a challenge for quantum chemistry. Until recently only density functional theory (DFT) could target this property for systems of realistic size. However, wave function based methods become increasingly applicable. In the present work, we define a large set of Cu(II) complexes with experimentally known hyperfine coupling constants and use it to investigate the performance of modern quantum chemical methods for the prediction o ...[more]