The PBE0 functional in combination with a new highly economical triple zeta basis set 3z-S was applied for the benchmark calculations of 13C NMR chemical shifts in a series of 16 plant and marine antimalarial compounds providing a prospective use of the title basis set for the NMR calculations in a wide series of natural products.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-6-74

This dataset derived results are published in:

Manuscript title: Benchmark DFT calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z- S

Journal: Int. J. Quantum Chem