On the structure of the lowest spin states of Li13+. Hybrid DFT vs. Benchmark CASSCF-CASPT2 studies

Publication date: Available online 24 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Emiliano Isaías Alanís-Manzano, Alejandro Ramírez-Solís

Source: Computational and Theoretical Chemistry - March 24, 2021 Category: Chemistry Source Type: research