The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species
Silvia Alessandrini,
Mattia Melosso,
Luca Bizzocchi
et al.
Abstract:The so-called semiexperimental (SE) approach is a powerful technique for obtaining highly accurate equilibrium structures for isolated systems. This Featured Article describes its extension to open-shell species, thus providing the first systematic investigation on radical equilibrium geometries to be used for benchmarking purposes. The small yet significant database obtained demonstrates that there is no reduction in accuracy when moving from closed-shell species to radicals. We also provide an extension of t… Show more
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