Crittenden, Deborah2023-03-222023-03-222009Crittenden DL (2009). A Systematic CCSD(T) Study of Long-Range and Non-Covalent Interactions between Benzene and a Series of First and Second Row Hydrides and Rare Gas Atoms. Journal of Physical Chemistry A. 113(8). 1663-1669.1089-56391520-5215https://hdl.handle.net/10092/105281Binding energies, potential energy curves, and equilibrium intermonomer distances describing the interaction between benzene and a series of first - and second-row hydrides and rare gas atoms are calculated using coupled-cluster theory with single, double, and perturbative triple excitations(CCSD(T))in conjunction with a large augmented quadruple-ξ basis set(aug-cc-pVQZ). These benchmark results are accurate to within one eighth of 1 kcal/mol and, as such, provide a reliable foundation for the development and testing of more approximate methods for calculating long-range and noncovalent interactions. © 2009 American Chemical Society.enAll rights reserved unless otherwise statedHydrogenNoble GasesBenzeneMolecular ConformationKineticsElectronsQuantum TheoryThermodynamicsJournal Article2023-02-130202 Atomic, Molecular, Nuclear, Particle and Plasma Physics0306 Physical Chemistry (incl. Structural)0307 Theoretical and Computational ChemistryFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistryFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistryFields of Research::34 - Chemical sciences::3406 - Physical chemistry::340602 - Chemical thermodynamics and energeticsFields of Research::34 - Chemical sciences::3406 - Physical chemistry::340607 - Reaction kinetics and dynamicshttp://doi.org/10.1021/jp809106b