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- W1987333298 abstract "State-of-the-art electronic structure methods have been applied to the simplest prototype of aromatic π−π interactions, the benzene dimer. By comparison to results with a large aug-cc-pVTZ basis set, we demonstrate that more modest basis sets such as aug-cc-pVDZ are sufficient for geometry optimizations of intermolecular parameters at the second-order Møller−Plesset perturbation theory (MP2) level. However, basis sets even larger than aug-cc-pVTZ are important for accurate binding energies. The complete basis set MP2 binding energies, estimated by explicitly correlated MP2−R12/A techniques, are significantly larger in magnitude than previous estimates. When corrected for higher-order correlation effects via coupled cluster with singles, doubles, and perturbative triples [CCSD(T)], the binding energies De (D0) for the sandwich, T-shaped, and parallel-displaced configurations are found to be 1.8 (2.0), 2.7 (2.4), and 2.8 (2.7) kcal mol-1, respectively." @default.
- W1987333298 created "2016-06-24" @default.
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- W1987333298 date "2002-08-15" @default.
- W1987333298 modified "2023-10-18" @default.
- W1987333298 title "Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer" @default.
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- W1987333298 doi "https://doi.org/10.1021/ja025896h" @default.
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