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- W3201469229 abstract "High level quantum mechanical computations and extensive stochastic searches of the potential energy surfaces of the Alanine dimers uncover rich and complex structural and interaction landscapes. A total of 416 strongly bound (up 13.4 kcal mol-1 binding energies at the DLPNO-CCSD(T)/6-311++G(d,p) level corrected by the basis set superposition error and by the zero point vibrational energies over B3LYP-D3 geometries), close energy equilibrium structures were located, bonded via 32 specific types of intermolecular contacts including Y⋅⋅⋅H-X primary and Y⋅⋅⋅H-C secondary hydrogen bonds, H⋅⋅⋅H dihydrogen contacts, and non conventional anti-electrostatic Y δ-⋯ X δ- interactions. The putative global minimum is triply degenerate, corresponding to the structure of the common dimer of a carboxylic acid. All quantum descriptors of chemical bonding point to a multitude of weak individual interactions within each dimer, whose cumulative effect results in large binding energies and in an attractive fluxional wall of non-covalent interactions in the interstitial region between the monomers." @default.
- W3201469229 created "2021-09-27" @default.
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- W3201469229 creator A5074855295 @default.
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- W3201469229 date "2021-10-22" @default.
- W3201469229 modified "2023-09-30" @default.
- W3201469229 title "A Comprehensive Picture of the Structures, Energies, and Bonding in the Alanine Dimers" @default.
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- W3201469229 doi "https://doi.org/10.1002/cphc.202100585" @default.
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