Soft experimental constraints for soft interactions: a spectroscopic benchmark data set for weak and strong hydrogen bonds.

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ID: 19599
2019
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Ranked #36 of 184 articles by views in Physical chemistry chemical physics : PCCP

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Abstract
An experimental benchmark data base on rotational constants, vibrational properties and energy differences for weakly and more strongly hydrogen-bonded complexes and their constituents from the spectroscopic literature is assembled. It is characterized in detail and finally contracted to a more compact, discriminatory set (ENCH-51, for Experimental Non-Covalent Harmonic with 51 entries). The meeting points between theory and experiment consist of equilibrium rotational constants and harmonic frequencies and energies, which are back-corrected from experimental observables and are very easily accessible by quantum chemical calculations. The relative performance of B3LYP-D3, PBE0-D3 and M06-2X density functional theory predictions with a quadruple-zeta basis set is used to illustrate systematic errors, error compensation and selective performance for structural, vibrational and energetical observables. The current focus is on perspectives and different benchmarking methodologies, rather than on a specific theoretical method or a specific class of compounds. Extension of the data base in chemical, observable and quantum chemical method space is encouraged.
Reference Key
oswald2019softphysical Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Oswald, Sönke;Suhm, Martin A;
Journal Physical chemistry chemical physics : PCCP
Year 2019
DOI
10.1039/c9cp03651b
URL
Keywords Keywords not found

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