Soft experimental constraints for soft interactions: a spectroscopic benchmark data set for weak and strong hydrogen bonds-Reference-Cited by-同舟云学术

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

Published:2019 Issue:35 Volume:21 Page:18799-18810
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Oswald Sönke¹²³⁴^ORCID,Suhm Martin A.¹²³⁴^ORCID

Affiliation:

1. Institut für Physikalische Chemie

2. Universität Göttingen

3. 37077 Göttingen

4. Germany

Abstract

Experimental data for hydrogen-bonded complexes between a small set of test molecules are converted into a benchmark set for quantum chemistry predictions in the convenient harmonic approximation.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP03651B

Reference113 articles.

1. Basis set consistent revision of the S22 test set of noncovalent interaction energies

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3. Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

4. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

5. Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

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