Conformational Energy Benchmark for Longer

Alkanes Benchmarking Molecular Conformation Quantum Theory Thermodynamics

Journal

The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903

Informations de publication

Date de publication:
09 Jun 2022
Historique:
pubmed: 27 5 2022
medline: 11 6 2022
entrez: 26 5 2022
Statut: ppublish

Résumé

We present the first benchmark set focusing on the conformational energies of highly flexible, long

Identifiants

DOI: 10.1021/acs.jpca.2c02439 PMID: 35616628
pubmed: 35616628
doi: 10.1021/acs.jpca.2c02439
doi:

Substances chimiques

Alkanes 0

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

3521-3535

Auteurs

Sebastian Ehlert (S)

Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstrasse 4, 53115 Bonn, Germany.
ORCID: 0000-0001-7809-771X

Stefan Grimme (S)

Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstrasse 4, 53115 Bonn, Germany.
ORCID: 0000-0002-5844-4371

Andreas Hansen (A)

Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstrasse 4, 53115 Bonn, Germany.
ORCID: 0000-0003-1659-8206

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Classifications MeSH

questionsmedicales.fr › Composés chimiques organiques › Hydrocarbures › Hydrocarbures acycliques › Alcanes › Conformational Energy Benchmark for Longer
questionsmedicales.fr › Qualité, accès, évaluation des soins de santé › Qualité des soins de santé › Mécanismes d'évaluation des soins de santé › Évaluation de programme › Référenciation › Conformational Energy Benchmark for Longer
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Conformation moléculaire › Conformational Energy Benchmark for Longer
questionsmedicales.fr › Disciplines des sciences naturelles › Physique › Physique nucléaire › Théorie quantique › Conformational Energy Benchmark for Longer
questionsmedicales.fr › Phénomènes physiques › Thermodynamique › Conformational Energy Benchmark for Longer