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Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?

Theoreticians and experimentalists should work together more closely to establish reliable rankings and benchmarks for quantum chemical methods. Comparison to carefully designed experimental benchmark data should be a priority. Guidelines to improve the situation for experiments and calculations are...

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Bibliografiske detaljer
Udgivet i:Angew Chem Int Ed Engl
Main Authors: Mata, Ricardo A., Suhm, Martin A.
Format: Artigo
Sprog:Inglês
Udgivet: John Wiley and Sons Inc. 2017
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5582598/
https://ncbi.nlm.nih.gov/pubmed/28452424
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/anie.201611308
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